Biradical radiationless decay channel in adenine and its derivatives

Canadian Journal of Chemistry

Volumn 85, Issue 2, 2007, Pages 124-134

  Zgierski, Marek Z ^a   Patchkovskii, Serguei ^a   Lim, Edward C ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF AKRON   (United States)

Author keywords

ab initio; Adenine; Biradical; Coupled clusted; DNA damage; Guanine; Radiationless decay

Indexed keywords

COVALENT BONDS; DENATURATION; DNA; ELECTRONIC STRUCTURE; GROUND STATE; MOLECULAR ORBITALS; OPTIMIZATION; POTENTIAL ENERGY;

ADENINE; ATOMIC ORBITALS; DNA DAMAGE; GUANINE; PHOTOPHYSICS; PYRIMIDINE;

NITROGEN COMPOUNDS;

EID: 34247845692     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V07-006     Document Type: Article

References (96)

1. C.E. Crespo-Hernández, B. Cohen, P.M. Hare, and B. Kohler. Chem. Rev. 104, 1977 (2004).
2. C.E. Crespo-Hernández, B. Cohen, and B. Kohler. Nature, 436, 1141 (2005).
3. Y. Xu and H. Sugiyama. Angew. Chem. Intl. Ed. 45, 1354 (2006).
4. O.J.G. Somsen, L.B. Keukens, M. Niels de Keijzer, A. van Hoek, and H. van Amerongen. Chem. Phys. Chem. 6, 1622 (2005).
5. D.M. Neumark. Ann. Rev. Phys. Chem. 52, 255 (2001).
6. I. Fischer. Chem. Soc. Rev. 32, 59 (2003).
7. A. Stolow. Ann. Rev, Phys. Chem. 54, 89 (2003).
8. E. Nir, K. Kleinermanns, L. Grace, and M.S. de Vries. J. Phys. Chem. A, 105, 5106 (2001).
9. D.C. Lührs, J. Viallon, and I. Fischer. Phys. Chem. Chem. Phys. 3, 1827 (2001).
10. H. Kang, K.T. Lee, B. Jung, Y.J. Ko, and S.K. Kim. J. Am. Chem. Soc. 124, 12958 (2002).
11. C. Plützer, I. Hünig, and K. Kleinermanns. Phys. Chem. Chem. Phys. 5, 1158 (2003).
12. H. Kang, B. Jung, and S.K. Kim. J. Chem. Phys. 118, 6717 (2003).
13. C. Canuel, M. Mons, F. Piuzzi, B. Tardivel, I. Dimicoli, and M. Elhanine. J. Chem. Phys. 122, 074316 (2005).
14. T. Pancur, N.K. Schwalb, F. Renth, and F. Temps. Chem. Phys. 313, 199 (2005).
15. E. Samoylova, H. Lippert, S. Ullrich, I.V. HertelâŁ, W. Radioff, and T. Schultz. J. Am. Chem. Soc. 127, 1782 (2005).
16. M. Schneider, R. Maksimenka, F. Johannes Buback, T. Kitsopoulos, L.R. Lago, and I. Fischer. Phys. Chem. Chem. Phys. 8, 3017 (2006).
17. S. Ullrich, T. Schultz, M.Z. Zgierski, and A. Stolow. Phys. Chem. Chem. Phys. 6, 2796 (2004).
18. S. Ullrich, T. Schultz, M.Z. Zgierski, and A. Stolow. J. Am. Chem. Soc. 126, 2262 (2004).
19. H. Satzger, D. Townsend, M.Z. Zgierski, S. Patchkovskii, S. Ullrich, and A. Stolow. Proc. Natl. Acad. Sci. USA. 103, 10196 (2006).
20. N.J. Kim, G. Jeong, Y.S. Kim, J. Sung, S.K. Kim, and Y.D. Park. J. Chem. Phys. 113, 10051 (2000).
21. A.L. Sobolewski, W. Domcke, C. Dedonder-Lardeux, and C. Jouvet. Phys. Chem. Chem. Phys. 4, 1093 (2002).
22. A.L. Sobolewski and W. Domcke. Eur. Phys. J. D, 20, 369 (2002).
23. M. Zierhut, W. Roth, and I. Fischer. Phys. Chem. Chem. Phys. 6, 5178 (2004).
24. I. Hünig, C. Plützer, K.A. Seefeld, D. Löwenich, M. Nispel, and K. Kleinermanns. Chem. Phys. Chem. 5, 1427 (2004).
