Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

Journal of Physical Chemistry A

Volumn 114, Issue 46, 2010, Pages 12305-12317

  Bravaya, Ksenia B ^a   Kostko, Oleg ^b   Dolgikh, Stanislav ^a   Landau, Arie ^a   Ahmed, Musahid ^b   Krylov, Anna I ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC IONIZATION ENERGIES; DOUBLE SUBSTITUTION; EQUATION OF MOTION COUPLED CLUSTERS; EQUILIBRIUM STRUCTURES; GEOMETRY CHANGE; GUANINE; HARMONIC APPROXIMATION; HIGH-LEVEL AB INITIO CALCULATIONS; IONIZATION ENERGIES; NUCLEIC ACID BASIS; PHOTOELECTRON SPECTRUM; RELAXATION ENERGIES; SINGLE PHOTON IONIZATION; STRUCTURAL CHANGE; TAUTOMERIC FORMS; VERTICAL IONIZATION ENERGY; VIBRATIONAL PROGRESSIONS; VIBRONIC BANDS;

CHEMICAL BONDS; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; IONIZATION POTENTIAL; MASS SPECTROMETRY; MOLECULAR ORBITALS; NUCLEIC ACIDS; PARTICLE DETECTORS; PHOTOELECTRON SPECTROSCOPY; PHOTOELECTRONS; PHOTONS; POSITIVE IONS;

PHOTOIONIZATION;

ADENINE; CYTOSINE; GUANINE; NUCLEIC ACID; THYMINE;

ARTICLE; BIOLOGY; CHEMICAL MODEL; CHEMISTRY; ELECTRON; MASS SPECTROMETRY; PHOTOCHEMISTRY;

ADENINE; COMPUTATIONAL BIOLOGY; CYTOSINE; ELECTRONS; GUANINE; MASS SPECTROMETRY; MODELS, CHEMICAL; NUCLEIC ACIDS; PHOTOCHEMISTRY; THYMINE;

EID: 78649617504     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1063726     Document Type: Article

References (76)

