A theoretical study of excited state properties of adenine - thymine and guanine - cytosine base pairs

Journal of Physical Chemistry A

Volumn 106, Issue 18, 2002, Pages 4709-4717

  Shukla, M K ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADENINE; CONFIGURATION INTERACTION TECHNIQUE; CYTOSINE; ELECTRONIC EXCITATIONS; EXCITED STATE; GUANINE; HARTREE FOCK LEVEL OF THEORY; THYMINE;

CALCULATIONS; COMPUTATIONAL GEOMETRY; DNA; ELECTRONS; HYDROGEN BONDS; OPTIMIZATION; ORGANIC COMPOUNDS;

GROUND STATE;

EID: 0037046712     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014516w     Document Type: Article

References (100)

1. (a) Nishio, H.; Ono, A.; Matsuda, A.; Ueda, T. Nucl. Acids Res. 1992, 20, 777.
2. (b) Strazewski, P.; Tamm, C. Angew. Chem., Int. Ed. Engl. 1990, 29, 36.
3. (c) Singer, B.; Chavez, F.; Goodman, M. F.; Essigmann, J. M.; Dosanjh, M. K. Proc. Natl. Acad. Sci. U.S.A. 1989, 86, 8271.
4. Sobolewski, A. L.; Domcke, W. Chem. Phys. Lett. 1999, 300, 533.
5. (a) Darnell, J.; Lodish, H.; Baltimore, D. Molecular Cell Biology Scientific American Books, New York, 1986, pp 553;
6. (b) Taylor, J. -S. Chem. Educ. 1990, 67, 835.
7. (a) Callis, P. R. Annu. Rev. Phys. Chem. 1983, 34, 329.
8. (b) Eisinger, J.; Lamola, A. A. In Excited state of Proteins and Nucleic Acids; Steiner, R. F., Weinryb, I., Eds.; Plenum Press: New York, London, 1971.
9. (c) Rahn, R. O.; Yamane, T.; Eisinger, J.; Longworth, J. W.; Shulman, R. G. J. Chem. Phys. 1966, 45, 2947.
10. (d) Holmen, A.; Norden, B.; Albinson, B. J. Am. Chem. Soc. 119, 3114.
11. (e) Michl, J. Tetrahedron 1984, 40, 3845.
12. (f) Morgan, J. P.; Daniels, M. Photochem. Photobiol. 1980, 31, 101.
13. (a) Molteni, C.; Frank, I.; Parrinello, M. J. Am. Chem. Soc. 1999, 121, 12177.
14. (b) Proppe, B.; Merchan, M.; Serrano-Andres, L. J. Phys. Chem. A 2000, 104, 1608.
15. (c) Merchan, M.; Serrano-Andres, L.; Gonzalez-Luque, R.; Roos, B. O.; Rubio M. J. Mol. Struct. (THEOCHEM) 1998, 463, 201.
16. (d) Andreasson, J., Holmen, A., Albinson, B. J. Phys. Chem. B 1999, 103, 9782.
17. (e) Albinson, B., J. Am. Chem. Soc. 1997, 119, 6369.
18. (f) Scheiner, S. J. Phys. Chem. A 2000, 104, 5898.
19. (g) Morsy, M. A.; Al-Somali, A. M.; Suwaiyan, A. J. Phys. Chem. B 1999. 103, 11205.
20. (a) Callis, P. R., Photochem. Photobiol. 1986, 44, 315.
21. (b) Borin, A. C.; Serrano-Andres, L.; Fulscher, M. P.; Roos, B. O. J. Phys. Chem. A 1997, 101, 3589.
22. (c) Broo, A.; Holmen, A. J. Phys. Chem. A 1997, 101, 3589.
23. (d) Fulscher, M. P.; Roos, B. O. J. Am. Chem. Soc. 1995, 117, 2089.
24. (e) Lorentzon, J.; Fulscher, M. P.; Roos, B. O. J. Am. Chem. Soc. 1995, 117, 9265.
25. (f) Shukla, M. K.; Mishra, P. K. J. Mol. Struct. 1994, 324, 241.
26. (g) Shukla, M. K.; Mishra, P. C. J. Mol. Struct. 1996, 377, 247.
27. (h) Petke, J. D.; Maggiora, G. M.; Christoffersen, R. E. J. Am. Chem. Soc. 1990, 112, 5452.
28. (a) Shukla, M. K.; Leszczynski, J. Int. J. Quantum Chem. 2000, 77, 240.
29. (b) Shukla, M. K.; Mishra, P. C. Chem. Phys. 1998, 230, 187.
