Ab initio study on the structure and splitting of the uracil dimer anion radical

Journal of Physical Chemistry A

Volumn 101, Issue 44, 1997, Pages 8335-8338

  Voityuk, Alexander A ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; AMINES; CHEMICAL BONDS; DNA; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; PHOTOCHEMICAL REACTIONS;

PHOTOREPAIR PROCESS; URACIL;

MOLECULAR DYNAMICS;

EID: 0031247008     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971187s     Document Type: Article

References (31)

1. Sancar A. In Advances in Electron-Transfer Chemistry; Mariano, P. E., Ed.; JAI Press: London, 1992; Vol. 2, p 215.
2. Rose, S. D. DNA Repair Photochemistry. In CRC Handbook of Organic Photochemistry and Photobiology; Horspool, W. M., Ed.; CRC Press: New York, 1995; p 1332.
3. Heelis, P. F.; Hartman, R. F.; Rose, S. D. Chem. Soc. Rev. 1995, 24, 289.
4. Begley, T. Acc. Chem. Res 1994, 27, 394.
5. Heelis, P. F.; Kim, S.-T.; Okamura, T.; Sancar, A. J. Photochem. Photobiol., B 1993, 17, 219.
6. Kim, S.-T.; Volk, M.; Rousseau, G.; Heelis, P. F.; Sancar, A.; Michel-Beyerle, M.-E. J. Am. Chem. Soc. 1994, 116, 3115.
7. Park, H. W.; Kim, S.-T.; Sancar, A.; Deisenhofer, J. Science 1995, 268, 1866.
8. Hartman, R. F.; Van Camp, J. R.; Rose, S. D. J. Org. Chem. 1987, 52, 2684.
9. Heelis, P. F. J. Mol. Model. [Electronic Publication] 1995, 1, 18.
10. Aida, M.; Kaneko, M.; Dupuis, M. Int. J. Quantum Chem. 1996, 57, 949.
11. Voityuk, A. A.; Michel-Beyerle, M.-E.; Rösch, N. J. Am. Chem. Soc. 1996, 118, 9750.
12. Adman, E.; Gordon, M. P.; Jensen, E. H. J. Chem. Soc., Chem. Commun. 1968, 1019.
13. Camerman, N.; Camerman, A. J. Am. Chem. Soc. 1970, 92, 2523.
14. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92, Revision G.4; Gaussian, Inc.: Pittsburgh, PA, 1992.
15. Sevilla, M. D.; Besler, B.; Coulson, A.-O. J. Phys. Chem. 1995, 99, 1060.
16. Coulson, A.-O.; Besler, B.; Sevilla, M. D. J. Phys. Chem. 1993, 97, 13852.
17. Smets, J.; McCarthy, W.; Adamowicz, L. J. Phys. Chem. 1996, 100, 14655.
18. Oyler, N.; Adamowicz, L. J. Phys. Chem. 1993, 97, 11122.
19. Hendrics, J. H.; Lyapustina, S. A.; de Clerk, H. L.; Snodgrass, J, T.; Bowen, K. H. J. Chem. Phys. 1996, 97, 7792.
20. Desfrançois, C.; Abdoule-Carime, H.; Shermann, J. P. J. Chem. Phys. 1996, 104, 11122.
21. Desfrançois, C.; Abdoule-Carime, H.; Schultz, C. P.; Shermann, J. P. Science 1995, 269, 1707.
22. Crawford, O. H.; Garret, W. R. J. Chem. Phys. 1977, 66, 4968.
23. Sevilla, M. D.; Besler, B.; Coulson, A.-O. J. Phys. Chem. 1993, 97, 13852.
24. Pouwels, P. J.; Hartman, R. F.; Rose, S. D.; Kaptein, R. J. Photochem. Photobiol. 1995, 61, 575.
25. Pedley, J. B.; Naylor, R. D.; Kirby S. P. Thermochemical Data of Organic Molecules, 2nd ed.; Chapman and Hall: London, 1986.
26. Woodward, R. B.; Hoffmann R. The Conservation of Orbital Symmetry; Verlag Chemie and Academic Press: Weinheim, 1970.
27. Bernardi, F.; Bottoni, A. P.; Olivucci, M.; Venturini, A. P.; Robb, M. A. J. Chem. Soc., Faraday Trans. 1994, 90, 1617.
28. Bernards, F.; Celani, P.; Olivucci, M.; Robb, M. A.; Suzzi-Valli, G. J. Am. Chem. Soc. 1995, 117, 10531.
29. Alvarez-Idaboy, J. R.; Eriksson, L. A.; Fängström, T.; Lunell, S. J. Phys. Chem. 1993, 97, 12737.
30. Jungwirths, P.; Carsky, P.; Bally, P. J. Am. Chem. Soc. 1993, 115, 5776.
31. Hehre, W. J. Practical Strategies for Electronic Structure Calculations; Wavefunction: Irvine, CA, 1995.