Investigation of the structures and electronic spectra for coumarin 6 through TD-DFT calculations including PCM solvation

Journal of Molecular Structure: THEOCHEM

Volumn 818, Issue 1-3, 2007, Pages 43-49

  Zhao, Wenwei ^a   Bian, Wensheng ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

Ab initio; Coumarin 6; Excited state; Time dependent density functional theory

Indexed keywords

EID: 84962381131     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.05.002     Document Type: Article

References (35)

1. Sheats J.R., and Barbara P.F. Acc. Chem. Res. 32 (1999) 191
2. Pal H., Nad S., and Kumbhakar M. J. Chem. Phys. 119 (2003) 443
3. Mong R.S., Kim D.D., Oberle J., and Ostrowski S.G. J. Phys. Chem. A 108 (2004) 9294
4. Castner Jr. E.W., Kennedy D., and Cave R.J. J. Phys. Chem. A 104 (2000) 2869
5. Morandeira A., Fu1rstenberg A., and Vauthey Eric. J. Phys. Chem. A 108 (2004) 8190
6. Nad S., and Pal H. J. Chem. Phys. 116 (2002) 1658
7. Kumbhakar M., Nath S., Mukherjee T., and Pal H. J. Chem. Phys. 120 (2004) 2824
8. Horng M.L., Gardecki J.A., Papazyan A., and Maroncelli M. J. Phys. Chem. 99 (1995) 17311
9. Shirota H., and Castner Jr. E.W. J. Chem. Phys. 112 (2000) 2367
10. Dutt D.B., and Raman S. J. Chem. Phys. 114 (2001) 6702
11. Jones II G., Jackson W.R., Choi C.Y., and Bergmark W.R. J. Phys. Chem. 89 (1985) 294
12. Jones II G., Jackson W.R., and Halpern A.M. Chem. Phys. Lett. 72 (1980) 391
13. Rechthaler K., and Köhler G. Chem. Phys. 189 (1994) 99
14. Nad S., and Pal H. J. Phys. Chem. A. 105 (2001) 1097
15. El-Kemary M., and Rettig W. Phys. Chem. Chem. Phys. 5 (2003) 5221
16. Barik A., Nath S., and Pal H. J. Chem. Phys. 119 (2003) 10202
17. Nad S., Kumbhakar M., and Pal H. J. Phys. Chem. A 107 (2003) 4808
18. Senthilkumar S., Nath S., and Pal H. Photochem. Photobiol. 80 (2004) 104
19. Jones II G., and Jimenez J.A.C. J. Photochem. Photobiol. B: Biol. 65 (2001) 5
20. Jones II G., and Jimenez J.A.C. Tetrahedron Lett. 40 (1999) 8551
21. Raikar U.S., Renuka C.G., Nadaf Y.F., Mulimani B.G., Karguppikar A.M., and Soudagar M.K. Spectrochim. Acta. Part A 65 (2006) 673
22. Satpati A.K., Kumbhakar M., Maity D.K., and Pal H. Chem. Phys. Lett. 407 (2005) 114
23. Corrent S., Hahn P., Pohlers G., Connolly T.J., Scaiano J.C., Fornes V., and Garcia H. J. Phys. chem. B 102 (1998) 5852
24. Li D., Zhang J., and Anpo M. J. Lumin. 116 (2006) 73
25. Cave R.J., Burke K., and Castner Jr. E.W. J. Phys. Chem. A 106 (2002) 9294
26. Cave R.J., and Castner Jr. E.W. J. Phys. Chem. A 106 (2002) 12117
27. Halls M.D., and Schlegel H.B. Chem. Mater. 13 (2001) 2632
28. Han Y.K., and Lee S.U. Chem. Phys. Lett. 366 (2002) 9
29. Becke A.D. Phys. Rev. A 38 (1988) 3098
30. Perdew J.P. Phys. Rev. B. 33 (1986) 8822
31. Miertus S., Scrocc E., and Tomasi J. Chem. Phys. 55 (1981) 117
32. Miertus S., and Tomasi J. Chem. Phys. 65 (1982) 239
33. Cossi M., Barone V., Cammi R., and Tomasi J. Chem. Phys. Lett. 255 (1996) 327
34. 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, V. Bakken, 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, 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, J.A. Pople, (GAUSSIAN 03), Revision B.03, Gaussian Inc., Wallingford CT, 2004.
35. Foresman J.B., Head-Gordon M., Pople J.A., and Frisch M.J. J. Phys. Chem. 96 (1992) 135