Crystallography Open Database

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1508830 CIFC17 H12 B F2 N OP 1 21/n 17.67122; 11.9542; 14.336
90; 95.657; 90		1308.26Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys
Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.
The journal of physical chemistry. A, 2013, 117, 252-256
1508831 CIFC14 H9 N O3P -14.7147; 9.9033; 17.3871
101.436; 95.574; 97.222		783.15Fourati, M. Amine; Skene, W. G.; Bazuin, C Géraldine; Prud'homme, Robert E.
Photophysical and Electrochemical Investigations of the Fluorescent Probe, 4,4'-Bis(2-benzoxazolyl)stilbene.
The journal of physical chemistry. A, 2013, 117, 836-844
1508922 CIFC74 H72 Cl N O2 P4 WP -19.887; 12.071; 26.395
90.302; 92.637; 103.19		3063Moravec, Davis B.; Hopkins, Michael D.
FRET Sensitization of Tungsten-Alkylidyne Complexes by Zinc Porphyrins in Self-Assembled Dyads.
The journal of physical chemistry. A, 2013, 117, 1744-1755
1511823 CIFC12 H20 Cd N6 O6P 43 21 27.3625; 7.3625; 30.591
90; 90; 90		1658.23Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin
Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.
The journal of physical chemistry. A, 2013, 117, 3414-3427
1511824 CIFC12 H20 Cd N6 O6P 43 21 27.3515; 7.3515; 30.456
90; 90; 90		1646Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin
Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.
The journal of physical chemistry. A, 2013, 117, 3414-3427
1511978 CIFC11 H15 N O2P -17.1242; 8.2157; 9.3814
94.357; 107.054; 96.473		518.16Jana, Sankar; Dalapati, Sasanka; Guchhait, Nikhil
Excited State Intramolecular Charge Transfer Suppressed Proton Transfer Process in 4-(Diethylamino)-2-hydroxybenzaldehyde.
The journal of physical chemistry. A, 2013, 117, 4367-4376
1511982 CIFC48 H43 Cl O8 P2 PdP 1 21/n 112.6057; 13.8157; 25.128
90; 99.242; 90		4319.4Barquera-Lozada, José Enrique; Obenhuber, Andreas; Hauf, Christoph; Scherer, Wolfgang
On the chemical shifts of agostic protons.
The journal of physical chemistry. A, 2013, 117, 4304-4315
1512016 CIFC36 H30 Fe I2 N6 O3P 1 21/c 120.2533; 16.2649; 10.5531
90; 103.911; 90		3374.4Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen
Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).
The journal of physical chemistry. A, 2013, 117, 4051-4056
1512017 CIFC72 H66 I4 N12 O9 Zn2C 1 2/c 119.3322; 15.7956; 25.3442
90; 99.368; 90		7636Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen
Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).
The journal of physical chemistry. A, 2013, 117, 4051-4056
1512138 CIFC30 H18 Br4 F12 N6 P2 RuC 1 c 120.5937; 18.9018; 22.083
90; 103.108; 90		8372Vallett, Paul J.; Damrauer, Niels H.
Experimental and computational exploration of ground and excited state properties of highly strained ruthenium terpyridine complexes.
The journal of physical chemistry. A, 2013, 117, 6489-6507
1513214 CIFC20 H26 B10 Cu2 N4C 1 c 115.5479; 10.6631; 14.845
90; 101.674; 90		2410.2Vologzhanina, Anna V.; Korlyukov, Alexander A.; Avdeeva, Varvara V.; Polyakova, Irina N.; Malinina, Elena A.; Kuznetsov, Nikolai T.
Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu-(H)B Interaction in [Cu2(bipy)2B10H10].
The journal of physical chemistry. A, 2013, 117, 13138-13150
1513215 CIFC34 H26 F12 N6 P2 RuP -110.2377; 11.7776; 15.0852
98.004; 99.653; 97.468		1753.65Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia
Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex.
The journal of physical chemistry. A, 2013, 117, 13885-13892
1513216 CIFC41.55 H38.36 F12 N6 O P2 RuP -19.9878; 11.866; 18.5529
98.583; 92.11; 99.059		2142.96Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia
Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex.
The journal of physical chemistry. A, 2013, 117, 13885-13892
1513217 CIFC15 H14 Br F3 O3 S2P 1 21/n 111.7897; 10.584; 13.6153
90; 97.989; 90		1682.46Ahmed, Maqsood; Yar, Muhammad; Nassour, Ayoub; Guillot, Benoit; Lecomte, Claude; Jelsch, Christian
Experimental and theoretical charge density analysis of a bromoethyl sulfonium salt.
The journal of physical chemistry. A, 2013, 117, 14267-14275
1513341 CIFC18 H43 Cl2 Ir P2P 1 21/c 18.0646; 8.9616; 16.2738
90; 92.672; 90		1174.86Garbacz, Piotr; Terskikh, Victor V.; Ferguson, Michael J.; Bernard, Guy M.; Kędziorek, Mariusz; Wasylishen, Roderick E.
Experimental Characterization of the Hydride (1)H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies.
The journal of physical chemistry. A, 2014, 118, 1203-1212
1513342 CIFC18 H43 Cl2 P2 RhP 1 21/c 18.0734; 8.9633; 16.266
90; 92.5754; 90		1175.89Garbacz, Piotr; Terskikh, Victor V.; Ferguson, Michael J.; Bernard, Guy M.; Kędziorek, Mariusz; Wasylishen, Roderick E.
Experimental Characterization of the Hydride (1)H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies.
The journal of physical chemistry. A, 2014, 118, 1203-1212
1513343 CIFC28 H21 F6 N SC 1 2 122.064; 10.5914; 22.751
90; 118.669; 90		4664.9Hirose, Takashi; Inoue, Yuki; Hasegawa, Jun-Ya; Higashiguchi, Kenji; Matsuda, Kenji
Investigation on CD Inversion at Visible Region Caused by a Tilt of the π-Conjugated Substituent: Theoretical and Experimental Approaches by Using an Asymmetric Framework of Diarylethene Annulated Isomer.
The journal of physical chemistry. A, 2014, 118, 1084-1093
1513344 CIFC37 H46 N2 O2P -19.4723; 13.8209; 14.2201
116.052; 97.4525; 101.172		1591.32Yamashita, Hiroaki; Abe, Jiro
Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative.
The journal of physical chemistry. A, 2014, 118, 1430-1438
1513345 CIFC39 H52 N2 O3 SP -19.5672; 13.359; 15.03
93.77; 105.796; 90.872		1843.3Yamashita, Hiroaki; Abe, Jiro
Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative.
The journal of physical chemistry. A, 2014, 118, 1430-1438
1513346 CIFC47 H32 Cl2 N4P 1 21/n 19.3295; 21.719; 17.834
90; 98.47; 90		3574.2Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro
Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.
The journal of physical chemistry. A, 2013, 118, 134
1513347 CIFC48 H33 N5P -19.512; 11.533; 16.99
96.062; 94.541; 104.431		1784.1Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro
Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.
The journal of physical chemistry. A, 2013, 118, 134
1513348 CIFC46 H30 N4P 1 21/n 110.145; 25.68; 12.867
90; 94.357; 90		3342Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro
Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.
