Deprotonated cytosine anions: A theoretical prediction of photoelectron spectra

Journal of Physical Chemistry A

Volumn 110, Issue 38, 2006, Pages 11174-11177

  Vázquez, Marco Vinicio ^a   Martínez, Ana ^a   Dolgounitcheva, O ^b   Ortiz, J V ^b  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b KANSAS STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO ELECTRON PROPAGATOR METHODS; DEPROTONATED CYTOSINE ANIONS; DYSON ORBITAL; VERTICAL ELECTRON DETACHMENT ENERGIES (VEDES);

CHEMICAL BONDS; ELECTRON TRANSITIONS; ISOMERS; MOLECULAR STRUCTURE; NEGATIVE IONS; PHOTOELECTRON SPECTROSCOPY;

ORGANIC COMPOUNDS;

ANION; CYTOSINE; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; ISOMERISM; PHOTOCHEMISTRY; SPECTROSCOPY;

ANIONS; CYTOSINE; ELECTRONS; ISOMERISM; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHOTOCHEMISTRY; PROTONS; SPECTRUM ANALYSIS;

EID: 33749614123     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp062721b     Document Type: Article

References (52)

1. Watson, J. D.; Crick, F. H. C. Nature 1953, 171, 964.
2. Hall, D. B.; Holmlin, R. E.; Barton, J. K. Nature 1996, 382, 731.
3. Desfrançois, C.; Carles, S.; Schermann, J. P. Chem. Rev. 2000, 100, 3943.
4. Eley, D. D.; Spivey, D. I. Faraday Soc. Trans. 1962, 58, 411.
5. Giese, B.; Wessely, S.; Sporman, M.; Lindemann, U.; Meggers, E.; Michel-Beyerle, M. E. Angew. Chem., Int. Ed. Engl. 1999, 38, 996.
6. Heath, J. R.; Ratner, M. A. Phys. Today 2003, 43.
7. Oxygen Radicals in Biological Systems Part D. Epe, B.; Hegler, J. Methods Enzymol. 1994, 234, 122.
8. Huels, M. A.; Hahndorf, I.; Illenberger, E.; Sanche, L. J. Chem. Phys. 1998, 108, 1309.
9. Sanche, L. Mass Spectrom. Rev. 2002, 21, 349.
10. Huels, M. A.; Boudaiffa, B.; Cloutier, P.; Hunting, D.; Sanche, L. J. Am. Chem. Soc. 2003, 125, 4467.
11. Hobza, P.; Šponer, J. Chem. Rev. 1999, 99, 3247.
12. Das, S. R.; Piccirilli, J. A. Nature Chem. Biol. 2005, 1, 45.
13. Berlin, Y. A.; Burin, A. L.; Ratner, M. A. Superlattices Microstruct. 2000, 28, 241.
14. Aflatooni, K.; Gallup, G. A.; Burrow, P. D. J. Phys. Chem. A 1998, 102, 6205.
15. Hendricks, J. H.; Lyapustina, S. A.; de Clercq, H. L.; Bowen, K. H. J. Chem. Phys. 1998, 108, 8.
16. Shukla, M. K.; Mishra, P. C. Chem. Phys. 1999, 240, 319.
17. Chen, E. S. D.; Chen, E. C. M.; Sane, N. Biochem. Biophys. Res. Commun. 1998, 246, 228.
18. Chen, E. C. M.; Chen, E. S. J. Phys. Chem. B 2000, 104, 7835.
19. Wesolowski, S. S.; Leininger, M. L.; Pentchev, P. L.; Schaefer, H. F., III. J. Am. Chem. Soc. 2001, 123, 4023.
20. Richardson, N. A.; Wesolowski, S. S.; Schaefer, H. F., III. J. Am. Chem. Soc. 2002, 124, 10163.
21. Richardson, N. A.; Wesolowski, S. S.; Schaefer, H. F., III. J. Phys. Chem. B 2003, 107, 848.
22. Richardson, N. A.; Gu, J.; Wang, S.; Xie, Y.; Schaefer, H. F., III. J. Am. Chem. Soc. 2004, 126, 4404.
23. Rienstra-Kiracofe, J. C.; Tschumper, G. S.; Schaefer, H. F., III; Nandi, S.; Ellison, G. B. Chem. Rev. 2002, 102, 231.
24. De la Cruz, J. M.; Lozovoy, V. V.; Dantus, M. J. Phys. Chem. A 2005, 109, 8447.
25. Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J. Phys. Chem. A 2001, 105, 8782.
26. Dolgounitcheva, O.; Zakrzewski, V. G.; V.Ortiz, J. Electron Propagator Calculations of the Ionization Energies of Nucleic Acid Bases, Base-Water Complexes and Base Dimers. In Fundamental World of Quantum Chemistry; Bradas, E. J., Kryachko, E. S., Eds.; Kluwer Academic Publishers: The Netherlands, 2003; Vol. 2.
27. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
28. Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793-1873.
29. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
30. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
31. Pople, J. A.; Gill, P. M. W.; Johnson, B. G. Chem. Phys. Lett. 1992, 199, 557.
32. Pedersen, D. B.; Simard, B.; Martínez, A.; Moussatova, A. J. Phys. Chem. A 2003, 107, 6464.
33. Moussatova, A.; Vázquez, M.-V.; Martínez, A.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.; Pedersen, D.; Simard, B. J. Phys. Chem. A 2003, 107, 9415.
34. Vázquez, M.-V.; Moussatova, A.; Martínez, A.; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V. J. Phys. Chem. A 2004, 108, 5845.
35. Frisch, M. J.; et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
36. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
37. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
38. Mielich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
39. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
40. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294.
41. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
42. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
43. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 275.
44. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 281.
45. Head-Gordon, M.; Head-Gordon, T. Chem. Phys. Lett. 1994, 220, 122.
46. Ortiz, J. V. The Electron Propagator Picture of Molecular Electronic Structure. In Computational Chemistry: Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 1997; Vol. 2.
47. Ortiz, J. V.; Zakrzewski, V. G.; Dolgounitcheva, O. One-Electron Pictures of Electronic Structure: Propagator Calculations on Photoelectron Spectra of Aromatic Molecules. In Conceptual Perspectives in Quantum Chemistry; Calais, J.-L., Kryachko, E. S., Eds.; Kluwer: Dordrecht, The Netherlands, 1997; Vol. 3.
48. Ortiz, J. V. Adv. Quantum Chem. 1999, 35, 33.
49. Ortiz, J. V. J. Chem. Phys. 1996, 104, 7599.
50. Ferreira, A. M.; Seabra, G.; Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V. Application and Testing of Diagonal, Partial Third-Order Electron Propagator Approximations. In Quantum-Mechanical Prediction of Thermochemical Data; Cioslowski, J., Ed.; Kluwer: Dordrecht, The Netherlands, 2001.
51. Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Design 2000, 14, 123.
52. Ortiz, J. V. J. Chem. Phys. 1995, 103, 5630.