On the origin of the ultrafast internal conversion of electronically excited pyrimidine bases

Journal of Physical Chemistry A

Volumn 109, Issue 42, 2005, Pages 9384-9387

  Zgierski, Marek Z ^a   Patchkovskii, Serguei ^a   Fujiwara, Takashige ^b   Lim, Edward C ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF AKRON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC ENERGY CALCULATIONS; PHOTOEXCITED URACIL; PYRIMIDINE BASES; QUANTUM CHEMICAL METHODS;

COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; FLUORINE; GROUND STATE; HYDROGEN; PHOTOCHEMICAL REACTIONS; POTENTIAL ENERGY; QUANTUM THEORY;

NITROGEN COMPOUNDS;

CYTOSINE; URACIL;

ARTICLE; CHEMISTRY; ELECTRON; FLUORESCENCE; PHOTOCHEMISTRY; QUANTUM THEORY;

CYTOSINE; ELECTRONS; FLUORESCENCE; PHOTOCHEMISTRY; QUANTUM THEORY; URACIL;

EID: 27744607055     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054158n     Document Type: Article

References (29)

1. Crespo-Hernández, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977 and references therein.
2. Pecourt, J.-M. L.; Peon, J.; Kohler, B. J. Am. Chem. Soc. 2000, 122, 9348;
3. J. Am. Chem. Soc. 2001, 123, 5166.
4. Fujiwara, T.; Zgierski, M. Z.; Lim, E. C. Unpublished result.
5. Sobolewski A. L.; Domcke, W. Eur. Phys. J. D, 2002, 20, 369.
6. Ismail, N.; Blancafort, L.; Olivucci, M.; Kohler, B.; Robb, M. A. J. Am. Chem. Soc. 2002, 124, 6818.
7. Merchán, M.; Serrano-Andrés, L. J. Am. Chem. Soc. 2003, 125, 8108.
8. Blancafort, L.; Robb, M. A. J. Phys. Chem. A 2004, 108, 10609.
9. Zgierski, M. Z.; Patchkovskii, S.; Lim, E. C. J. Chem. Phys. 2005, 123, 081101.
10. Blancafort, L.; Cohen, B.; Hare, P. M.; Kohler, B.; Robb, M. A. 2005, 109, 4431.
11. Full optimization with a fixed dihedral angle.
12. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.11.3; Gaussian, Inc.: Pittsburgh, PA, 2002.
13. Piecuch, P.; Kucharski, S. A.; Kowalski, K.; Musial, M. Comput. Phys. Commun. 2002, 149, 71.
14. Kowalski, K.; Piecuch, P. J. Chem. Phys. 2004, 120, 1715.
15. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyene, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montogomery, J. A. J. Comput. Chem. 1993, 14, 1347.
16. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; McGuire, M. J. Int. Rev. Phys. Chem. 2002, 21, 527.
17. Langsfield, B. H., III. J. Chem. Phys. 1980, 73, 382.
18. Yarkony, D. R. Chem. Phys. Lett. 1981, 77, 634.
19. Dupuis, M.; Mougenot, P.; Watts, J. D. In Modern Techniques in Theoretical Chemistry; Clementi, E., Ed.; ESCOM: Leiden, The Netherlands, 1989; Chapter 7.
20. Ivanic, J.; Ruedenberg, K. Theor. Chem. Acc. 2001, 106, 339.
21. Nakano, H. Chem. Phys. Lett. 1993, 207, 372;
22. J. Chem. Phys. 1993, 99, 7983.
23. Witek, H. A.; Choe, Y.-K.; Finley, J. P.; Hirao, K. J. Comput. Chem. 2003, 23, 957.
24. Lorentzon, J.; Fuelscher, M. P.; Roos, B. O. J. Am. Chem. Soc. 1995, 117, 9265.
25. Sobolewski, A.; Domcke, W. Phys. Chem. Chem. Phys. 2004, 6, 2763.
26. Shukla, M. K.; Mishra, P. C. Chem. Phys. 1999, 240, 319.
27. Matsika, S. J. Phys. Chem. A 2004, 108, 7584.
28. Strickler, S. J.; Berg, R A. J. Chem. Phys. 1962, 37, 814.
29. This conclusion is only qualitative because of the serious interference from the fluorescent impurity that could not be removed from the very small quantity of 6-fluorouracil we had at hand.