The journal of physical chemistry. A, 2013, 118, 134
1513349 CIFC46 H30 N4P -19.72; 11.606; 15.241
82.64; 87.985; 75.216		1648.7Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro
Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.
The journal of physical chemistry. A, 2013, 118, 134
1514122 CIFC48 H38 N6 O5P b c a18.444; 15.948; 25.573
90; 90; 90		7522Nakano, Emi; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro
Electrochemistry of photochromic [2.2]paracyclophane-bridged imidazole dimers: rational understanding of the electronic structures.
The journal of physical chemistry. A, 2014, 118, 2288-2297
1514123 CIFC38 H58 Fe P2P 1 21 113.1315; 9.8741; 13.7239
90; 103.615; 90		1729.46Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan
Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.
The journal of physical chemistry. A, 2014, 118, 2316-2331
1514124 CIFC38 H46 Fe P2P 1 21 113.2558; 9.2386; 13.4456
90; 99.992; 90		1621.64Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan
Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.
The journal of physical chemistry. A, 2014, 118, 2316-2331
1514125 CIFC39 H48 Cl2 Fe P2P b c a13.4011; 21.5414; 48.6745
90; 90; 90		14051.3Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan
Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.
The journal of physical chemistry. A, 2014, 118, 2316-2331
1514126 CIFC38 H58 Fe P2P -111.9515; 12.1683; 14.2621
110.684; 97.566; 114.389		1670.91Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan
Indirect "no-bond" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.
The journal of physical chemistry. A, 2014, 118, 2316-2331
1514181 CIFC120 H216 Au36 S24P 1 21/n 118.5437; 29.3874; 32.6577
90; 96.612; 90		17678.5Das, Anindita; Liu, Chong; Zeng, Chenjie; Li, Gao; Li, Tao; Rosi, Nathaniel L.; Jin, Rongchao
Cyclopentanethiolato-Protected Au36(SC5H9)24 Nanocluster: Crystal Structure and Implications for the Steric and Electronic Effects of Ligand.
The journal of physical chemistry. A, 2014, 118, 8264-8269
1514182 CIFC8 H16 N2 O3P 6114.4465; 14.4465; 10.0082
90; 90; 120		1808.89Altheimer, Benjamin D; Mehta, Manish A
Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.
The journal of physical chemistry. A, 2014, 118, 2618-2628
1514263 CIFC24 H12 N2 S2P -18.569; 9.647; 13.03
69.226; 72.615; 79.106		956.9Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua
Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties.
The journal of physical chemistry. A, 2014, 118, 7844
1514264 CIFC21 H12 O S2P 1 21/c 19.4678; 20.285; 9.5649
90; 116.62; 90		1642.3Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua
Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties.
The journal of physical chemistry. A, 2014, 118, 7844
1515993 CIFC29 H20 OI 1 2/a 124.2504; 8.1885; 21.5299
90; 110.491; 90		4004.78Pal, Rumpa; Mukherjee, Somnath; Chandrasekhar, S.; Guru Row, T. N.
Exploring cyclopentadienone antiaromaticity: charge density studies of various tetracyclones.
The journal of physical chemistry. A, 2014, 118, 3479-3489
1516016 CIFC5 H12 Cl N O2 SP 21 21 215.1687; 8.202; 21.516
90; 90; 90		912.14Defonsi Lestard, M. E.; Díaz, S B; Puiatti, M.; Echeverría, G A; Piro, O. E.; Pierini, A. B.; Ben Altabef, A.; Tuttolomondo, M. E.
Vibrational and structural behavior of (L)-cysteine ethyl ester hydrochloride in the solid state and in aqueous solution.
The journal of physical chemistry. A, 2013, 117, 14243-14252
1516017 CIFC8 H3.33333 N6 O2.66667P 1 21/c 15.59928; 24.2233; 19.9883
90; 91.9071; 90		2709.57Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki
Structural and spectroscopic study of 6,7-dicyano-substituted lumazine with high electron affinity and proton acidity.
The journal of physical chemistry. A, 2013, 117, 3614-3624
1516189 CIFC7 H5 F O2P 1 21/n 13.816; 6.3759; 26.571
90; 94.353; 90		644.6Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516190 CIFC13 H11 F N2 O3C 1 2/c 122.913; 5.2046; 20.0132
90; 100.212; 90		2348.8Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516191 CIFC7 H5 F O2P 1 21/n 13.7812; 6.3418; 26.539
90; 94.11; 90		634.8Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516192 CIFC13 H10 F N2 O3P -17.0275; 7.4474; 12.6005
74.371; 87.185; 70.004		596.12Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516193 CIFC7 H5 F O2P 1 21/n 16.5525; 3.7524; 25.021
90; 92.82; 90		614.5Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516194 CIFC7 H5 F O2P 1 21/c 13.7041; 6.2642; 26.6604
90; 92.96; 90		617.78Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516195 CIFC7 H5 F O2P 1 21/c 13.7411; 6.305; 26.564
90; 93.54; 90		625.4Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516196 CIFC7 H5 F O2P 1 21/c 13.7637; 6.3314; 26.607
90; 93.76; 90		632.7Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516197 CIFC7 H5 F O2P 1 21/n 16.7465; 3.7192; 24.285
90; 92.91; 90		608.6Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516198 CIFC13 H11 F N2 O3C 1 2/c 122.046; 5.2078; 20.995
90; 95.888; 90		2397.7Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
The journal of physical chemistry. A, 2011, 115, 12852-12863
1516284 CIFC4 H10 N2 O5 ZnP -19.09; 9.537; 10.42
106.112; 105.815; 106.854		766.9Mroué, Kamal H; Power, William P.
High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.
The journal of physical chemistry. A, 2010, 114, 324-335
1516285 CIFC6 H8 Cl2 N4 ZnP 1 21/n 17.9306; 11.7739; 11.4156
90; 105.441; 90		1027.45Mroué, Kamal H; Power, William P.
High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.
The journal of physical chemistry. A, 2010, 114, 324-335
1516286 CIFC6 H22 N2 Na2 O10 S2 ZnC 1 2 15.1893; 23.2065; 15.0008
90; 92.561; 90		1804.67Mroué, Kamal H; Power, William P.
High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.
The journal of physical chemistry. A, 2010, 114, 324-335
1516347 CIFC9 H8 O2P 1 21/n 15.6283; 17.9569; 7.7399
90; 96.844; 90		776.67Benedict, Jason B.; Coppens, Philip
Kinetics of the single-crystal to single-crystal two-photon photodimerization of alpha-trans-cinnamic acid to alpha-truxillic acid.
The journal of physical chemistry. A, 2009, 113, 3116-3120
1516348 CIFC9 H9 N O4P 21 21 217.6786; 7.7348; 14.8561
90; 90; 90		882.34Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.
Hydrogen bonds between zwitterions: intermediate between classical and charge-assisted ones. A case study.
The journal of physical chemistry. A, 2009, 113, 3615-3620
1516349 CIFC64 H76 Cl2 P4 Pd2C 1 2/c 126.721; 12.755; 21.264
90; 101.51; 90		7101.59Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria
Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization.
The journal of physical chemistry. A, 2009, 113, 14730-14740
1516350 CIFC66 H104 O2 P4 Pd2 S2P -19.847; 13.52; 15.56
94.1; 106.5; 96.2		1963Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria
Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization.