25. J. Andreásson and A.H.B. Albinsson. J. Phys. Chem. B, 103, 9782 (1999).
26. Y. He, C. Wu, and W. Kong. J. Phys. Chem. A, 107, 5145 (2003).
27. W. Chin, M. Monsa, I. Dimicoli, F. Piuzzi, B. Tardivel, and M. Elhanine. Eur. Phys. J. D, 20, 347 (2002).
28. E. Nir, C. Plützer, K. Kleinermanns, and M. de Vries. Eur. Phys. J. D, 20, 317 (2002).
29. C. Plützer and K. Kleinermanns. Phys. Chem. Chem. Phys. 4, 4877 (2002).
30. N.J. Kim, H. Kang, Y.D. Park, and S.K. Kim. Phys. Chem. Chem. Phys. 6, 2802 (2004).
31. K.A. Seefeld, C. Plützer, D. Löwenich, T. Häber, R. Linder, K. Kleinermanns, J. Tatchen, and C.M. Marian. Phys. Chem. Chem. Phys. 7, 3021 (2005).
32. B.C. Lim. J. Phys. Chem. 90, 6770 (1986).
33. A. Broo. J. Phys. Chem. A, 102, 526 (1998).
34. R.J. Buenker, V. Bonačić-Koutecký, and L. Pogliani. J. Chem. Phys. 73, 1836 (1980)
35. S. Kato. J. Phys. Chem. 86, 3045 (1988).
36. I.J. Palmer, I.N. Ragazos, F. Bernardi, M. Olivucci, and M.A. Robb. J. Am. Chem. Soc. 115, 673 (1993).
37. A.L. Sobolewski, C. Woywod, and W. Domcke. J. Chem. Phys. 98, 5627 (1993).
38. M.K. Shukla and P.C. Mishra. Chem. Phys. 240, 319 (1999).
39. M. Merchań and L. Serrano-Andreś. J. Am. Chem. Soc. 125, 8108 (2003).
40. A.L. Sobolewski and W. Domcke. Phys. Chem. Chem. Phys. 6, 2763 (2004).
41. M.Z. Zgierski, S. Patchkovskii, T. Fujiwara, and E.C. Lim. J. Phys. Chem. A, 109, 9384 (2005).
42. M.Z. Zgierski, S. Patchkovskii, and B.C. Lim. J. Chem. Phys. 123, 081101 (2005).
43. T. Gustavsson, N. Sarkar, E. Lazzarotto, D. Markovitsi, V.B.R. Improta. J. Phys. Chem. B, 110, 12843 (2006).
44. N. Ismail, L. Blancafort, M. Olivucci, B. Kohler, and M.A. Robb. J. Am. Chem. Soc. 124, 6818 (2002).
45. S. Matsika. J. Phys. Chem. A, 108, 7584 (2004).
46. A.L. Sobolewski and W. Domcke. Chem. Phys. 259, 181 (2000).
47. C.M. Marian, F. Schneider, M. Kleinschmidt, and J. Tatchen. Eur. Phys. J. D, 20, 357 (2002).
48. A.L. Sobolewski and W. Domcke. Chem. Phys. 294, 73 (2003).
49. A.L. Sobolewski, W. Domcke, and C. Hättig. Proc. Natl. Acad. Sci. USA. 102, 17903 (2005).
50. S. Perun, A.L. Sobolewski, and W. Domcke. J. Phys. Chem. A, 110, 9031 (2006).
51. J.M. Jean and K.B. Hall. Proc. Natl. Acad. Sci. USA. 98, 37 (2001).
52. M.K. Shukla and J. Leszczynski. J. Phys. Chem. A, 106, 4709 (2002).
53. L. Blancafort and M.A. Robb. J. Phys. Chem. A, 108, 10609 (2004).
54. S. Matsika. J. Phys. Chem. A, 109, 7538 (2005).
55. S. Perun, A.L. Sobolewski, and W. Domcke. Chem. Phys. 313, 107 (2005).
56. B. Mennucci, A. Toniolo, and J. Tomasi. J. Phys. Chem. A, 105, 7126 (2001).
57. J. Čerńy, V. Špirko, M. Mons, P. Hobza, and D. Nachtigallová Phys. Chem. Chem. Phys. 8, 3059 (2006).
58. M.K. Shukla and J. Leszczynski. J. Phys. Chem. A, 109, 7775 (2005).
59. M.K. Shukla and J. Leszczynski. Chem. Phys. Lett. 414, 92 (2005).
60. H. Langer, N.L. Doltsinis, D. Marx. Chem. Phys. Chem. 6, 1734 (2005).
