Time-resolved resonance Raman investigation and ab initio calculations of the T1-state structure of thiocoumarin

Journal of Molecular Structure

Volumn 735-736, Issue SPEC. ISS., 2005, Pages 115-122

  Burdzinski, G ^a   Buntinx, G ^b   Poizat, O ^b   Lapouge, C ^b  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

^b UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

Author keywords

Ab initio calculations; Thiocoumarin; Thioketone; Transient resonance Raman

Indexed keywords

CARRIER CONCENTRATION; CHEMICAL BONDS; CONFORMATIONS; DISTORTION (WAVES); GROUND STATE; RAMAN SCATTERING;

AB INITIO CALCULATIONS; BENZO MOIETY; PLANAR CONFORMATION; THIOCOUMARIN;

MOLECULAR DYNAMICS;

COUMARIN; THIOCOUMARIN; THIOPHENE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ABSORPTION; AROMATIZATION; ARTICLE; CARBON BALANCE; CHEMICAL BOND; CHEMICAL MODIFICATION; CONFORMATIONAL TRANSITION; CORRELATION ANALYSIS; DENSITY GRADIENT; ELECTRON; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PHASE TRANSITION; RAMAN SPECTROMETRY; STATISTICAL SIGNIFICANCE; TIME;

EID: 12344320534     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.10.079     Document Type: Article

References (31)

1. A. Maciejewski, and R.P. Steer Chem. Rev. 93 1993 67
2. G. Burdzinski, A. Maciejewski, G. Buntinx, O. Poizat, and C. Lefumeux Chem. Phys. Lett. 384 2004 332
3. G. Burdzinski, J. Kubicki, A. Maciejewski, R.P. Steer, S. Velate, E. Yeow, in: V. Ramamurthy, K.S. Schanze (Eds.), Molecular and Supramolecular Photochemistry. in press.
4. D. Tittelbach-Helmrich, and P. Steer Chem. Phys. Lett. 262 1996 369
5. A. Maciejewski J. Photochem. Photobiol. A 50 1990 87
6. J. Kubicki, A. Maciejewski, M. Milewski, T. Wrozowa, and R.P. Steer Phys. Chem. Chem. Phys. 4 2002 173
7. G. Burdzinski, A. Maciejewski, G. Buntinx, O. Poizat, and C. Lefumeux Chem. Phys. Lett. 368 2003 745
8. G. Burdzinski, A. Maciejewski, G. Buntinx, O. Poizat, and C. Lefumeux Chem. Phys. Lett. 384 2004 332
9. C. Ho, A.L. Motyka, and M.R. Topp Chem. Phys. Lett. 158 1989 51
10. H.K. Sinha, L. Chantranupong, and R.P. Steer J. Mol. Spectrosc. 169 1995 302
11. Á. Somogyi, G. Jalsovszky, C. Fulop, J. Stark, and J.E. Boggs Spectrochim. Acta 45A 1989 679
12. H.K. Sinha, and R.P. Steer J. Mol. Spectrosc. 181 1997 194
13. A.A. Ruth, F.J. O'Keeffe, M.W.D. Mansfield, and R.P. Brint J. Phys. Chem. A 101 1997 7735
14. A.A. Ruth, F.J. O'Keeffe, R.P. Brint, and M.W.D. Mansfield Chem. Phys. 217 1997 83
15. A.A. Ruth, F.J. O'Keeffe, M.W.D. Mansfield, and R.P. Brint Chem. Phys. Lett. 264 1997 605
16. A.A. Ruth, W.G. Doherty, and R.P. Brint Chem. Phys. Lett. 352 2002 191
17. A.A. Ruth, T. Fernholz, R.P. Brint, and M.W.D. Mansfield Chem. Phys. Lett. 287 1998 403
18. A.A. Ruth, T. Fernholz, R.P. Brint, and M.W.D. Mansfield J. Mol. Spectrosc. 214 2002 80
19. R.P. Brint, W.G. Doherty, and A.A. Ruth J. Mol. Spectrosc. 216 2002 151
20. M. Szymanski, A. Maciejewski, J. Kozlowski, and J. Koput J. Phys. Chem. A 102 1998 677
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle and J.A. Pople, GAUSSIAN 98, Revision A.9, Gaussian, Inc., Pittsburgh, PA, 1998.
22. B. Miehlich, A. Savin, H. Stoll, and H. Preuss Chem. Phys. Lett. 157 1989 200
23. A. Allouch, REDONG (QCPEG28).
24. P. Pulay, G. Fogarasi, F. Pang, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550
25. P. Munshi, and N. Guru Row Acta Cryst. E57 2001 1175
26. J. Tatchen, M. Waletzke, C.M. Marian, and S. Grimme Chem. Phys. 264 2001 245
27. K. Bhattacharyya, P.K. Das, V. Ramamurthy, and V. Pushkara Rao J. Chem. Soc., Faraday Trans. 2 82 1986 135
28. A.C. Albrecht J. Chem. Phys. 34 1961 1476
29. Y. Uesugi, M. Mizuno, A. Shimojima, and H. Takahashi J. Phys. Chem. A 101 1997 268
30. T. Tahara, H. Hamaguchi, and M. Tasumi J. Phys. Chem. A 94 1990 170
31. T. Tahara, and H. Hamaguchi M. Tasumi, J. Phys. Chem. A 91 1987 5875