The journal of physical chemistry. A, 2009, 113, 14730-14740
1516351 CIFC28 H60 O2 P2 Pd S2P 18.538; 10.605; 11.064
67.828; 81.864; 85.056		917.8Vitaliano, Rosa; Fratoddi, Ilaria; Venditti, Iole; Roviello, Giuseppina; Battocchio, Chiara; Polzonetti, Giovanni; Russo, Maria Vittoria
Self-assembled monolayers based on Pd-containing organometallic thiols: preparation and structural characterization.
The journal of physical chemistry. A, 2009, 113, 14730-14740
1516352 CIFC22 H27 Cl2 N3 O4P -17.9275; 11.4889; 13.693
71.003; 73.267; 82.75		1128.55Dey, Biswajit; Choudhury, Somnath Ray; Gamez, Patrick; Vargiu, Attilio Vittorio; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Jana, Atish Dipankar; Mukhopadhyay, Subrata
Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies.
The journal of physical chemistry. A, 2009, 113, 8626-8634
1516353 CIFC22 H27 Br2 N3 O4C 1 2/c 128.4117; 7.9256; 24.8399
90; 124.153; 90		4628.8Dey, Biswajit; Choudhury, Somnath Ray; Gamez, Patrick; Vargiu, Attilio Vittorio; Robertazzi, Arturo; Chen, Chih-Yuan; Lee, Hon Man; Jana, Atish Dipankar; Mukhopadhyay, Subrata
Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies.
The journal of physical chemistry. A, 2009, 113, 8626-8634
1516354 CIFC19 H18 Cl N5 O SP 1 21/c 17.2743; 24.0163; 11.68
90; 110.354; 90		1913.11Guo, Jixi; Liu, Lang; Jia, Dianzeng; Wang, Junhua; Xie, Xiaolin
Solid-state photochromic properties and mechanism of 1-phenyl-3-methyl-4-(3-chlorobenzal)-5-hydroxypyrazole 4-methylthiosemicarbazone.
The journal of physical chemistry. A, 2009, 113, 1255-1258
1516355 CIFC3 H8 N2 OP 21 21 24.979; 10.775; 4.5764
90; 90; 90		245.52Martins, David M. S.; Spanswick, Christopher K.; Middlemiss, Derek S.; Abbas, Nasir; Pulham, Colin R.; Morrison, Carole A.
A new polymorph of N,N'-dimethylurea characterized by X-ray diffraction and first-principles lattice dynamics calculations.
The journal of physical chemistry. A, 2009, 113, 5998-6003
1516356 CIFC55 H49 Eu F18 O8 P2P -112.9551; 15.832; 16.3342
71.639; 70.877; 73.768		2945.6Osawa, Masahisa; Hoshino, Mikio; Wada, Tatsuo; Hayashi, Fumi; Osanai, Shuichi
Intra-complex energy transfer of europium(III) complexes containing anthracene and phenanthrene moieties.
The journal of physical chemistry. A, 2009, 113, 10895-10902
1516357 CIFC55 H49 Eu F18 O8 P2P 1 21/n 115.804; 20.343; 18.9226
90; 96.2858; 90		6047.1Osawa, Masahisa; Hoshino, Mikio; Wada, Tatsuo; Hayashi, Fumi; Osanai, Shuichi
Intra-complex energy transfer of europium(III) complexes containing anthracene and phenanthrene moieties.
The journal of physical chemistry. A, 2009, 113, 10895-10902
1516358 CIFC14 H14 N4 O6P -13.68; 7.595; 12.501
85.69; 88.01; 84.22		346.5Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.
Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.
The journal of physical chemistry. A, 2009, 113, 13985-13997
1516359 CIFC14 H14 N4 O6C 1 2/c 111.72; 10.014; 12.187
90; 102.7; 90		1395.3Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.
Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.
The journal of physical chemistry. A, 2009, 113, 13985-13997
1516360 CIFC14 H14 N4 O6P -13.6706; 7.6027; 12.478
85.523; 88.193; 84.252		345.31Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.
Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.
The journal of physical chemistry. A, 2009, 113, 13985-13997
1516361 CIFC14 H14 N4 O6C 1 2/c 111.668; 9.9799; 12.1407
90; 102.747; 90		1378.89Schmidtmann, Marc; Farrugia, Louis J.; Middlemiss, Derek S.; Gutmann, Matthias J.; McIntyre, Garry J.; Wilson, Chick C.
Experimental and theoretical charge density study of polymorphic isonicotinamide-oxalic acid molecular complexes with strong O...H...N hydrogen bonds.
The journal of physical chemistry. A, 2009, 113, 13985-13997
1516362 CIFC72 H128.5 Co N14 O29 PP 21 21 2115.831; 22.374; 25.304
90; 90; 90		8963Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter
Electron densities of three B12 vitamins.
The journal of physical chemistry. A, 2009, 113, 8366-8378
1516363 CIFC76 H132 Co N18 O30 PP 21 21 2115.12; 21.474; 27.219
90; 90; 90		8838Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter
Electron densities of three B12 vitamins.
The journal of physical chemistry. A, 2009, 113, 8366-8378
1516364 CIFC63 H91 Co N13 O28.25 PP 21 21 2117.3; 17.69; 32.23
90; 90; 90		9864Mebs, Stefan; Henn, Julian; Dittrich, Birger; Paulmann, Carsten; Luger, Peter
Electron densities of three B12 vitamins.
The journal of physical chemistry. A, 2009, 113, 8366-8378
1516365 CIFC6 H5 N5 O6P 1 c 17.309; 5.169; 11.583
90; 95.22; 90		435.8Kohno, Yuji; Hiyoshi, Reiko I.; Yamaguchi, Yoshitaka; Matsumoto, Shinya; Koseki, Atsushi; Takahashi, Osamu; Yamasaki, Katsuyoshi; Ueda, Kazuyoshi
Molecular dynamics studies of the structural change in 1,3-diamino-2,4,6-trinitrobenzene (DATB) in the crystalline state under high pressure.
The journal of physical chemistry. A, 2009, 113, 2551-2560
1516366 CIFC8 H5 Mn O3P 1 21/n 110.7512; 6.9258; 11.6465
90; 115.794; 90		780.8Borissova, Alexandra O.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.
Mutual influence of cyclopentadienyl and carbonyl ligands in cymantrene: QTAIM study.
The journal of physical chemistry. A, 2009, 113, 10845-10851
1516367 CIFC12 H18 N4 O8P 1 21/c 17.2459; 20.9361; 9.7928
90; 97.402; 90		1473.2Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516368 CIFC12 H18 N4 O8P 1 21/c 17.2445; 20.901; 9.7813
90; 97.413; 90		1468.7Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516369 CIFC10 H14 N4 O6P 1 21/n 110.453; 9.464; 12.557
90; 102.551; 90		1212.5Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516370 CIFC16 H26 N4 O6P -14.7244; 12.1071; 15.6874
84.553; 87.211; 88.585		892.01Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516372 CIFC10 H14 N4 O6P 1 21/n 113.9814; 15.9511; 22.2275
90; 93.019; 90		4950.27Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516373 CIFC14 H22 N4 O6P 1 21/n 18.3906; 14.517; 26.835
90; 91.427; 90		3267.7Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516374 CIFC22 H32 N4 O6P c a 217.6093; 18.2086; 17.2841
90; 90; 90		2394.8Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516375 CIFC14 H22 N4 O6P -14.8071; 10.6331; 16.15
80.715; 83.144; 87.224		808.5Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516376 CIFC10 H14 N4 O6P b c a17.4174; 7.0176; 19.344
90; 90; 90		2364.39Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
The journal of physical chemistry. A, 2009, 113, 11354-11366
1516377 CIFC22 H18 N2P b c n12.7108; 7.8485; 34.116
90; 90; 90		3403.4Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.
