Both intra- And interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the 1ππ * excitonic bright states

Journal of the American Chemical Society

Volumn 131, Issue 11, 2009, Pages 3913-3922

  Lange, Adrian W ^a   Herbert, John M ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; BASE PAIRS; BASE-STACKING; CHARGE-TRANSFER EXCITED STATE; CORRELATED WAVE FUNCTIONS; CT BANDS; DENSITY FUNCTIONAL; ELECTRONIC EXCITATION; ELECTRONIC STRUCTURE THEORY; EXCITON STATE; FRENKEL EXCITONS; LONG-RANGE CORRECTIONS; LOW ENERGIES; MODEL SYSTEM; NUCLEOBASE; PHOTOPHYSICS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VERTICAL EXCITATION ENERGY; WATSON-CRICK BASE PAIRS; WAVE FUNCTION METHOD;

ABSORPTION; ABSORPTION SPECTROSCOPY; DNA; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; EXCITATION ENERGY; EXCITONS; GENES; HYDROGEN; LIGHT ABSORPTION; NUCLEIC ACIDS; OLIGOMERS; PROBABILITY DENSITY FUNCTION; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

DOUBLE STRANDED DNA; WATER; DNA; NUCLEIC ACID; SOLUTION AND SOLUBILITY;

ABSORPTION SPECTROSCOPY; ARTICLE; BASE PAIRING; DENSITY FUNCTIONAL THEORY; DNA DAMAGE; ENERGY; GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR MODEL; PHOTOCHEMISTRY; QUANTUM MECHANICS; TIME; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; ELECTRON; SOLUTION AND SOLUBILITY; THEORETICAL MODEL;

BASE PAIRING; DIMERIZATION; DNA; ELECTRONS; MODELS, MOLECULAR; MODELS, THEORETICAL; NUCLEIC ACIDS; SOLUTIONS;

EID: 67849114552     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja808998q     Document Type: Article

References (97)

