Time-dependent density functional theory (TD-DFT) study of the excited state proton transfer in hypoxanthine

International Journal of Quantum Chemistry

Volumn 105, Issue 4, 2005, Pages 387-395

  Shukla, M K ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

Ab initio; Excited state; Hypoxanthine; Tautomerism; TD DFT; Transition state

Indexed keywords

HYPOXANTHINE; TAUTOMERISM; TD-DFT;

COMPLEXATION; ELECTRIC EXCITATION; ELECTRON TRANSITIONS; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; PROTONS; VIBRATIONS (MECHANICAL);

AROMATIC COMPOUNDS;

EID: 30544440182     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20714     Document Type: Conference Paper

References (45)

1. (a) Watson, J. D.; Crick, F. H. C. Nature 1953, 171, 737;
2. (b) Löwdin, P. O. Adv Quantum Chem 1965, 2, 213.
3. (a) Leszczynski, J. In Advances in Molecular Structure and Research, Vol. 6; Hargittai, M.; Hargittai, I. Eds.; JAI Press: Stamford, CT, 2000; p 209;
4. (b) Sponer, J.; Hobza, P.; Leszczynski, J. In Computational Chemistry: Reviews of Current Trends; Vol. 5; Leszczynski, J., Ed.; World Scientific: Singapore, 2000; p 171;
5. Nowak, M. J.; Lapinski, L.; Kwiatkowski, J. S.; Leszczynski, J. In Computational Chemistry: Reviews of Current Trends, Vol. 2; Leszczynski, J., Ed.; World Scientific: Singapore, 1997; p 140;
6. Shukla, M. K.; Leszczynski, J. In Computational Chemistry: Reviews of Current Trends; Vol. 8, Leszczynski, J., Ed.; World Scientific: Singapore, 2003; p 249.
7. (a) Shukla, M. K.; Leszczynski, J. J Phys Chem A 2000, 104, 3021;
8. (b) Shukla, M. K.; Leszczynski, J. J Mol Struct (Theochem) 2000, 529, 99;
9. Gorb, L.; Leszczynski, J. Int J Quantum Chem 1997, 65, 759;
10. Gorb, L.; Leszczynski, J. J Am Chem Soc 1998, 120, 5024.
11. (a) Catalan, L.; Ferez, P.; del Valle, J. C.; de Paz, J. L. G.; Kasha, M. Proc Natl Acad Sci USA 2004, 101, 419;
12. (b) Scheiner, S. J Phys Chem A 2000, 104, 5898;
13. Sobolewski, A. L.; Domcke, W. Chem Phys Lett 1999, 300, 533.
14. Stryer, L. Biochemistry; 3rd Ed.; WA Freeman: New York, 1988.
15. Friedberg, E. C.; Walker, G. C.; Siede, W. DNA Repair and Mutagenesis, 1995; ASM Press: Washington, DC.
16. (a) Holley, R. W.; Apgar, J.; Everett, G. A.; Madison, J. T.; Marquisee, M.; Merrill, S. H., Penswick J. R., Zamir A. Science 1965, 147, 1462;
17. (b) Dutting D., Karau W.; Melchers, F.; Zachau, H. G. Biochim Biophys Acta 1965, 108, 194;
18. Grunberger, D.; Holy, A.; Sorm, F. Biochim Biophys Acta 1967, 134, 484.
19. (a) Ramaekers, R.; Maes, G.; Adamowicz, L.; Dkhissi, A. J Mol Struct 2001, 560, 205;
20. (b) Sheina G. G., Stepanian S. G., Radchenko E. D., Blagoi Yu. P. J Mol Struct 1987, 158, 275.
21. (a) Hernandez, B.; Luque F. T.; Orozco M. J Org Chem 1996, 61, 5964;
22. (b) Costas, M. E.; Acevedo-Chavez, R. J Phys Chem A 1997, 101, 8309.
23. (a) Lin, J.; Yu, C.; Peng, S.; Akiyama, I.; Li, K.; Lee, L. K.; LeBreton, P. R. J Phys Chem 1980, 84, 1006;
24. (b) Chenon, M. T.; Pugmire, R. J.; Grant, D. M.; Panzica, R. P.; Townsend, L. B. J Am Chem Soc 1975, 97, 4636.
25. Munns, A. R. I.; Tollin, P. Acta Crystallogr B 1970, 26, 1101.
26. Lichtenberg, D.; Bergmann, F.; Neiman, Z. Isr J Chem 1972, 10, 805.
27. Shukla, M. K.; Leszczynski, J. J Phys Chem A 2003, 107, 5538.
28. (a) Mons, M.; Dimicoli, I.; Piuzzi, F.; Tardivel, B.; Elhanine, M. J Phys Chem A 2002, 106, 5088;
29. (b) Nir, E.; Janzen, Ch.; Imhof, P.; Kleinermanns, K.; de Vries, M. S. J Chem Phys 2001, 115, 4604.
30. (a) Casida, M. E.; Jamorski, C; Casida, K. C; Salahub, D. R. J Chem Phys 1998, 108, 4439;
31. (b) Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J Chem Phys 1998, 109, 8218;
32. Shukla, M. K.; Leszczynski, J. J Phys Chem A 108, 2004, 10367,
33. Shukla, M. K.; Leszczynski, J. J Comput Chem 2004, 25, 768.
34. (a) Cancès, M. T.; Mennucci, B.; Tomasi, J. J Chem Phys 1997, 107, 3032;
35. (b) Cossi, M.; Barone, V.; Mennucci, B.; Tomasi, J. Chem Phys Lett 1998, 286, 253;
36. Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J Chem Phys 2002, 117, 43.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; 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.; Pople, J. A. Gaussian 03, Revision B.03; Gaussian: Pittsburgh, PA, 2003.
38. MOLEKEL 4.3, Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, J. Swiss Center for Scientific Computing: Manno, Switzerland, 2000 (www.cscs.ch/molekel).
39. Clark, L. B.; Tinoco, I., Jr. J Am Chem Soc 1965, 87, 11.
40. Sprecher, C. A.; Johnson, W. C., Jr. Biopolymers 1977, 16, 2243.
41. (a) Clark, L. B. J Phys Chem 1995, 99, 4466;
42. (b) Clark, L. B. J Am Chem Soc 1994, 116, 5265;
43. Clark, L. B. J Phys Chem 1990, 94, 2873.
44. Wilson, R. W.; Morgan, J. P.; Callis, P. R. Chem Phys Lett 1975, 36, 618.
45. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J Phys Chem 1992, 96, 135.