The journal of physical chemistry. A, 2009, 113, 4868-4877
1516378 CIFC22 H18 N2P 1 21/n 110.0075; 28.672; 11.7698
90; 97.202; 90		3350.5Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.
The journal of physical chemistry. A, 2009, 113, 4868-4877
1516379 CIFC22 H18 N2P -19.2398; 9.8013; 19.7269
83.604; 87.026; 70.912		1677.5Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.
The journal of physical chemistry. A, 2009, 113, 4868-4877
1516380 CIFC23 H20 N2P 1 21/c 116.0282; 13.2482; 8.2983
90; 100.83; 90		1730.72Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.
The journal of physical chemistry. A, 2009, 113, 4868-4877
1516381 CIFC23 H18 N2P b c a15.7; 6.8425; 33.139
90; 90; 90		3560Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.
The journal of physical chemistry. A, 2009, 113, 4868-4877
1516382 CIFC23 H18 N2P 1 21/c 17.589; 19.3827; 11.5468
90; 94.827; 90		1692.5Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes.
The journal of physical chemistry. A, 2009, 113, 4868-4877
1516383 CIFC19 H18 Cl2 N4P 1 21 17.6007; 7.3647; 16.11
90; 93.9836; 90		899.61Ma, Yan; Hao, Rui; Shao, Guangsheng; Wang, Yuan
An excellent fluorescent dye with a twistable aromatic chain and its axially chiral crystals.
The journal of physical chemistry. A, 2009, 113, 5066-5072
1516384 CIFC5 H6 N2 O4P 1 21/a 115.77423; 8.07596; 5.00886
90; 111.009; 90		595.671Guidoni, Leonardo; Gontrani, Lorenzo; Bencivenni, Luigi; Sadun, Claudia; Ballirano, Paolo
Overcoming the inadequacy of X-ray powder diffraction in reliable hydrogen location with the aid of first principles calculations: crystal structure determination of orotaldehyde monohydrate.
The journal of physical chemistry. A, 2009, 113, 353-359
1516385 CIFC14 H9 N O3P 1 21/c 111.4213; 12.9119; 7.4058
90; 99.8483; 90		1076.04Chen, Chyi-Lin; Lin, Chun-Wei; Hsieh, Cheng-Chih; Lai, Chin-Hung; Lee, Gene-Hsiang; Wang, Chih-Chieh; Chou, Pi-Tai
Dual excited-state intramolecular proton transfer reaction in 3-hydroxy-2-(pyridin-2-yl)-4H-chromen-4-one.
The journal of physical chemistry. A, 2009, 113, 205-214
1516624 CIFC55.22 H54.8 Cl3.65 N12 O6.79P 1 21/c 112.0326; 13.7368; 18.1386
90; 94.679; 90		2988.13Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu
Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.
The journal of physical chemistry. A, 2014, 118, 4415-4424
1516625 CIFC64 H56 Cl6 N14 O4P -18.1267; 12.3186; 15.8366
93.4245; 100.543; 92.7206		1553.09Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu
Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.
The journal of physical chemistry. A, 2014, 118, 4415-4424
1516626 CIFC36 H38 N8P 1 21/n 115.3095; 5.0915; 20.1111
90; 109.532; 90		1477.41Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu
Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.
The journal of physical chemistry. A, 2014, 118, 4415-4424
1516636 CIFC19 H14P 1 21/c 17.5875; 11.1085; 14.9042
90; 92.772; 90		1254.74Wolstenholme, David J.; Matta, Chérif F; Cameron, T. Stanley
Experimental and theoretical electron density study of a highly twisted polycyclic aromatic hydrocarbon: 4-methyl-[4]helicene.
The journal of physical chemistry. A, 2007, 111, 8803-8813
1516637 CIFC5 H5 Br2 NP c a 2114.273; 4.6009; 10.7534
90; 90; 90		706.16Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516638 CIFC5 H5 Br Cl NP c a 2114.274; 4.4396; 10.581
90; 90; 90		670.5Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516639 CIFC5 H5 Br I NP c a 2114.2891; 4.8298; 10.9546
90; 90; 90		756.02Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516641 CIFC5 H5 Cl I NP 1 21/m 16.9272; 6.6251; 8.512
90; 103.19; 90		380.34Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516642 CIFC5 H5 Br Cl NP -14.7691; 7.7441; 9.1529
84.26; 76.91; 86.06		327.23Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516643 CIFC5 H5 Br I NP 1 21/c 14.805; 14.391; 11.121
90; 94.69; 90		766.4Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516644 CIFC5 H5 Br Cl NP -14.9079; 7.8016; 9.2523
83.626; 77.592; 86.92		343.69Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516645 CIFC5 H5 Cl I NP -15.1279; 8.224; 9.276
83.82; 74.66; 86.82		374.9Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516646 CIFC5 H5 Br Cl NP 1 21/m 14.3924; 8.1794; 9.4338
90; 95.83; 90		337.18Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516647 CIFC5 H5 Br I NP -14.981; 8.5067; 9.4529
80.18; 79.48; 88.909		388Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516648 CIFC5 H5 Br Cl NP 1 21/m 14.6993; 8.1822; 9.1028
90; 100.045; 90		344.64Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516649 CIFC5 H5 Cl I NP -15.09; 8.5759; 9.1018
83.513; 76.39; 89.059		383.66Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan
The nature of halogen...halide synthons: theoretical and crystallographic studies.
The journal of physical chemistry. A, 2007, 111, 2319-2328
1516702 CIFC16 H17 N O4C 1 2/c 110.4651; 12.0555; 22.0874
90; 91.79; 90		2785.23Mukhina, Olga A.; Cronk, W. Cole; Kumar, N. N. Bhuvan; Sekhar, M. Chandra; Samanta, Anunay; Kutateladze, Andrei G.
Intramolecular cycloadditions of photogenerated azaxylylenes: an experimental and theoretical study.
The journal of physical chemistry. A, 2014, 118, 10487-10496
1516731 CIFC23 H15 Cr O5 PI 1 2/a 111.247; 15.014; 25.636
90; 102.346; 90		4228.8Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel
EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.
The journal of physical chemistry. A, 2006, 110, 9736-9742
1516732 CIFC17 H11 Cr O5 PP 1 21/c 113.2726; 15.6622; 8.6557
90; 106.297; 90		1727Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel
EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.
The journal of physical chemistry. A, 2006, 110, 9736-9742
1516733 CIFC17 H11 O5 P WP 1 21/c 113.352; 15.931; 8.707
90; 105.98; 90		1780.5Ndiaye, Bassirou; Bhat, Shrinivasa; Jouaiti, Abdelaziz; Berclaz, Théo; Bernardinelli, Gérald; Geoffroy, Michel
EPR and DFT studies of the structure of phosphinyl radicals complexed by a pentacarbonyl transition metal.
