Excited state intramolecular proton transfer in 5-hydroxy flavone: A DFT study

Journal of Molecular Structure: THEOCHEM

Volumn 824, Issue 1-3, 2007, Pages 8-14

  Prasad De, Sankar ^a   Ash, Sankarlal ^a   Bar, Harekrishna ^a   Kumar Bhui, Dipak ^a   Dalai, Sudipta ^a   Misra, Ajay ^a  

^a VIDYASAGAR UNIVERSITY   (India)

Author keywords

5 Hydroxy flavone; DFT; Excited state intramolecular proton transfer; Intra molecular hydrogen bond; Potential energy

Indexed keywords

EID: 35548938599     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.08.014     Document Type: Article

References (61)

1. Agmon N. J. Phys. Chem. A 109 (2005) 13
2. Formosinho S.J., and Amaut L.G. J. Photochem. Photobiol. A: Chem. 75 (1993) 21
3. Carlo G.D., Mascolo N., Izzo A.A., and Capasso F. Life Sci. 65 (1999) 337
4. Hollman P.C.H., and Arts I.C.W. J. Sci. Food Agric. 80 (2000) 081
5. Ahcrne S.A., and O'Brien N.M. Nutrition 18 (2002) 75
6. Shahidi F., and Wanasundara P.K.J.P.D. Crit. Rev. Food Sci. Nutr. 32 (1992) 67
7. Matsuura T. Afinidad 343 (1977) 48
8. Williams R.J., Spencer J.P.E., and Rice-evans C. Free Radic. Biol. Med. 36 (2004) 838
9. Sarkar M., and Sengupta P.K. Chem. Phys. Lett. 179 (1991) 68
10. Pivovarenko V.G., Tuganova A.V., Klymchenko A.S., and Demchenko A.P. Cell. Mol. Biol. Lett. 2 (1997) 335
11. Klymchenko A.S., and Demchenko A.P. Langmuir 18 (2002) 5637
12. Bondar O.P., Pivovarenko V.G., and Rowe E.S. Biochim. Biophys. Acta 1369 (1998) 119
13. Klymchenko A., Duportail G., Ozturk T., Pivovarenko V., Mily Y., and Demchenko A. Chem. Biol. 9 (2002) 1199
14. Shynkar V.V., Klymchenko A.S., Mely Y., Duportail G., and Pivovarenko V.G. J. Phys. Chem. B. 108 (2004) 18750
15. Roshal A.D., Grigorovich A.V., Doroshenko A.D., Pivovarenko V.G., and Demchenko A.P. J. Photochem. Photobiol A: Chem. 127 (1999) 89
16. Poteau X., Saroja G., Spies C., and Brown R.G. J. Photochem. Photobiol. A Chem. 162 (2004) 431
17. Chou P.-T., Chen Y.-C., Yu W.-S., and Cheng Y.-M. Chem. Phys. Lett. 340 (2001) 89
18. Weller A. Z. Elektrochem. 60 (1956) 1144
19. Lahmani F., and Zehnacker-Rentien A. J. Phys. Chem. A 101 (1997) 6141
20. Gormin D., Sytnik A., and Kasha M. J. Phys. Chem. A 101 (1997) 672
21. McGarry P.F., Jockusch S., Fujiwara Y., Kaprinidis N.A., and Turro N.J. J. Phys. Chem. A 101 (1997) 764
22. Guallar V., Moreno M., Lluch J.M., Amat-Guerri F., and Douhal A. J. Phys. Chem. 100 (1996) 19789
23. Keck J., Kramer H.E.A., Port H., Hirsch T., Fischer P., and Rytz G. J. Phys. Chem. 100 (1996) 14468
24. Parsapour F., and Kelley D.F. J. Phys. Chem. 100 (1996) 2791
25. Tarkka R.M., and Jenekhe S.A. Chem. Phys. Lett. 260 (1996) 533
26. Zhang H., van der Meulen P., and Glasbeek M. Chem. Phys. Lett. 253 (1996) 97