61. H. Langer and N.L. Doltsinis. Phys. Chem. Chem. Phys. 5, 4516 (2003).
62. H. Langer and N.L. Doltsinis. Phys. Chem. Chem. Phys. 6, 2742 (2004).
63. B. Mennucci, A. Toniolo, and J. Tomasi. J. Phys. Chem. A, 105, 4749 (2001).
64. S. Perun, A.L. Sobolewski, and W. Domcke. J. Am. Chem. Soc. 127, 6257 (2005).
65. C.M. Marian. J. Chem. Phys. 122, 104314 (2005).
66. L.M. Salter and G.M. Chaban. J. Phys. Chem. A, 106, 4251 (2002).
67. R.-X. He, X.-H. Duan, and X.-Y. Li. Phys. Chem. Chem. Phys. 8, 587 (2006).
68. S.K. Mishra, M.K. Shukla, and P.C. Mishra. Spectrochim. Acta A, 56, 1355 (2000).
69. E.L. Rachofsky, J.B.A. Ross, M. Krauss, and R. Osman. J. Phys. Chem. A, 105, 190 (2001).
70. H. Chen and S. Li. J. Phys. Chem. A, 109, 8443 (2005).
71. L. Blancafort. J. Am. Chem. Soc. 128, 210 (2006).
72. L. Serrano-Andrés, M. Merchán, and A.C. Borin. Proc. Natl. Acad. Sci. USA. 103, 8691 (2006).
73. M.Z. Zgierski and S. Alavi. Chem. Phys. Lett. 426, 398 (2006).
74. O. Christiansen, H. Koch, and P. Jłrgensen. Chem. Phys. Lett. 243, 409 (1995).
75. P. Piecuch, S.A. Kucharski, K. Kowalski, and M. Musial. Comp. Phys. Comm. 149, 71 (2002).
76. K. Kowalski and P. Piecuch. J. Chem. Phys. 120, 1715 (2004).
77. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople. Gaussian 98, Gaussian 98, Revision A. 11.3, Gaussian, Inc., Pittsburgh, Penn. 2002.
78. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.J. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery. J. Comput. Chem. 14, 1347 (1993).
79. O. Christiansen, J. Gauss, J.F. Stanton, and P. Jłrgensen. J. Chem. Phys. 111, 525 (1999).
80. A. Öhrn and O. Christiansen. Phys. Chem. Chem. Phys. 3, 730 (2001).
81. C. Hättig and A. Köhn. J. Chem. Phys. 117, 6939 (2002).
82. F. Weigend, A. Köhn, and C. Hättig. J. Chem. Phys. 116, 3175 (2002).
83. P. Piecuch and M. Włoch. J. Chem. Phys. 123, 224105 (2005).
84. R. Ahlrichs, M. Bär, M. Häser, H. Hors, and C. Kölmel. Chem. Phys Lett. 162, 165 (1989).
85. C. Hättig and F. Weigend. J. Chem. Phys. 113, 5154 (2000).
86. M. Head-Gordon, R.J. Rico, M. Oumi, and T.J. Lee. Chem. Phys. Lett. 219, 21 (1994).
87. J.F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon. J. Chem. Phys. 103, 4160 (1995).
88. F. Zerbetto and M.Z. Zgierski. J. Chem. Phys. 93, 1235 (1990).
89. B. Albinsson. J. Am. Chem. Soc. 119, 6369 (1997).
90. A. Holmén, B. Nordén, and B. Albinsson. J. Am. Chem. Soc. 119, 3114 (1997).
91. L.W. McLaughlin, T. Leong, F. Benseler, and N. Piel. Nucl. Acid. Res. 16, 5631 (1988).
92. P.-O. Lycksell, A. Gräslund, F. Claesens, L.W. McLaughlin, U. Larsson, and R. Riegler. Nucl. Acid. Res. 15, 9011 (1987).
93. T.M. Nordlund, D. Xu, K.O. Evans, R. Riegler, A. Gräslund, and L.W. McLaughlin. Biochem. 28, 9095 (1989).
94. W. Siebrand and M.Z. Zgierski. Chem. Phys. Lett. 72, 411 (1980).
95. W. Siebrand and M.Z. Zgierski. J. Chem. Phys. 72, 1641 (1980).
96. W. Siebrand and M.Z. Zgierski. J. Chem. Phys. 75, 1230 (1981).