1. Crespo-Hernández, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977.
2. Cadet, J.; Vigny, P. The photochemistry of nucleic acids. In Photochemistry and the Nucleic Acids; Morrison, H., Ed.; Wiley: New York, 1990; Vol. 1.
3. Pecourt, J.-M. L.; Peon, J.; Kohler, B. J. Am. Chem. Soc. 2000, 122, 9348.
4. Pecourt, J.-M. L.; Peon, J.; Kohler, B. J. Am. Chem. Soc. 2001, 123, 10370.
5. He, Y.; Wu, C.; Kong, W. J. Phys. Chem. A 2004, 108, 943.
6. Hare, P. M.; Crespo-Hernández, C. E.; Kohler, B. j phys, chem B 2006, 110, 18641.
7. Hare, P. M.; Crespo-Hernández, C. E.; Kohler, B. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 435.
8. Markovitsi, D.; Sharonov, A.; Onidas, D.; Gustavsson, T. ChemPhys- Chem 2003, 4, 303.
9. Markovitsi, D.; Onidas, D.; Gustavsson, T.; Talbot, F.; Lazzarotto, E. J. Am. Chem. Soc. 2005, 127, 17130.
10. Markovitsi, D.; Talbot, F.; Gustavsson, T.; Onidas, D.; Lazzarotto, E.; Marguet, S. Nature 2006, 441,E7.
11. Miannay, F.-A.; Bányász, A.; Gustavsson, T.; Markovitsi, D. J. Am. Chem. Soc. 2007, 129, 14574.
12. Onidas, D.; Gustavsson, T.; Lazzarotto, E.; Markovitsi, D. Phys. Chem. Chem. Phys. 2007, 9, 5143.
13. Crespo-Hernández, C. E.; Kohler, B. J. Phys. Chem. B 2004, 108, 11182.
14. Crespo-Hernández, C. E.; Cohen, B.; Kohler, B. Nature 2005, 436, 1141.
15. Crespo-Hernández, C. E.; Cohen, B.; Kohler, B. Nature 2006, 441, E8.
16. Takaya, T.; Su, C.; de La Harpe, K.; Crespo-Hernández, C. E.; Kohler, B. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 10285.
17. Crespo-Hernández, C. E.; de La Harpe, K.; Kohler, B. J. Am. Chem. Soc. 2008, 130, 10844.
18. Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; Crespo-Hernandez, C. E.; Kohler, B. Annu. Rev. Phys. Chem. 2009, 60, 217.
19. Buchvarov I ; Wano O ; Raytchev M ; Trifonov A ; Fiebio T Proc Natl. Acad. Sci. U.S.A. 2007, 104, 4794.
20. Kwok, W.-M.; Ma, C.; Phillips, D. L. J. Am. Chem. Soc. 2006, 128, 11894.
21. Schwalb, N. K.; Temps, F. Science 2008, 322, 243.
22. Schultz, T.; Samoylova, E.; Radloff, W.; Hertel, I. V.; Sobolewski, A. L.; Domcke, W. Science 2004, 306, 1765.
23. Sobolewski, A.; Domcke, W. Phys ChetThChm Phvs. 2004, 6, 2763.
24. Sobolewski, A. L.; Domcke, W.; Hattig, C. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 17903.
25. Langer, H.; Doltsinis, N. L.; Marx, D. ChemPhysChem 2005, 6, 1734.
26. Marwick, P. R. L.; Doltsinis, N. L.; Schlitter, J. J. Chem. Phys. 2007, 126, 045104.
27. Marwick, P. R. L.; Doltsinis, N. L. J. Chem. Phys. 2007,126, 175102.
28. Schwalb, N. K.; Temps, F. J. Am. Chem. Soc. 2007, 129, 9272.
29. Abo-Riziq, A.; Grace, L.; Nir, E.; Kabelac, M.; Hobza, P.; de Vries, M. S. Proc. Natl. Acad. Sci. U.S.A. 2005, 102,20.
30. Bernasconi, L.; Sprik, M.; Hutter, J. J. Chem. Phys. 2003,119, 12417.
31. Bernasconi, L.; Sprik, M.; Hutter, J. Chem. Phys. Lett. 2004, 394, 141.
32. Dreuw, A.; Head-Gordon, M. J. Am. Chem. Soc. 2004, 126, 4007.
33. Magyar, R. J.; Tretiak, S. J. Chem. Theory Comput. 2007, 3, 976.
34. Neugebauer, J.; Louwerse, M. J.; Baerends, E. J.; Wesolowski, T. A. J. Chem. Phys. 2005, 122, 094115.
35. Neugebauer, J.; Gritsenko, O.; Baerends, E. J. J. Chem. Phys. 2006, 124, 214102.
36. Lange, A.; Herbert, J. M. J. Chem. Theory Comput. 2007, 3, 1680.
37. Lange, A. W.; Rohrdanz, M. A.; Herbert, J. M. J. Phys. Chem. B 2008, 112, 6304.
38. Pollet, R.; Brenner, V. Theor. Chem. Acc. 2008, 121, 307.
39. Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. J. Chem. Phys. 2001, 115, 3540.
40. Song, J.-W.; Hirosawa, T.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2007, 126, 154105.
41. Vydrov, O. A.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 234109.
42. Henderson, T. M.; Janesko, B. G.; Scuseria, G. E. J. Chem. Phys. 2008, 128, 194105.
43. Chai, J.-D.; Head-Gordon, M. J. Chem. Phys. 2008, 128, 084106.
44. Rohrdanz, M. A.; Martins, K. M.; Herbert, J. M. J. Chem. Phys. 2009, 130, 054112.
45. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425.