1. Núñez, M. E Hall, D. B Barton, J. K. Chem. Biol. 1999, 6, 85
2. Henderson, P. T Jones, D Hampikian, G Kan, Y Schuster, G. B. Proc. Nat. Acad. Sci. 1999, 96, 8353
3. Lewis, F. D Letsinger, R. L Wasielewski, M. R. Acc. Chem. Res. 2001, 34, 159
4. Candeias, L. P Steenken, S. J. Am. Chem. Soc. 1989, 111, 1094
5. Steenken, S. Chem. Rev. 1989, 89, 503
6. Colson, A.-O Besler, B Sevilla, M. D. J. Phys. Chem. 1992, 96, 9787
7. Hutter, M Clark, T. J. Am. Chem. Soc. 1996, 118, 7574.
8. Ghosh, A. K Schuster, G. B. J. Am. Chem. Soc. 2006, 128, 4172
9. Kumar, A Sevilla, M. D. J. Phys. Chem. B 2009, 113, 11359
10. Bertran, J Oliva, A Rodríguez-Santiago, L Sodupe, M. J. Am. Chem. Soc. 1998, 120, 8159
11. Kanvah, S Joseph, J Barnett, R. N Schuster, G. B Cleveland, C. L Landman, U. Acc. Chem. Res. 2010, 43, 280
12. Bravaya, K. B Kostko, O Ahmed, M Krylov, A. I. Phys. Chem. Chem. Phys. 2010, 12, 2292
13. Kostko, O Bravaya, K. B Krylov, A. I Ahmed, M. Phys. Chem. Chem. Phys. 2010, 12, 2860
14. Trofimov, A. B Schirmer, J Kobychev, V. B Potts, A. W Holland, D. M. P Karlsson, L. J. Phys. B 2006, 39, 305
15. Satzger, H Townsend, D Stolow, A. Chem. Phys. Lett. 2006, 430, 144
16. Zaytseva, I. L Trofimov, A. B Schirmer, J Plekan, O Feyer, V Richter, R Coreno, M Prince, K. C. J. Phys. Chem. A 2009, 113, 15142
17. Dolgounitcheva, O Zakrzewski, V. G Ortiz, J. V. J. Phys. Chem. A 2002, 106, 8411
18. Dolgounitcheva, O Zakrzewski, V. G Ortiz, J. V. Int. J. Quantum Chem. 2000, 80, 831
19. Dolgounitcheva, O Zakrzewski, V. G Ortiz, J. V. J. Am. Chem. Soc. 2000, 122, 12304
20. Dolgounitcheva, O Zakrzewski, V. G Ortiz, J. V. J. Phys. Chem. A 2003, 107, 822
21. Roca-Sanjuán, D Rubio, M Merchán, M Serrano-Andrés, L. J. Chem. Phys. 2006, 125 084302
22. Cauët, E Dehareng, D Lievin, J. J. Phys. Chem. A 2006, 110, 9200
23. Dolgounitcheva, O Zakrzewski, V. G Ortiz, J. V. J. Phys. Chem. A 2009, 113, 14630
24. Zhang, L Pan, Y Qi, F. J. Theor. Comput. Chem. 2009, 8, 1103
25. Orlov, V. M Smirnov, A. N Varshavsky, Ya. M. Tetrahedron Lett. 1976, 17, 4377
26. Peng, S Padva, A LeBreton, P. R. Proc. Natl. Acad. Sci. 1976, 73, 2966
27. Lin, J Yu, C Peng, S Akiyama, I Li, K Li, K LeBreton, P. R. J. Phys. Chem. 1980, 84, 1006
28. Urano, S Yang, X LeBreton, P. R. J. Mol. Struct. 1989, 214, 315
29. Dougherty, D Wittel, K Meeks, J McGlynn, S. P. J. Am. Chem. Soc. 1976, 98, 3815
30. Hush, N. S Cheung, A. S. Chem. Phys. Lett. 1975, 34, 11
31. Zavilopulo, A. N Shepnik, O. B Agafonova, A. S. J. Phys. B 2009, 42 025101
32. Zhou, J Kostko, O Nicolas, C Tang, X Belau, L de Vries, M. S Ahmed, M. J. Phys. Chem. A 2009, 113, 4829
33. Choi, K.-W Lee, J.-H Kim, S. K. J. Am. Chem. Soc. 2005, 127, 15674
34. Weigend, F Haser, M. Theor. Chim. Acta 1997, 208, 359
35. Weigend, F Häser, M Patzelt, H Ahlrichs, R. Chem. Phys. Lett. 1998, 294, 143
36. Weigend, F Köhn, A Hättig, C. J. Chem. Phys. 2002, 116, 3175
37. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007
38. Landau, A Khistyaev, K Dolgikh, S Krylov, A. I. J. Chem. Phys. 2010, 132 014109
39. Hehre, W. J Ditchfield, R Pople, J. A. J. Chem. Phys. 1972, 56, 2257
40. Krishnan, R Binkley, J. S Seeger, R Pople, J. A. J. Chem. Phys. 1980, 72, 650
41. Krylov, A. I. Annu. Rev. Phys. Chem. 2008, 59, 433
42. Pieniazek, P. A Arnstein, S. A Bradforth, S. E Krylov, A. I Sherrill, C. D. J. Chem. Phys. 2007, 127, 164110
43. Yau, A. D Perera, S. A Bartlett, R. J. Mol. Phys. 2002, 100, 835