The journal of physical chemistry. A, 2006, 110, 9736-9742
1517273 CIFC82.5 H63 Br3 Cl3 N9 Rh2I 414.7855; 14.7855; 17.6398
90; 90; 90		3856.3Chartrand, Daniel; Hanan, Garry S.
Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.
The journal of physical chemistry. A, 2014, 118, 10340-10352
1517274 CIFC88.5 H66.5 Br2 Cl7.5 N10 Rh2P -113.6685; 17.3026; 19.4769
73.857; 74.732; 79.393		4237.9Chartrand, Daniel; Hanan, Garry S.
Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.
The journal of physical chemistry. A, 2014, 118, 10340-10352
1517275 CIFC96 H84 Br2 N10 O5 Rh2P -113.0797; 14.1503; 25.3837
88.073; 75.83; 72.655		4344Chartrand, Daniel; Hanan, Garry S.
Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.
The journal of physical chemistry. A, 2014, 118, 10340-10352
1517276 CIFC96 H80 N12 O4 Rh2F d d d :215.689; 30.833; 33.866
90; 90; 90		16382Chartrand, Daniel; Hanan, Garry S.
Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.
The journal of physical chemistry. A, 2014, 118, 10340-10352
1517657 CIFC23 H25 N O2P 1 21 19.9249; 8.819; 11.1611
90; 105.551; 90		941.14Iyer, Akila; Jockusch, Steffen; Sivaguru, J.
Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.
The journal of physical chemistry. A, 2014, 118, 10596-10602
1517658 CIFC23 H25 N O2P 1 21 19.9205; 8.8195; 11.1609
90; 105.611; 90		940.49Iyer, Akila; Jockusch, Steffen; Sivaguru, J.
Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.
The journal of physical chemistry. A, 2014, 118, 10596-10602
1517659 CIFC19 H17 N O2P 21 21 215.6485; 11.8378; 21.6295
90; 90; 90		1446.27Iyer, Akila; Jockusch, Steffen; Sivaguru, J.
Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.
The journal of physical chemistry. A, 2014, 118, 10596-10602
1517792 CIFC14 H16 F N O4P -18.7649; 8.7954; 9.0065
90.566; 95.61; 100.043		680.15Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana
Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.
The journal of physical chemistry. A, 2014, 118, 9540-9551
1517793 CIFC12 H12 F N O2P -16.1162; 9.6371; 10.2412
108.298; 98.083; 100.432		550.9Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana
Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.
The journal of physical chemistry. A, 2014, 118, 9540-9551
1517794 CIFC12 H12 F N O4P -17.1117; 7.1194; 12.015
74.345; 85.823; 79.083		575.01Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana
Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.
The journal of physical chemistry. A, 2014, 118, 9540-9551
1517806 CIFC34 H46 Cl2 N10 O2 PtP b c a10.5253; 17.2681; 20.8581
90; 90; 90		3791Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu
Anionic halide···alcohol clusters in the solid state.
The journal of physical chemistry. A, 2014, 118, 9529-9539
1517807 CIFC36 H50 Cl2 N10 O2 PtP b c a10.4214; 17.7041; 21.4018
90; 90; 90		3948.66Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu
Anionic halide···alcohol clusters in the solid state.
The journal of physical chemistry. A, 2014, 118, 9529-9539
1517808 CIFC38 H54 Cl2 N10 O2 PtP -110.03; 10.1874; 10.6219
91.285; 106.122; 102.222		1015.21Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu
Anionic halide···alcohol clusters in the solid state.
The journal of physical chemistry. A, 2014, 118, 9529-9539
1517809 CIFC38 H50 Cl2 N10 O4 PtP 1 21/c 18.8123; 21.8035; 10.7171
90; 105.572; 90		1983.6Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu
Anionic halide···alcohol clusters in the solid state.
The journal of physical chemistry. A, 2014, 118, 9529-9539
1517810 CIFC40 H54 Cl2 N10 O4 PtP b c a10.7643; 17.784; 22.2899
90; 90; 90		4267.01Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu
Anionic halide···alcohol clusters in the solid state.
The journal of physical chemistry. A, 2014, 118, 9529-9539
1517811 CIFC40 H54 Br2 N10 O2 PtP -18.947; 10.8626; 11.7344
94.084; 109.329; 104.174		1028.84Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu
Anionic halide···alcohol clusters in the solid state.
The journal of physical chemistry. A, 2014, 118, 9529-9539
1517954 CIFC16 H31 Cs O14 U2P 1 21/c 115.2874; 21.91635; 8.41473
90; 88.9643; 90		2818.8Vologzhanina, Anna V.; Savchenkov, Anton V.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Bushmarinov, Ivan S.; Pushkin, Denis V.; Serezhkina, Larisa B.
Electronic Structure of Cesium Butyratouranylate(VI) as Derived from DFT-assisted Powder X-ray Diffraction Data.
The journal of physical chemistry. A, 2014, 118, 9745-9752
1518735 CIFC46 H34 N4 O4P b c a10.981; 16.009; 19.987
90; 90; 90		3513.6Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob
Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.
The journal of physical chemistry. A, 2015, 119, 1906-1916
1518736 CIFC55 H48 N2 O3P -110.069; 13.876; 16.5
109.803; 94.46; 103.692		2075.7Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob
Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.
The journal of physical chemistry. A, 2015, 119, 1906-1916
1518737 CIFC55 H44 N2 O2P -18.5037; 9.8109; 13.1211
92.898; 97.615; 107.974		1027.2Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob
Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.
The journal of physical chemistry. A, 2015, 119, 1906-1916
1518931 CIFC37.5 H4 Br8 Cl F15 N4C 1 2/c 121.7652; 20.7937; 17.9564
90; 95.343; 90		8091.4Capar, Jan; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik
Molecular structures of free-base corroles: nonplanarity, chirality, and enantiomerization.
The journal of physical chemistry. A, 2015, 119, 3452-3457
1519650 CIFC52 H45 N3 O6P -111.8085; 15.4553; 25.507
73.327; 88.656; 71.56		4218.8Heinz, Luisa G.; Yushchenko, Oleksandr; Neuburger, Markus; Vauthey, Eric; Wenger, Oliver S.
Tetramethoxybenzene is a Good Building Block for Molecular Wires: Insights from Photoinduced Electron Transfer.
The journal of physical chemistry. A, 2015, 119, 5676
1519687 CIFC59 H41 Eu F18 O8 P2 Ru2C 1 2/c 119.8829; 17.3599; 17.7114
90; 93.9113; 90		6099.1Hasegawa, Yasuchika; Sato, Nao; Hirai, Yuichi; Nakanishi, Takayuki; Kitagawa, Yuichi; Kobayashi, Atsushi; Kato, Masako; Seki, Tomohiro; Ito, Hajime; Fushimi, Koji
Enhanced electric dipole transition in lanthanide complex with organometallic ruthenocene units.
The journal of physical chemistry. A, 2015, 119, 4825-4833
1519688 CIFC49 H31 Eu F18 O8 P2 RuP -113.2288; 15.9521; 25.7223
89.205; 78.7105; 85.587		5307.3Hasegawa, Yasuchika; Sato, Nao; Hirai, Yuichi; Nakanishi, Takayuki; Kitagawa, Yuichi; Kobayashi, Atsushi; Kato, Masako; Seki, Tomohiro; Ito, Hajime; Fushimi, Koji
Enhanced electric dipole transition in lanthanide complex with organometallic ruthenocene units.