46. Jean, J. M.; Hall, K. B. Proc. Natl. Acad. Sci. U.S.A. 2001, 98,37.
47. Jean, J. M.; Hall, K. B. Biochemistry 2002, 41, 13152.
48. Santoro, F.; Barone, V.; Improta, R. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 9931.
49. Improta, R. Phys. Chem. Chem. Phys. 2008, 10, 2656.
50. Hardman, S. J. O.; Thompson, K. C. Biochemistry 2006, 45, 9145.
51. Canonical B-DNA geometries were generated using the Nucleic program, which is part of the Tinker software package (Tinker, v. 4.2, http://dasher.wustl.edu/tinker).
52. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
53. Rohrdanz, M. A.; Herbert, J. M. J. Chem. Phys. 2008, 129, 034107.
54. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
55. Ernzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029.
56. Adamo, C.; Scuseria, G. E.; Barone, V. J. Chem. Phys. 1999, 111, 2889.
57. Peach, M. J. G.; Benfield, P.; Helgaker, T.; Tozer, D. J. J. Chem. Phys. 2008, 128, 044118.
58. Santoro, F.; Barone, V.; Improta, R. J. Comput. Chem. 2008, 29, 957.
59. Christiansen, O.; Koch, H.; J0rgensen, P. Chem. Phys. Lett. 1995, 243, 409.
60. Head-Gordon, M.; Rico, R. J.; Oumi, M.; Lee, T. J. Chem. Phys. Lett. 1994, 219,21.
61. Grimme, S.; Izgorodina, E. I. Chem. Phys. 2004, 305, 223.
62. Rhee, Y. M.; Head-Gordon, M. J. Phys. Chem. A 2007, 111, 5314.
63. Hattig, C.; Weigend, F. J. Chem. Phys. 2000, 113, 5154.
64. Koch, H.; Christiansen, O.; Jørgensen, P.; Olsen, J. Chem. Phys. Lett. 1995, 244,75.
65. Christiansen, O.; Koch, H.; Jørgensen, P.; Olsen, J. Chem. Phys. Lett. 1996, 256, 185.
66. Schreiber, M.; Silva-Junior, M. R.; Sauer, S. P. A.; Thiel, W. J. Chem. Phys. 2008, 128, 134110.
67. Kohn, A.; Hattig, C. J. Chem. Phys. 2003, 119, 5021.
68. Kohn, A.; Hattig, C. J. Am. Chem. Soc. 2004, 126, 7399.
69. Grimme, S.; Neese, F. J. Chem. Phys. 2007, 127, 154116.
70. Hirata, S.; Head-Gordon, M. Chem. Phys. Lett. 1999, 314, 291.
71. Shao, Y.; et al. Phys. Chem. Chem. Phys. 2006, 8, 3172.
72. Alrichs, R.; Bar, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
73. Head-Gordon, M.; Grãna, A. M.; Maurice, D.; White, C. A. J. Phys. Chem. 1995, 99, 14261.
74. Martin, R. L. J. Chem. Phys. 2003, 118, 4775.
75. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. J. Chem. Phys. 2003, 119, 2943.
76. Fulscher, M. P.; Serrano-Andrés, L.; Roos, B. O. J. Am. Chem. Soc. 1997, 119, 6168.
77. Serrano-Andrés, L.; Merchán, M.; Borin, A. C. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 8691.
78. Mburu, E.; Matsika, S. J. Phys. Chem. A 2008, 112, 12485.
79. Perun, S.; Sobolewski, A. L.; Domcke, W. J. Am. Chem. Soc. 2005, 127, 6257.
80. Perun, S.; Sobolewski, A. L.; Domcke, W. J. Phys. Chem. A 2006, 110, 13238.
81. Clark, L. B.; Peschel, G. G.; Tinoco, I., Jr. J. Mol. Biol. 1962, 4, 500.
82. Clark, L. B.; Peschel, G. G.; Tinoco, I., Jr. J. Phys. Chem. 1965, 69, 3615.
83. Kim, S. K.; Lee, W.; Herschbach, D. R. J. Phys. Chem. 1996, 100, 7933.
84. Aflatooni, K.; Gallup, G. A.; Burrow, P. D. J. Phys. Chem. A 1998, 102, 6205.
85. Roca-Sanjuán, D.; Rubio, M.; Merchán, M.; Serrano-Andrés, L. J. Chem. Phys. 2006, 125.
86. Roca-Sanjuan, D.; Merchán, M.; Serrano-Andrés, L.; Rubio, M. J. Chem. Phys. 2008, 129, 095104.
87. Platt, J. R. J. Chem. Phys. 1949, 17, 484.
88. Tinoco, I., Jr. J. Am. Chem. Soc. 1960, 82, 4785.
89. Ritze, H.-H.; Hobza, P.; Nachtigallová, D. Phys. Chem. Chem. Phys. 2007, 9, 1672.
90. Emanuele, E.; Markovitsi, D.; Millie, P.; Zakrzewska, K. ChemPhys- Chem 2005, 6, 1387.
91. Czader, A.; Bittner, E. R. J. Chem. Phys. 2008, 128, 035101.
92. Bittner, E. R. J. Photochem. Photobiol., A 2007, 190, 328.
93. Chipman, D. M. J. Chem. Phys. 2000, 112, 5558.
94. Gilbert, A. T. B.; Besley, N. A.; Gill, P. M. W. J. Phys. Chem. A 2008, 112, 13164.
95. So, R.; Alavi, S. J. Comput. Chem. 2007, 28, 1776.
96. Bode, B. M.; Gordon, M. S. J. Mol. Graphics Modell. 1998, 16, 133.
97. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33.