30. (c) Shukla, M. K.; Mishara, P. C. Chem. Phys. 1999, 240, 319.
31. (d) Slater, L. S.; Callis, P. R. J. Phys. Chem. 1995, 99, 8572.
32. (e) Fang, W.-H. J. Chem. Phys. 1999, 111, 5361.
33. (a) Leszczynski, J. J. Phys. Chem. A 1998, 102, 2357.
34. (b) Gorb, L.; Leszczynski, J. J. Am. Chem. Soc. 1998, 120, 5024.
35. (c) Gorb, L.; Leszczynski, J. Int. J. Quantum Chem. 1997, 65, 759.
36. (d) Hobza P.; Sponer, J. Chem. Rev. 1999, 99, 3247.
37. (e) Gorb, L.; Leszczynski, J. In Computational Molecular Biology, Theoretical and Computational Chemistry Book Series; Leszczynski, J., Ed.; Elsevier: Amsterdam, 1999; Vol. 8, pp. 167.
38. (f) Hobza, P.; Sponer, J.; Leszczynski, J. In Computational Molecular Biology, Theoretical and Computational Chemistry Book Series; Leszczynski, J., Ed.; Elsevier: Amsterdam, 1999; Vol. 8, pp 85.
39. (g) Leszczynski, J. The Encyclopedia of Computational Chemistry; 1998; Vol. V; pp 2951.
40. (a) Leszczynski J. In Advances in Molecular Structure and Research; Hargittai, M., Hargittai, I., Eds.; JAI Press Inc.: Stamford, CT, 2000; Vol. 6, p 209.
41. (b) Gu, J.; Leszczynski, J. J. Phys. Chem. A 1999, 103, 2744.
42. (a) Sheina, G. G.; Stepanian, S. G.; Radchenko, E. D.; Blagoi, Yu. P. J. Mol. Struct. 1987, 158, 275.
43. (b) Szczepaniak, K.; Szczesniak, M.; Person, W. B. Chem. Phys. Lett. 1988, 153, 39.
44. (c) Szczepaniak, K.; SzCzesniak, M. J. Mol. Struct. 1987, 156, 29.
45. (d) Radchenko, E. D.; Plohotnichenko, A. M.; Sheina, G. G.; Balgoi, Yu. P. Biophysics (Engl. Ed.). 1983, 28, 559.
46. (e) Szczepaniak, K.; Zzczesniak, M.; Szajda, W.; Person, W. B.; Leszczynski, J. Can. J. Chem. 1991, 69, 1705.
47. (a) Colominas, C.; Luque, F. J.; Orozco, M. J. Am. Chem. Soc. 1996, 118, 6811.
48. (b) Gould, I. R.; Burton, N. A.; Hall, R. J.; Hillier, I. H. J. Mol. Struct. (THEOCHEM) 1995, 331, 147.
49. (a) Gorb, L.; Leszczynski, J. Int. J. Quantum. Chem. 1998, 70, 855.
50. (b) Gould, I. R.; Hillier, I. H. Chem. Phys. Lett. 1989, 161, 185.
51. (c) Gould, I. R.; Vincent, M. A.; Hillier, I. H.; Lapinski, L.; Nowak, M. J. Spectrochim. Acta 1992, 48A, 811.
52. (d) Szczesniak, M.; Zczepaniak, K.; Kwiatkowski, J. S.; KuBulat, K.; Person, W. B. J. Am. Chem. Soc. 1988, 110, 8319.
53. (e) Radchenko, E. D.; Sheina, G. G.; Smorygo, N. A.; Blagoi, Yu. P. J. Mol. Struct. 1984, 116, 387.
54. (f) Nowak, M. J.; Lapinski, L.; Fulara, J. Spectrochim. Acta 1989, 45A, 229.
55. (a) Wilson, R. W.; Callis, P. R. Photochem. Photobiol. 1980, 31, 323.
56. (b) Dreyfus, M.; Dodin, G.; Bensaude, O.; Dubois, J. E. J. Am. Chem. Soc. 1975, 97, 2369.
57. (c) Chenon, M. T.; Pugmire, R. S.; Grant, D. M.;, Panzica, R. P.; Townsend, L. B. J. Am. Chem. Soc. 1975, 97, 4636.
58. (d) Wilson, R. W.; Callis, P. R. J. Phys. Chem. 1976, 80, 2280.
59. (e) Alyoubi A. O.; Hilal, R. H. Biophys. Chem. 1995, 55, 231.
60. (f) Mishra, P. C. J. Mol. Struct. 1989, 195, 201.
61. (g) Santhosh, C.; Mishra, P. C. J. Mol. Struct. 1989, 198, 327.
62. (a) Mishra, P. C.; Jug, K. J. Mol. Struct. (THEOCHEM) 1994, 305, 139.
63. (b) Fulscher, M. P.; Serrano-Andres, L.; Roos, B. O. J. Am. Chem. Soc. 1997, 119, 6168.