The journal of physical chemistry. A, 2015, 119, 4825-4833
1519689 CIFC28 H21 NP 1 21/n 111.152; 12.874; 13.332
90; 90.179; 90		1914.1Sasaki, Shunsuke; Hattori, Kengo; Igawa, Kazunobu; Konishi, Gen-Ichi
Directional Control of π-Conjugation Enabled by Distortion of the Donor Plane in Diarylaminoanthracenes: A Photophysical Study.
The journal of physical chemistry. A, 2015, 119, 4898-4906
1519690 CIFC26 H19 NP 1 21/c 112.939; 8.692; 16.454
90; 105.933; 90		1779.4Sasaki, Shunsuke; Hattori, Kengo; Igawa, Kazunobu; Konishi, Gen-Ichi
Directional Control of π-Conjugation Enabled by Distortion of the Donor Plane in Diarylaminoanthracenes: A Photophysical Study.
The journal of physical chemistry. A, 2015, 119, 4898-4906
1520293 CIFC5 H5 Br2 NP c a 2114.2564; 4.6063; 10.7577
90; 90; 90		706.45Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.
Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.
The journal of physical chemistry. A, 2015, 119, 4108-4117
1520294 CIFC7 H10 Cl NP b c a7.3965; 14.3362; 14.5021
90; 90; 90		1537.77Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.
Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.
The journal of physical chemistry. A, 2015, 119, 4108-4117
1520295 CIFC5 H7 Br2 Cl N2 OP 1 21/n 110.8192; 16.9726; 6.8298
90; 130.762; 90		949.9Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.
Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.
The journal of physical chemistry. A, 2015, 119, 4108-4117
1520381 CIFC21 H31 N3 O2P 1 n 14.6265; 5.6189; 38.026
90; 90.753; 90		988.43Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki
Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.
The journal of physical chemistry. A, 2015, 119, 6223-6231
1520382 CIFC44 H67 I Li N7 O5P -19.7164; 12.2827; 20.5362
89.4219; 77.1355; 72.4856		2274.31Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki
Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.
The journal of physical chemistry. A, 2015, 119, 6223-6231
1520383 CIFC37 H67 Cl N4 O2P 1 21/c 17.72739; 52.0258; 28.9218
90; 93.4544; 90		11606.1Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki
Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.
The journal of physical chemistry. A, 2015, 119, 6223-6231
1520384 CIFC37 H66 N4 O4P -18.0639; 16.5724; 29.689
79.436; 86.017; 89.75		3890.8Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki
Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.
The journal of physical chemistry. A, 2015, 119, 6223-6231
1529344 CIFC13 H18 Br O6 P SP 1 21/c 112.3376; 19.514; 7.6624
90; 102.727; 90		1799.4Rodrigues, Alessandro; Olivato, Paulo R.; Zukerman-Schpector, Julio; Maganhi, Stella H.; Reis, Adriana K. C. A.; Tiekink, Edward R. T.
Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted α-Methylsulfonyl-α-diethoxyphosphoryl Acetophenones by X-ray and DFT Molecular Orbital Calculations.
The journal of physical chemistry. A, 2015, 119, 8714-8723
1529713 CIFC45 H35 B2 F4 N5P 1 21/n 116.679; 11.552; 19.833
90; 101.57; 90		3744Kumar, Sunit; Gobeze, Habtom B.; Chatterjee, Tamal; D'Souza, Francis; Ravikanth, Mangalampalli
Directly Connected AzaBODIPY-BODIPY Dyad: Synthesis, Crystal Structure, and Ground- and Excited-State Interactions.
The journal of physical chemistry. A, 2015, 119, 8338-8348
1540571 CIFC11 H14 N2P n m a8.917; 7.6126; 15.0884
90; 90; 90		1024.22Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.
Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.
The journal of physical chemistry. A, 2015, 119, 11820-11836
1540572 CIFC15 H22 N2P 1 21 18.4033; 8.2068; 10.092
90; 92.33; 90		695.4Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.
Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.
The journal of physical chemistry. A, 2015, 119, 11820-11836
1540573 CIFC12 H12 N2P -16.575; 7.956; 9.875
90.42; 107.21; 101.99		481.4Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.
Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.
The journal of physical chemistry. A, 2015, 119, 11820-11836
1540706 CIFC7 H5 N O4P -14.9472; 7.4767; 10.3691
68.856; 86.708; 70.864		337.15Zhurov, Vladimir V.; Pinkerton, A. Alan
Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic Acid-An Experimental and Theoretical QTAIM Analysis.
The journal of physical chemistry. A, 2015, 119, 13092-13100
1543451 CIFC33 H25 B F4 NiP 1 n 110.2168; 8.9068; 14.1388
90; 96.912; 90		1277.27Craig, Peter R.; Havlas, Zdeněk; Trujillo, Marianela; Rempala, Pawel; Kirby, James P.; Miller, John R.; Noll, Bruce C.; Michl, Josef
Electronic Spectra of the Tetraphenylcyclobutadienecyclopentadienylnickel(II) Cation and Radical.
The journal of physical chemistry. A, 2016, 120, 3456-3462
1543452 CIFC3 H4 Na2 O5P 1 21/c 110.4604; 15.2727; 7.3353
90; 104.354; 90		1135.29Kissinger, Jared A.; Buttke, Lukas G.; Vinokur, Anastasiya I.; Guzei, Ilia A.; Beyer, Keith D.
Solubilities and Glass Formation in Aqueous Solutions of the Sodium Salts of Malonic Acid With and Without Ammonium Sulfate.
The journal of physical chemistry. A, 2016, 120, 3827-3834
1543603 CIFC8 H14 Cl2 I2 N2 O2P -15.6207; 6.9699; 10.1484
94.689; 105.261; 106.876		361.61Suponitsky, Kyrill Yu; Burakov, N. I.; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A.
Multiple Noncovalent Bonding in Halogen Complexes with Oxygen Organics. I. Tertiary Amides.
The journal of physical chemistry. A, 2016, 120, 4179-4190
1543604 CIFC8 H14 I2 N2 O2C 1 2/c 121.369; 5.6645; 11.478
90; 119.78; 90		1205.9Suponitsky, Kyrill Yu; Burakov, N. I.; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A.
Multiple Noncovalent Bonding in Halogen Complexes with Oxygen Organics. I. Tertiary Amides.
The journal of physical chemistry. A, 2016, 120, 4179-4190
1545168 CIFC15 H15 N S2P -16.0518; 7.3418; 8.6695
68.482; 67.375; 69.41		320.67Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi
Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study.
The journal of physical chemistry. A, 2017, 121, 977-985
1545414 CIFC15 H16 Br N S2P 1 21/n 18.363; 15.0592; 11.8316
90; 100.073; 90		1467.1Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi
Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study.
The journal of physical chemistry. A, 2017, 121, 977-985
1547524 CIFC22.78 H30.48 Ag4 N1.7 Na6.96 Ni2 O35.69 S8P b c a25.054; 17.452; 26.296
90; 90; 90		11498Biltek, Scott R.; Reber, Arthur C.; Khanna, Shiv N.; Sen, Ayusman
Complete Ag4M2(DMSA)4 (M = Ni, Pd, Pt, DMSA = Dimercaptosuccinic Acid) Cluster Series: Optical Properties, Stability, and Structural Characterization.