27. Mitra S., Das R., Bhattacharyya S.P., and Mukherjee S. J. Phys. Chem. A 101 (1997) 293
28. Yi P.G., Liang Y.H., and Cao C.Z. Chem. Phys. 315 (2005) 297
29. Nagaoka S., and Nagashima U. J. Phys. Chem. 94 (1990) 1425
30. Nagaoka S., and Nagashima U. Chem. Phys. 136 (1989) 153
31. Verner M.V., and Scheiner S. J. Phys. Chem. 99 (1995) 642
32. Sobolewski A.L., and Domcke W. Chem. Phys. 184 (1994) 115
33. Catalan J., Palomar J., and De Paz J.L.G. J. Phys. Chem. A 101 (1997) 7914
34. Law K.-Y., and Shoham J. J. Phys. Chem. 98 (1994) 3114
35. Law K.-Y., and Shoham J. J. Phys. Chem. 99 (1995) 12103
36. Acuna A.U., Toribio F., Amat-Guerri F., and Catalan J. J. Photochem. 30 (1985) 339
37. Toribio F., Catalan J., Amat F., and Acuna A.U. J. Phys. Chem. 87 (1983) 817
38. Acuna A.U., Amat-Guerri F., Catalan J., and Gonzalez-Tablas F. J. Phys. Chem. 84 (1980) 629
39. Goodman J., and Brus L.E. J. Am. Chem. Soc. 100 (1978) 7472
40. Smith K.K., and Kaufmann K.J. J. Phys. Chem. 82 (1978) 2286
41. Nagaoka S., Hirota N., Sumitani M., and Yoshihara K. J. Am. Chem. Soc. 105 (1983) 4220
42. Nishiya T., Yamauchi S., Hirota N., Baba M., and Hanazaki I. J. Phys. Chem. 90 (1986) 5730
43. Peteanu L.A., and Mathies R.A. J. Phys. Chem. 96 (1992) 6910
44. Morgan M.A., Orton E., and Pimentel G.C. J. Phys. Chem. 94 (1990) 7927
45. Nagaoka S., Hirota N., Sumitani M., Yoshihara K., Lipezynska-Kochany E., and Iwamura H. J. Am. Chem. Soc. 106 (1984) 6913
46. Nagaoka S., Nagashima U., Ohta N., Fujita M., and Takemura T. J. Phys. Chem. 92 (1988) 166
47. Catalan J., Toribio F., and Acuna A.U. J. Phys. Chem. 86 (1982) 303
48. Catalan J., del Valle J.C., Palomer J., Diaz C., and dePaz J.L.G. J. Phys. Chem. A 103 (1999) 10921
49. Bouchy A., Rinaldi D., and Rivail J.-L. Int. J. Quant. Chem. 96 (2004) 273
50. Dreuw A., and Head-Gordon M. Chem. Rev. 105 (2005) 4009
51. Becke A.D. J. Chem. Phys. 98 (1993) 5648
52. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
53. Barone V., and Adamo C. J. Phys. Chem. 99 (1995) 15062
54. Gaussian 03, Revision C.02, 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, Inc., Wallingford, CT, 2004.
55. Shoja M. Acta cryst. C 46 (1990) 517
56. Vener M.V., and Scheiner S. J. Phys. Chem. 99 (1995) 642
57. Sobolewski A.L., and Domcke W. Chem. Phys. 232 (1998) 257
58. Maheshwari S., Chowdhury A., Sathyamurthy N., Mishra H., Tripathi H.B., Panda M., and Chandrasekhar J. J. Phys. Chem. A 103 (1999) 6257
59. De S.P., Ash S., Dalai S., and Misra A. J. Mol. Struct. (THEOCHEM). 807 (2007) 33
60. Conard J.P., Merlin J.C., Boudet A.C., and Vrielynk L. Biospectroscopy 3 (1997) 183
61. Karpfen A., Choi C.H., and Kertesz M. J. Phys. Chem. A 101 (1997) 7426