64. Lamola, A. A.; Eisinger, J. Biochim. Biophys. Acta 1971, 240, 313.
65. Vigny, P. C. R. Acad. Sci. Ser. 1971, D272, 3206.
66. Hauswirth, W.; Daniels, M. Photochem. Photobiol. 1971, 13, 157
67. Ge, G.; Georghiou, S. Photochem. Photobiol. 1991, 54, 301.
68. Ge, G.; Georghiou, S. Photochem. Photobiol. 1991, 54, 477.
69. Georghiou, S.; Gerke, L. S. Photochem. Photobiol. 1999, 69, 646.
70. Danilov, V. I.; Slyusarchuk, O. N.; Alderfer, J. L.; Stewart, J. J. P.; Callis, P. R. Photochem. Photobiol. 1994, 59, 125.
71. Chandra, A. K.; Lim, E. C. J. Chem. Phys. 1968, 49, 5066.
72. Shukla, M. K.; Leszczynski, J. J. Phys. Chem. A 2002, 106, 1011.
73. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135.
74. (a) Mishra, S. K.; Shukla M. K.; Mishra, P. C. Spectrochim. Acta 2000, 56A, 1355.
75. (b) A. Broo, J. Phys. Chem. A 1998, 102, 526.
76. (c) Shukla, M. K.; Mishra, S. K.; Kumar, A., Mishra, P. C. J. Comput. Chem. 2000, 21, 1.
77. (d) Holmen, A.; Broo, A.; Albinsson, B.; Norden, B. J. Am. Chem. Soc. 1997, 119, 12240.
78. (a) Organero, J. A.; Diaz, A. V.; Moreno, M.; Santos, L.; Douhal, A. J. Phys. Chem. A 2001, 105, 7317.
79. (b) Organero, J. A.; Moreno, M.; Santos, L.; Lluch, J. M.; Douhal, A. J. Phys. Chem. A 2000, 104, 8424.
80. (c) Yamamoto, S.; Diercksen, G. H. F.; Karelson, M. Chem. Phys. Lett. 2000, 318, 590.
81. (d) Nishimura, Y.; Tsuji, T.; Sekiya, H. J. Phys. Chem. A 2001, 105, 7273.
82. (a) Mennucci, B.; Toniolo, A.; Tomasi, J. J. Phys. Chem. A 2001, 105, 4749.
83. (b) Mennucci, B.; Toniolo, A.; Tomasi, J. J. Phys. Chem. A 2001, 105, 7126.
84. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
85. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb M. A.; Cheeseman, J. R.; Keith, T.; Petterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M., Peng, C. Y.; Ayala, P. Y.; Chen, W., Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision E.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
86. Chou, P. -J.; Jonhnson W. C. Jr. J. Am. Chem. Soc. 1993, 115, 1205.
87. (a) Sobolewski, A. L.; Domcke, W. Chem. Phys. Lett. 1999, 315, 293.
88. (b) Sobolewski, A. L.; Domcke, W. Chem. Phys. Lett. 1999, 300, 533.
89. (c) Sobolewski, A. L.; Domcke, W. Chem. Phys. 2000, 3259, 181.
90. Petke, J. D.; Maggiora, G. M.; Christoffersen, R. E. J. Phys. Chem. 1992, 96, 6992.
91. Brealey, G. J.; Kasha, M. J. Am. Chem. Soc. 1955, 77, 4462.
92. (a) Backer, R. S.; Kogan G. Photochem. Photobiol. 1980, 31, 5.
93. (b) Fujii, M.; Tamura T.; Mikami, N.; Ito, M. Chem. Phys. Lett. 1986, 126, 583.
94. (a) Lamola, A. A. Photochem. Photobiol. 1968, 7, 619.
95. (b) Lisewski, R.; Wierzchowski, W.L. Chem Commun. 1969, 348.
96. (c) Fisher, G. I.; Johns H. E. Photochem. Photobiol. 1970, 11, 429.
97. Kim, N. J.; Kang, H.; Jeong G.; Kim, Y.; Lee, K. T.; Kim, S. K. J. Phys. Chem. A 2000, 104, 6552.
98. Krishna, V. G.; Goodman, L. J. Am. Chem. Soc. 1961, 83, 2042.
99. Baba, H.; Goodman, L.; Valenti, P. C. J. Am. Chem. Soc. 1966, 88, 5410.
100. Del Bene, J. E. J. Mol. Struct. 1984, 108, 179.