The journal of physical chemistry. A, 2017, 121, 5324-5331
1547525 CIFC39 H34 F6 N2 O7 S2P -18.1458; 14.503; 15.696
89.66; 89.057; 76.492		1802.8Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip
Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.
The journal of physical chemistry. A, 2017, 121, 5842-5855
1547526 CIFC35 H31 F12 N3 O P2P b c a13.703; 22.2261; 23.066
90; 90; 90		7025.1Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip
Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.
The journal of physical chemistry. A, 2017, 121, 5842-5855
1547777 CIFC17 H19 N O2 S2P 1 21 17.6012; 10.7068; 9.9472
90; 100.274; 90		796.57Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi
A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.
The journal of physical chemistry. A, 2017, 121, 8389-8398
1547778 CIFC17 H20 Br N O2 S2P 21 21 215.5091; 15.7579; 7.3886
90; 90; 90		1805.71Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi
A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.
The journal of physical chemistry. A, 2017, 121, 8389-8398
1547779 CIFC19 H23 Br N2 O2 S2P 21 21 216.738; 17.0684; 17.5974
90; 90; 90		2023.82Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi
A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.
The journal of physical chemistry. A, 2017, 121, 8389-8398
1547780 CIFC17 H19 N O2 S2P 1 21 17.398; 10.7677; 10.053
90; 100.666; 90		786.98Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi
A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.
The journal of physical chemistry. A, 2017, 121, 8389-8398
1548377 CIFC2 H8 N10 O4P 1 21/c 15.4904; 11.4912; 6.4556
90; 95.571; 90		405.368Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Zhurova, Elizabeth A.; Pinkerton, A. Alan
Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50.
The journal of physical chemistry. A, 2017, 121, 8962-8972
1548378 CIFC60 H33 B Cl6 F24 N2C 1 2/c 123.4747; 18.168; 17.265
90; 124.479; 90		6069.8Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.
NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.
The journal of physical chemistry. A, 2017, 121, 8697-8705
1548379 CIFC72 H47 B F24 N2C 1 2/c 124.307; 18.043; 19.611
90; 133.202; 90		6270Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.
NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.
The journal of physical chemistry. A, 2017, 121, 8697-8705
1548425 CIFC4.53 H3.64 Cl0.18 Co0.09 N0.53P 1 21/n 118.1623; 9.7531; 24.6826
90; 109.337; 90		4125.6Ganguly, Sumit; Conradie, Jeanet; Bendix, Jesper; Gagnon, Kevin J.; McCormick, Laura J.; Ghosh, Abhik
Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States.
The journal of physical chemistry. A, 2017, 121, 9589-9598
1548426 CIFC52 H33 Br8 Cl6 Co N6P 1 21/c 115.5987; 20.4468; 17.467
90; 96.297; 90		5537.4Ganguly, Sumit; Conradie, Jeanet; Bendix, Jesper; Gagnon, Kevin J.; McCormick, Laura J.; Ghosh, Abhik
Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States.
The journal of physical chemistry. A, 2017, 121, 9589-9598
1549031 CIFC16 H16 N4 OP 1 21/n 16.812; 22.167; 9.4317
90; 91.2974; 90		1423.8Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei
Fluorescence of Hydroxyphenyl-Substituted "Click" Triazoles.
The journal of physical chemistry. A, 2018, 122, 2956-2973
1549032 CIFC16 H16 N4 OP b c a7.6447; 13.1287; 29.1836
90; 90; 90		2929.01Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei
Fluorescence of Hydroxyphenyl-Substituted "Click" Triazoles.
The journal of physical chemistry. A, 2018, 122, 2956-2973
1551027 CIFC18 H27.88 F N3 O3.94P 21 21 218.5837; 12.3394; 19.5795
90; 90; 90		2073.82Fischer, Joshua L.; Elvir, Brayan R.; DeLucia, Sally-Ann; Blodgett, Karl N.; Zeller, Matthias; Kubasik, Matthew A.; Zwier, Timothy S.
Single-Conformation Spectroscopy of Capped Aminoisobutyric Acid Dipeptides: The Effect of C-Terminal Cap Chromophores on Conformation.
The journal of physical chemistry. A, 2019, 123, 4178-4187
1552723 CIFC16 H12 OP 1 21/n 18.3193; 16.3409; 9.4115
90; 113.866; 90		1170.04Philip, Abbey M.; Gudem, Mahesh; Sebastian, Ebin; Hariharan, Mahesh
Decoding the Curious Tale of Atypical Intersystem Crossing Dynamics in Regioisomeric Acetylanthracenes.
The journal of physical chemistry. A, 2019, 123, 6105-6112
1552724 CIFC26 H18 F3 I3 N O PP -113.6994; 18.2829; 20.3552
115.988; 92.951; 108.684		4229.62Xu, Yijue; Gabidullin, Bulat; Bryce, David L.
Single-Crystal NMR Characterization of Halogen Bonds.
The journal of physical chemistry. A, 2019, 123, 6194-6209
1552725 CIFC4 H4 I2 N2 OP -14.5247; 9.3311; 10.6259
65.332; 81.052; 85.766		402.71Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
The journal of physical chemistry. A, 2019, 123, 7113-7123
1552726 CIFC6 H7 I2 N OP -18.1349; 8.1507; 8.5804
105.23; 115.097; 98.513		474.7Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
The journal of physical chemistry. A, 2019, 123, 7113-7123
1552727 CIFC13 H8 Cl I2 N OP -110.2279; 12.2184; 12.5067
112.438; 101.82; 98.066		1372.1Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
The journal of physical chemistry. A, 2019, 123, 7113-7123
1552728 CIFC6 H7 I2 N OP 1 21/n 18.2601; 8.6523; 13.4871
90; 95.264; 90		959.84Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
The journal of physical chemistry. A, 2019, 123, 7113-7123
1552729 CIFC8 H6 I2 N2 OP 1 21/n 14.4017; 19.811; 11.9038
90; 95.818; 90		1032.7Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
The journal of physical chemistry. A, 2019, 123, 7113-7123
1552730 CIFC7 H10 I2 N2 OP -18.2802; 8.425; 9.0335
87.808; 71.668; 67.28		549.28Borley, William; Watson, Brandon; Nizhnik, Yakov P.; Zeller, Matthias; Rosokha, Sergiy V.
Complexes of Diiodine with Heteroaromatic <i>N</i>-Oxides: Effects of Halogen-Bond Acceptors in Halogen Bonding.
The journal of physical chemistry. A, 2019, 123, 7113-7123
1552731 CIFC30 H44 Cl2 N4 PtP 1 21/c 113.9644; 8.6246; 14.0947
90; 117.997; 90		1498.9Bullock, James D.; Valandro, Silvano R.; Sulicz, Amanda N.; Zeman, 4th, Charles J; Abboud, Khalil A.; Schanze, Kirk S.
Blue Phosphorescent <i>trans</i>-N-Heterocyclic Carbene Platinum Acetylides: Dependence on Energy Gap and Conformation.
The journal of physical chemistry. A, 2019, 123, 9069-9078
1552732 CIFC8 H6 O4P 1 21/n 13.7157; 5.5117; 16.3825
90; 93.399; 90		334.92Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz
Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).
