A theoretical study of the photochromic mechanism of a novel photochromic compound: 1-Phenyl-3-methyl-4-(4-bromobenzal) pyrazolone-5 thiosemicarbazone

Journal of Molecular Structure: THEOCHEM

Volumn 712, Issue 1-3, 2004, Pages 223-231

  Guo, Yong ^a   Liu, Guang Fei ^a   Liu, Lang ^a   Jia, Dian Zeng ^a  

^a XINJIANG UNIVERSITY   (China)

Author keywords

AM1; Conformation; Crystal structure; DFT; Hydrogen bond; Molecular orbital; NBO charge; Photochromism

Indexed keywords

CHROMIUM DERIVATIVE; THIOSEMICARBAZONE DERIVATIVE;

ARTICLE; CALCULATION; CRYSTAL STRUCTURE; HYDROGEN BOND; ORBIT; PROTON TRANSPORT;

EID: 11144287159     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.10.031     Document Type: Article

References (30)

1. M. Kabak J. Mol. Struct. 655 2003 135 139
2. D.A. Parthenopolos, and P.M. Rentzepis Science 245 1989 843
3. H.G. Heller, and S. Oliver J. Chem. Soc., Perkin Trans. 2 1981 197
4. K. Nakatani, and J.A. Delaire Chem. Mater. 9 1997 2682
5. R.C. Bertelson G.H. Brown Photochromism, Techniques in Chemistry vol. 3 1971 Wiley New York 45
6. I. Willner, S. Rubin, R. Schatzmiller, and T. Zor J. Am. Chem. Soc. 115 1993 8690
7. P.F. Barbara, P.M. Rentzepis, and L. Brus J. Am. Chem. Soc. 102 1980 2786
8. E. Hadjoudis, M. Vitterakis, and I. Moustakali-Mavridis Tetrahedron 43 1987 1345
9. M.D. Cohen, Y. Hirshberg, G.M.J. Schmidt, and S. Flavian J. Chem. Soc. 1964 2051
10. M.D. Cohen, and S. Flavian J. Chem. Soc. 1967 334
11. M.D. Cohen, G.M.J. Schmidt, and S. Flavian J. Chem. Soc. 1964 2051
12. H. Ünver, M. Kabak, D.M. Zengin, and T.N. Durlu J. Chem. Crystallogr. 31 2001 203 209
13. A. Elmali, and Y. Elerman J. Mol. Struct. 442 1998 31 37
14. A. Elmali, Y. Elerman, and C.T. Zeyrek J. Mol. Struct. 443 1998 123 130
15. G.F. Liu, L. Liu, D.Z. Jia, and K.B. Yu Chin. Chem. Lett. 14 2003 1230 1232
16. L. Liu, D.Z. Jia, Y.L. Ji, and K.B. Yu J. Mol. Struct. 655 2003 221 227
17. X.C. Tang, D.Z. Jia, K. Liang, X.G. Zhang, X. Xia, and Z.Y. Zhou J. Photochem. Photobiol., A: Chem. 134 2001 23
18. L. Liu, D.Z. Jia, Y.L. Ji, and K.B. Yu J. Photochem. Photobiol., A: Chem. 154 2003 117
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, GAUSSIAN 03, Revision B.04, Gaussian, Inc., Pittsburgh PA, 2003.
20. M. Dewar, and W. Thiel J. Am. Chem. Soc. 99 1977 4499
21. A.D. Becke J. Chem. Phys. 98 1993 5648
22. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
23. G.A. Petersson, and M.A. Al-Laham J.Chem. Phys. 94 1991 6081
24. J.P. Foster, and F. Weinhold J. Am. Chem. Soc. 102 1980 7211
25. A.E. Reed, and F. Weinhold J. Chem. Phys. 78 1983 4066
26. M. Kabak, A. Elmali, and Y. Elerman J. Mol. Struct. 477 1999 151 158
27. M. Kabak, A. Elmali, and Y. Elerman J. Mol. Struct. 470 1998 295 300
28. O. Lamarche, and J.A. Platts Chem. Phys. Lett. 367 2003 123 128
29. E. Cubero, M. Orozco, P. Hobza, and F.J. Luque J. Phys. Chem. A 103 1999 6394 6401
30. G.F. Liu, L. Liu, D.Z. Jia, K.B. Yu, Struc. Chem (2004) in press.