Ionization energies and dyson orbitals of cytosine and 1-methylcytosine

Journal of Physical Chemistry A

Volumn 107, Issue 6, 2003, Pages 822-828

  Dolgounitcheva, O ^a   Zakrzewski, V G ^a   Ortiz, J V ^a  

^a KANSAS STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CYTOSINE; DYSON ORBITALS; ELECTRON PROPAGATOR; IONIZATION ENERGIES; METHYLCYTOSINE;

APPROXIMATION THEORY; ELECTRON ENERGY LEVELS; IONIZATION; ISOMERS; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; NUMERICAL ANALYSIS; PHOTOELECTRON SPECTROSCOPY; PHOTOIONIZATION;

ORGANIC COMPOUNDS;

EID: 0037434797     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021996y     Document Type: Article

References (37)

1. Becker, D.; Sevilla, M. D. In Advances in Radiation Biology; Lett, J. T., Adler, H., Eds.; Academic Press: New York, 1993; Vol. 17, pp 121-180.
2. Steenken, S. Chem. Rev. 1989, 89, 503.
3. Kim, N. S.; Zhu, Q.; LeBreton, P. R. J. Am. Chem. Soc. 1999, 121, 11516.
4. LeBreton, P.R.; Yang, X.; Urano, S.; Fetzer, S.; Yu, M.; Leonard, N. J.; Kumar, S. J. Am. Chem. Soc. 1990, 112, 2138.
5. Hush, N. S.; Cheung, A. S. Chem. Phys. Lett. 1975, 34, 11.
6. Lauer, G.; Schäfer, W.; Schweig, A. Tetrahedron Lett. 1975, 3939.
7. Dougherty, D.; Wittel, K.; Meeks, J.; McGlynn, S. P. J. Am. Chem. Soc. 1976, 98, 3815.
8. Padva, A.; O'Donnel, T. J.; LeBreton, P. R. Chem. Phys. Lett. 1976, 41, 278.
9. Padva, A.; Peng, S.; Lin, J.; Shahbaz, M.; LeBreton, P. R. Biopolymers 1978, 17, 1523.
10. Kubota, M.; Kobayashi, T. J. Electron Spectrosc. Relat. Phenom. 1996, 82, 61.
11. (a) Peng, S.; Padva, A.; LeBreton, P. R. Proc. Natl. Acad. Sci. U.S.A. 1976, 73, 2966.
12. (b) Lin, J.; Yu, C.; Peng, S.; Akiyama, I.; Li, K.; Lee, L. K.; LeBreton, P. R. J. Am. Chem. Soc. 1980, 102, 4627.
13. Dougherty, D.; McGlynn, S. P. J. Chem. Phys. 1977, 67, 1289.
14. Lin, J.; Yu, C.; Peng, S.; Akiyama, I.; Li, K.; Lee, L. K.; LeBreton, P. R. J. Phys. Chem. 1980, 84, 1006.
15. Yu, C.; Peng, S.; Akiyama, I.; Lin, J.; LeBreton, P. R. J. Am. Chem. Soc. 1978, 100, 2303.
16. Dougherty, D.; Younathan, E. S.; Voll, R.; Abdulnur, S.; McGlynn, S. P. J. Electron Spectrosc. Relat. Phenom. 1978, 13, 379.
17. Urano, S.; Yang, X.; LeBreton, P. R. J. Mol. Spectosc. 1989, 214, 315.
18. Šponer, J.; Leszczynski, J.; Hobza, P. Biopolymers 2001, 61, 3.
19. Leszczynski, J. The Encyclopedia of Computational Chemistry; John Wiley and Sons: New York, 1998; Vol. 5, p 2951.
20. Colominas, C.; Luque, F. J.; Orosco, M. J. Am. Chem. Soc. 1996, 118, 6811.
21. Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J. Phys. Chem. 2001, 105, 8782.
22. Fogarasi, G. J. Phys. Chem. A 2002, 106, 1381.
23. Ortiz, J. V. Adv. Quantum Chem. 1999, 35, 33 and references therein.
24. Ortiz, J. V. J. Chem. Phys. 1996, 104, 7599.
25. Ferreira, A. M.; Seabra, G.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. In Quantum-Mechanical Prediction of Thermochemical Data; Cioslowski, J., Ed.; Kluwer: Dordrecht, 2001; p 131.
26. 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.; Mennucci, B.; Cossi, M.; Adamo, C.; Jaramillo, J.; Cammi, R.; Pomelli, C.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Morokuma, K.; 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.; Gomperts, R.; 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.; Andres, J. L.: Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 99, Development Version, revision B.06+; Gaussian, Inc.: Pittsburgh, PA, 2000.
27. (a) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
28. (b) Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Al-Laham, M. A.; Shirley, W. A.; Mantzaris, J. J. Chem. Phys. 1988, 89, 2193.
29. (c) Petersson, G. A.; Al-Laham, M. A. J. Chem. Phys. 1991, 94, 6081.
30. Dolgounitcheva, O.; Zakrzewski, V, G.; Ortiz, J. V. Int. J. Quantum Chem. 2000, 80, 831.
31. Dolgounitcheva, O.; Zakrzewski, V, G.; Ortiz, J. V. J. Phys. Chem. 2002 106, 8411.
32. Dolgounitcheva, O.; Zakrzewski, V, G.; Ortiz, J. V. J. Am. Chem. Soc. 2000, 122, 12304.
33. Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.; Ratovski, G. V. Int. J. Quantum Chem. 1998, 70, 1037.
34. Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V. J. Chem. Phys. 1996, 105, 8748.
35. Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V. J. Chem. Phys. 1997, 107, 7906.
36. Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J. Phys. Chem. A 1997, 101, 8554.
37. Schaftenaar, G. MOLDEN 3.4; CAOS/CAMM Center: The Netherlands, 1998.