The journal of physical chemistry. A, 2019, 123, 8674-8689
1552733 CIFC8 H6 O4P -17.4756; 8.2973; 11.9343
78.758; 76.136; 84.789		704.14Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz
Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).
The journal of physical chemistry. A, 2019, 123, 8674-8689
1552734 CIFC8 H6 O4P 21 21 214.7435; 12.9275; 22.1367
90; 90; 90		1357.46Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz
Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).
The journal of physical chemistry. A, 2019, 123, 8674-8689
1552735 CIFC8 H6 O4P 1 21 13.807; 7.3986; 12.547
90; 95.445; 90		351.81Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz
Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).
The journal of physical chemistry. A, 2019, 123, 8674-8689
1552736 CIFC12 H8 O4P 1 21/n 115.5165; 3.7812; 16.046
90; 102.91; 90		917.6Durka, Krzysztof; Górski, Bartosz; Błocki, Krzysztof; Urban, Mateusz; Woźniak, Krzysztof; Barbasiewicz, Michał; Luliński, Sergiusz
Experimental and Theoretical Insights into Molecular and Solid-State Properties of Isomeric Bis(salicylaldehydes).
The journal of physical chemistry. A, 2019, 123, 8674-8689
1552737 CIFC48 H32.5 Cl O2P -111.4722; 11.9239; 12.9872
82.0691; 84.5147; 80.9008		1732.48Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
The journal of physical chemistry. A, 2019, 123, 7558
1552738 CIFC40 H36 Si2P 1 21/c 116.4701; 10.2654; 19.1679
90; 93.01; 90		3236.29Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
The journal of physical chemistry. A, 2019, 123, 7558
1552739 CIFC36 H32 S2 Si2P b c m5.936; 17.1042; 30.6034
90; 90; 90		3107.2Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
The journal of physical chemistry. A, 2019, 123, 7558
1552740 CIFC46 H28P 1 21/c 15.706; 24.2192; 21.9739
90; 96.192; 90		3018.96Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
The journal of physical chemistry. A, 2019, 123, 7558
1552741 CIFC40 H36 O2 Si2P 1 21/c 112.3334; 18.6789; 15.4407
90; 112.638; 90		3283.09Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
The journal of physical chemistry. A, 2019, 123, 7558
1552742 CIFC50 H28I 1 2/a 118.9506; 5.3187; 33.0475
90; 91.961; 90		3328.99Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
The journal of physical chemistry. A, 2019, 123, 7558
1552743 CIFC36 H32 O2 S2 Si2P 1 21/c 112.1794; 18.7124; 15.1146
90; 113.338; 90		3162.87Ly, Jack; Martin, Kara; Thomas, Simil; Yamashita, Masataka; Yu, Beihang; Pointer, Craig A.; Yamada, Hiroko; Carter, Kenneth R.; Parkin, Sean; Zhang, Lei; Bredas, Jean-Luc; Young, Elizabeth R.; Briseno, Alejandro L.
Short Excited-State Lifetimes Enable Photo-Oxidatively Stable Rubrene Derivatives.
The journal of physical chemistry. A, 2019, 123, 7558
1552744 CIFC47 H37 B OP 1 21/n 19.9256; 19.9181; 18.5817
90; 104.22; 90		3561Santos, Willy G.; Budkina, Darya S.; Santagneli, Silvia H.; Tarnovsky, Alexander N.; Zukerman-Schpector, Julio; Ribeiro, Sidney J. L.
Ion-Pair Complexes of Pyrylium and Tetraarylborate as New Host-Guest Dyes: Photoinduced Electron Transfer Promoting Radical Polymerization.
The journal of physical chemistry. A, 2019, 123, 7374-7383
1552781 CIFC40 H20 Co6 O16 P2P 1 21/c 110.0109; 20.861; 20.4255
90; 92.176; 90		4262.5Racioppi, S.; Della Pergola, R.; Colombo, V.; Sironi, A.; Macchi, P.
Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co<sub>6</sub>X(CO)<sub>16</sub>]<sup>-</sup> Species.
The journal of physical chemistry. A, 2018, 122, 5004-5015
1552782 CIFC40 H20 Co6 O16 P2P 1 21/c 110.01803; 20.87369; 20.43821
90; 92.1609; 90		4270.86Racioppi, S.; Della Pergola, R.; Colombo, V.; Sironi, A.; Macchi, P.
Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co<sub>6</sub>X(CO)<sub>16</sub>]<sup>-</sup> Species.
The journal of physical chemistry. A, 2018, 122, 5004-5015
1552783 CIFC54 H54 O6P 1 21 111.5859; 20.1144; 18.9328
90; 95.818; 90		4389.44Kosaka, Tomoyo; Iwai, Satono; Inoue, Yoshihisa; Moriuchi, Toshiyuki; Mori, Tadashi
Solvent and Temperature Effects on Dynamics and Chiroptical Properties of Propeller Chirality and Toroidal Interaction of Hexaarylbenzenes.
The journal of physical chemistry. A, 2018, 122, 7455-7463
1552784 CIFC18 H50 Cl12 Cu6 N6 OP 21 21 2113.3441; 14.6101; 20.1415
90; 90; 90		3926.8Latouche, Camille; Gautier, Romain; Génois, Romain; Massuyeau, Florian
Structural and Spectroscopic Investigations of Two [Cu<sub>4</sub>X<sub>6</sub>]<sup>2-</sup> (X = Cl<sup>-</sup>, Br<sup>-</sup>) Clusters: A Joint Theoretical and Experimental Work.
The journal of physical chemistry. A, 2018, 122, 4628-4634
1552785 CIFC4 H12 N10 O8P 1 21/n 16.7338; 6.9787; 13.2786
90; 94.6091; 90		621.99Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Hermann, Tobias S.; Pinkerton, A. Alan
QTAIM Assessment of the Intra- and Intermolecular Bonding in a Bis(nitramido-oxadiazolate) Energetic Ionic Salt at 20 K.
The journal of physical chemistry. A, 2018, 122, 9676-9687
1552786 CIFC68 Cl16P -110.0815; 10.1807; 13.4349
70.5601; 68.6395; 79.8573		1208.6Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
The journal of physical chemistry. A, 2018, 122, 9626-9636
1552787 CIFC68 Cl16P -110.093; 10.189; 13.214
102.27; 111.08; 100.52		1187.9Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
The journal of physical chemistry. A, 2018, 122, 9626-9636
1552788 CIFC66 H5 ClP -110.1582; 19.167; 19.192
110.978; 102.503; 102.42		3226.1Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
The journal of physical chemistry. A, 2018, 122, 9626-9636
1552789 CIFC65 H12C 1 c 19.974; 31.629; 10.014
90; 90.149; 90		3159.1Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
The journal of physical chemistry. A, 2018, 122, 9626-9636
1552790 CIFC78 H18P 1 21/n 113.5271; 9.9838; 16.017
90; 109.108; 90		2043.9Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
The journal of physical chemistry. A, 2018, 122, 9626-9636
1552791 CIFC64 H10 OC 1 c 19.948; 31.536; 9.988
90; 90.035; 90		3133.4Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
The journal of physical chemistry. A, 2018, 122, 9626-9636
1552792 CIFC64 Cl8C 1 2/m 116.0981; 11.4891; 10.2043
90; 102.026; 90		1845.9Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
The journal of physical chemistry. A, 2018, 122, 9626-9636

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