SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect

Journal of Photochemistry and Photobiology A: Chemistry

Volumn 189, Issue 2-3, 2007, Pages 205-210

  Hasegawa, Jun ya ^a,b   Bureekaew, Sareeya ^a   Nakatsuji, Hiroshi ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b Quantum Chemistry Research Institute Kyoto   (Japan)

Author keywords

Excited state; Lumiflavin; SAC CI method; Solvatochromism; Structure

Indexed keywords

EID: 34249291306     PISSN: 10106030     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jphotochem.2007.01.033     Document Type: Article

References (35)

1. Voet D., and Voet J. Biochemistry. 2nd ed. (1995), John Wiley & Sons, New York
2. Sun M., and Song P.S. Biochemistry 12 (1973) 4663
3. Climent T., González-Luque R., Merchán M., and Serrano-Andrés L. J. Phys. Chem. A 110 (2006) 13584
4. Edwards A.M., Bueno C., Saldaño A., Silva E., Kasssab K., Polo L., and Jori G. J. Photochem. Photobiol. 48 (1999) 36
5. Meyer M., Hartwig H., and Schomburg D. J. Mol. Struct. (THEOCHEM) 364 (1996) 139
6. Neiss C., Saalfrank P., Parac M., and Grimme S. J. Phys. Chem. A 107 (2003) 140
7. Sikorski M., Sikorska E., Koziolowa A., Moreno R.G., Bourdelande J.L., Steer R.P., and Wilkison F.J. Photochem. Photobiol. B: Biol. 60 (2001) 114
8. Sikorska E., Khmelinskii I.V., Prukala W., Williams S.L., Patel M., Worrall D.R., Bourdelande J.K., Koput J., and Sikiorski M. J. Phys. Chem. A 108 (2004) 1501
9. Sikorska E., Khemelinskii I., Koput J., and Sikorski M. J. Mol. Struct. (THEOCHEM) 155 (2004)
10. Sikorska E., Khemelinskii I., Komasa A., Koput J., Ferreira L.F.V., Herance J.R., Bourdelande J.L., Williams S.L., Worrall D.R., Insińska-Rak M., and Sikorski M. Chem. Phys. 314 (2005) 239
11. Sikorska E., Herance J.R., Bourdelande J.L., Khmelinskii I.V., Williams S.L., Worrall D.R., Nowacka G., Komosa A., and Sikiorski M. J. Photochem. Photobiol. A: Chem. 170 (2005) 267
12. Nakatsuji H., and Hirao K. J. Chem. Phys. 68 (1978) 2053
13. Nakatsuji H. Chem. Phys. Lett. 59 (1978) 362
14. Nakatsuji H. Chem. Phys. Lett. 67 (1979) 329
15. Nakatsuji H. Chem. Phys. Lett. 67 (1979) 334
16. Nakatsuji H. In: Leszczynski J. (Ed). Computational Chemistry-Reviews of Current Trends vol. 2 (1997), World Scientific, Singapore p. 62
17. Ehara M., Hasegawa J., and Nakatsuji H. In: Dykstra C., Frenking G., Kim K., and Scuseria G. (Eds). Theory and Applications of Computational Chemistry: The First Forty Years (2005), Elsevier Science
18. Tomasi J., and Persico M. Chem. Rev. 94 (1994)
19. Tomasi J., Cammi R., and Mennucci B. Int. J. Quant. Chem. 75 (1999) 783
20. Barone V., Cossi M., and Tomasi J. J. Comp. Chem. 19 (1998) 404
21. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
22. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
23. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford Univ. Press, Oxford
24. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
25. Becke A.D. J. Chem. Phys. 98 (1993) 5648
26. Rodríguez-Otero J., Peña-Gallego M.-N.E.A., and Vázquez S.A. J. Org. Chem. 67 (2002) 6347
27. Hehre W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
28. Hariharan P.C., and Pople J.A. Theor. Chim. Acta 28 (1973) 213
29. Dunning_JR T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Methods of Electronic Structure Theory (1977), Prenum Press, New York
30. Nakatsuji H. Chem. Phys. 75 (1983) 425
31. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian Development Version, Revision B. 04. (2003), Gaussian, Inc., Pittsburgh, PA
32. Eaton W.A., Hofrichter J., Makinen M.W., Andersen R.D., and Ludwig M.L. Biochemistry 14 (1975) 2146
33. Johansson L.B.A., Davidsson A., Lindblom G., and Naqvi K.R. Biochemistry 18 (1979) 4249
34. Maseras F., and Morokuma K. J. Comp. Chem. 16 (1995) 1170
35. Morokuma K. Acc. Chem. Res. 10 (1977) 294