44. Pal, S Rittby, M Bartlett, R. J Sinha, D Mukherjee, D. Chem. Phys. Lett. 1987, 137, 273
45. Stanton, J. F Gauss, J. J. Chem. Phys. 1994, 101, 8938
46. Kamiya, M Hirata, S. J. Chem. Phys. 2006, 125 074111
47. Pieniazek, P. A Bradforth, S. E Krylov, A. I. J. Chem. Phys. 2008, 129 074104
48. Golubeva, A. A Pieniazek, P. A Krylov, A. I. J. Chem. Phys. 2009, 130, 124113
49. Chai, J.-D Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615
50. Lebedev, V. I. Zh. Vychisl. Mat. Mat. Fiz. 1975, 15, 48
51. Murray, W. C Handy, N. C Laming, G. J. Mol. Phys. 1993, 78, 997
52. Berger, R Fischer, C Klessinger, M. J. Phys. Chem. A 1998, 102, 7157
53. Wang, S Schaefer, H. F., III. J. Chem. Phys. 2006, 124 044303
54. Mozhayskiy, V. A Krylov, A. I. ezSpectrum, http://iopenshell.usc.edu/ downloads/.
55. Shao, Y Molnar, L. F Jung, Y Kussmann, J Ochsenfeld, C Brown, S Gilbert, A. T. B Slipchenko, L. V Levchenko, S. V O'Neil, D. P Distasio, R. A., Jr Lochan, R. C Wang, T Beran, G. J. O Besley, N. A Herbert, J. M Lin, C. Y Van Voorhis, T Chien, S. H Sodt, A Steele, R. P Rassolov, V. A Maslen, P Korambath, P. P Adamson, R. D Austin, B Baker, J Bird, E. F. C Daschel, H Doerksen, R. J Drew, A Dunietz, B. D Dutoi, A. D Furlani, T. R Gwaltney, S. R Heyden, A Hirata, S Hsu, C.-P Kedziora, G. S Khalliulin, R. Z Klunziger, P Lee, A. M Liang, W. Z Lotan, I Nair, N Peters, B Proynov, E. I Pieniazek, P. A Rhee, Y. M Ritchie, J Rosta, E Sherrill, C. D Simmonett, A. C Subotnik, J. E Woodcock, H. L., III; Zhang, W Bell, A. T Chakraborty, A. K Chipman, D. M Keil, F. J Warshel, A Herhe, W. J Schaefer, H. F., III; Kong, J Krylov, A. I Gill, P. M. W Head-Gordon, M. Phys. Chem. Chem. Phys. 2006, 8, 3172
56. Belau, L Wilson, K. R Leone, S. R Ahmed, M. J. Phys. Chem. A 2007, 111, 7562
57. Berkowitz, J. J. Chem. Phys. 1978, 69, 3044
58. Guerra, C. F Bickelhaupt, F. M Saha, S Wang, F. J. Phys. Chem. A 2006, 110, 4012
59. Hanus, M Kabelác, M Rejnek, J Ryjék, F Hobza, P. J. Phys. Chem. B 2004, 208, 2087
60. Piacenza, M Grimme, S. J. Comput. Chem. 2004, 25, 83
61. Colominas, C Luque, F. J Orozco, M. J. Am. Chem. Soc. 1996, 118, 6811
62. Broo, A Holmén, A. Chem. Phys. 1996, 211, 147
63. López, J. C Peña, M. I Sanz, M. E Alonso, J. L. J. Chem. Phys. 2007, 126, 191103
64. Choi, M. Y Miller, R. E. J. Phys. Chem. A 2007, 111, 2475
65. Nir, E Plützer, Ch Kleinermanns, K de Vries, M. Eur. Phys. J. D 2002, 20, 317
66. Marian, C. M. J. Phys. Chem. A 2007, 111, 1545
67. Choi, M. Y Miller, R. E. J. Am. Chem. Soc. 2006, 128, 7320
68. Alonso, J. L Peña, I Lopéz, J. C Vaquero, V. Angew. Chem., Int. Ed. Engl. 2009, 48, 6141
69. Choi, M. Y Dong, F Miller, R. E. Phil. Trans. R. Soc. London, Ser. A 2005, 363, 393
70. Feyer, V Plekan, O Richter, R Coreno, M Vall-llosera, G Prince, K. C Trofimov, A. B Zaytseva, I. I Moskovskaya, T. E Gromov, E. V Schirmer, J. J. Phys. Chem. A 2009, 113, 5736
71. Oana, C. M Krylov, A. I. J. Chem. Phys. 2007, 127, 234106
72. Jones, D. B Wang, F Winkler, D. A Brunger, M. J. Biophys. Chem. 2006, 121, 105
73. Zhou, J Takahashi, L. K Wilson, K. R Leone, S. R Ahmed, M. Anal. Chem. 2010, 82, 3905
74. Lauer, G Schäfer, W Schweig, A. Tetrahedron Lett. 1975, 16, 3939
75. Dougherty, D Younathan, E. S Voll, R Abdulnur, S McGlynn, S. P. J. Electron Spectrosc. Relat. Phenom. 1978, 13, 379
76. Wolken, J. K Yao, C. Y Tureĉeka, F Polce, M. J Wesdemiotis, C. Int. J. Mass. Spectrom. 2007, 267, 30