Splitting of cyclobutane-type uracil dimer cation radicals. Hartree-Fock, MP2, and density functional studies

Journal of Physical Chemistry A

Volumn 102, Issue 36, 1998, Pages 7168-7175

  Rak, Janusz ^a,b   Voityuk, Alexander A ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF GDA SK   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001474518     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp981665e     Document Type: Article

References (38)

1. Kim, S.-T.; Sancar, A. Photochem. Photobiol. 1993, 57, 895.
2. Hartman, F. R.; Van Camp, J. R.; Rose, S. D. J. Org. Chem. 1987, 52, 2684.
3. Heelis, P. F.; Kim, S.-T.; Okamura, T.; Sancar, A. J. Photochem. Photobiol., B 1993, 17, 219.
4. Heelis, P. F.; Hartman, R. F.; Rose, S. D. Chem. Soc. Rev. 1995, 289.
5. Sancar, A. Biochemistry 1994, 33, 2.
6. Epple, E.; Wallenborn, E.-U.; Carell, T. J. Am. Chem. Soc. 1997, 119, 7440.
7. Begley, T. P. Acc. Chem. Res. 1994, 27, 394.
8. Pouwels, P. J. W.; Hartman, R. F.; Rose, S. D.; Kaptein, R. Photochem. Photobiol. 1995, 61, 563; 575.
9. Heelis, P. F.; Hartman, R. F.; Rose, S. D. J. Photochem. Photobiol. A 1996, 95, 89.
10. Scannell, M. P.; Fenick, D. J.; Yeh, S.-Y.; Falvey, D. E. J. Am. Chem. Soc. 1997, 119, 1971.
11. Voityuk, A. A.; Michel-Beyerle, M-E.; Rösch, N. J. Am. Chem. Soc. 1996, 118, 9750.
12. Voityuk, A. A.; Rösch, N. J. Phys. Chem. A 1997, 101, 8335.
13. Dandliker, P. J.; Holmlin, R. E.; Barton, J. K. Science 1997, 275, 1465.
14. Aida, M.; Kaneko, M.; Dupuis, M. Int. J. Quantum Chem. 1996, 57, 949.
15. Aida, M.; Inoue, F.; Kaneko, M.; Dupuis, M. J. Am. Chem. Soc. 1997, 119, 12274.
16. Jungwirth, P.; Carsky, P.; Bally, T. J. Am. Chem. Soc. 1993, 115, 5776.
17. Baker, J.; Muir, M.; Andzelm, J. J. Chem. Phys. 1995, 102, 2063.
18. Torrent, M.; Duran, M.; Sola, M. J. Mol. Struct: THEOCHEM 1996, 362, 163.
19. Jursic, B. S. Int. J. Quantum Chem. 1997, 65, 75.
20. Bottoni, A. J. Chem. Soc., Perkin Trans. 2 1996, 2041.
21. Bach, R. D.; Glukhovtsev, M. N.; Gonzalez, C.; Marquez, M.; Estevez, C. M.; Baboul, A. G.; Schlegel, H. B. J. Phys. Chem. A 1997, 101, 6092.
22. Jursic, B. S. In Theoretical and Computational Chemistry; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; Vol. 4, p 709.
23. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
24. Becke, A. D. Phys. Rev, A 1988, 37, 785.
25. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
26. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 41, 785.
27. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, W. M.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
29. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
30. Schlegel, H. B. In New Theoretical Concepts for Understanding Organic Reactions; Bertran, J., Ed.; Kluwer Academic: Dordrecht, 1989; p 33.
31. Peng, C. Y.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49.
32. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
33. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
34. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
35. Wong, M. W.; Frisch, M. J.; Wiberg, K. B. J. Am. Chem. Soc. 1991, 113, 4776.
36. Sponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1996, 100, 5590.
37. Thiel, W. Adv. Chem. Phys. 1996, 43, 703.
38. Kim, S.-T.; Rose, S. D. J. Photochem. Photobiol. B 1992, 12, 179.