Electronic transitions of thiouracils in the gas phase and in solutions: Time-Dependent Density Functional Theory (TD-DFT) study

Journal of Physical Chemistry A

Volumn 108, Issue 46, 2004, Pages 10367-10375

  Shukla, M K ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC TRANSITION; NUCLEIC ACID BASES (NABS); SINGLE POINT ENERGY; TAUTOMERS;

ABSORPTION; ACETONITRILE; DRUG PRODUCTS; GROUND STATE; HYDROGEN; OPTIMIZATION; QUENCHING;

BIOPOLYMERS;

EID: 9944255299     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0468962     Document Type: Article

References (61)

1. Saenger, W. Principles of Nucleic Structures; Springer-Verlag: New York, 1984.
2. (a) Hoffman, J. H.; McConnel, K. P. Biochim. Biophys. Acta 1974, 366, 109.
3. (b) Rao, Y. S. P.; Cherayil, J. D. Life Sci. 1974, 14, 2051.
4. (c) Wittwer, A. J.; Tsai, L. Fed. Proc., Fed. Am. Soc. Exp. Biol 1983, 42, 2238.
5. (a) Nowak, M. J.; Lapinski, L.; Kwiatkowski, J. S.; Leszczynski, J. In Computational Chemistry: Reviews of Current Tends; Leszczynski, J., Ed.; World Scientific: Singapore, 19XX; Vol. 2, p 140.
6. (b) Rostkowska, H.; Nowak, M. J.; Lapinski, L.; Bretner, M.; Kuligowski, T.; Les, A.; Adamowicz, L. Biochim. Biophys. Acta 1993, 239, 1172.
7. (c) Rostkowska, H.; Nowak, M. J.; Lapinski, L.; Bretner, M.; Kuligowski, T.; Les, A.; Adamowicz, L. Spectrochim. Acta 1993, 49A, 551.
8. (d) Rubin, Y.; Leszczynski, J. Nucteosides Nucleotides 1999, 18, 1119.
9. (e) Parkanyi, C.; Boniface, C.; Aaron, J.-J.; Bulaceanu-MacNair, M.; Dakkouri, M. Collect. Czech. Chem. Commun. 2002, 67, 1109.
10. (f) Santhosh, C.; Mishra, P. C. Spectrochim. Acta 1993, 49A, 985.
11. (g) Stepanenko, T.; Lapinski, L.; Nowak, M. J.; Kwiatkowski, J. S.; Leszczynski, J. Spectrochim. Acta 2001, 57A. 375.
12. (h) Lapinski, L.; Nowak, M. J.; Kwiatkowski, J. S.; Leszczynski, J. J. Phys. Chem. A 1999, 103, 280.
13. (i) Szczepaniak, K.; Person, W. B.; Leszczynski, J.; Kwiatkowski, J. S. Adv. Biochem. 1995, 41, 300.
14. (a) Leszczynski, J. In Advances in Molecular Structure and Research; Hargittai, M., Hargittai, I. Eds.; JAI Press Inc.: Stamford, CT, 2000; Vol. 6.
15. (b) Zhanpeisov, N. U.; Cox, W. W.; Leszczynski, J. J. Phys. Chem. A 1999. 103, 4564.
16. (c) Sponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. A 1997, 101, 9489.
17. (d) Stewart, M.; Leszczynski, J.; Rubin, Y.; Blagoi, Y. J. Phys. Chem. A 1997, 101, 4753.
18. (e) Leszczynski, J, J. Phys. Chem. 1993, 97, 3520.
19. (f) Alhambra, C.; Luque F. J.; Estelrich, J.; Orozco, M. J. Org. Chem. 1995, 60, 969.
20. (a) Rostkowska. H.; Szczepaniak, K.; Nowak, M. J.; Leszczynski, J.; KuBulat, K.; Person, K. B. J. Am. Chem. Soc. 1990, 112, 2147.
21. (b) Marino, T.; Russo, N.; Sicilia, E.; Toscano, M. Int. J. Quantum Chem. 2001, 82, 44.
22. Rao, T. S.; Durland, R. H.; Seth, D. M.; Myrick, M. A.; Bodepudi, V.; Revankar, G. Biochemistry 1995, 34, 765.
23. Sponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1997, 101, 9489.
24. (a) Pownall, H. J.; Schaffer, A. M.; Becker, R. S.; Mantulin, W. M. Photochem. Photobiol. 1978, 27, 625.
25. (b) Capitanio, D. A.; Pownall, H. J.; Huber, J. R. J. Photochem. 1974, 3, 225.
26. (a) Lipsett, M. N. J. Biol. Chem. 1965, 240, 3975.
27. (b) Yaniv, M.; Favre, A.; Barrell, B. G. Nature 1969, 223, 1331.
28. (c) Yaniv, M.; Favre, A.; Barrell, B. G. Nature 1969, 223, 1333.
29. (d) Yaniv, M.; Folk, W. R. J. Biol. Chem. 1975, 250, 3243.
30. Dzik, J. M.; Bretner, M.; Kulikowski, T.; Golos, B.; Jarmula, A.; Poznanski, J.; Rode, W.; Shugar, D. Biochim. Biophvs. Acta 1996, 1293, 1.
31. Wang, Z.; Rana, T. M. Biochemistry 1996, 35, 6491.
32. (a) Pownall, H. J.; Schaffer, A. M.; Becker, R. S.; Mantulin, W. M. Photochem. Photobiol. 1978, 27, 625.
33. (b) Psoda, A.; Kazimierczuk, Z.; Shugar, D. J. Am. Chem. Soc. 1974, 96, 6832.
34. (c) Leszczynski, J.; Sponer, J. J. Mol. Struct. (THEOCHEM) 1996, 388, 237.
35. (d) Winckelmann, I.; Larsen, E. H. Synthesis 1986, 1041.
36. (a) Tiekink, E. R. T. Z. Kristallogr. 1989, 187, 79.
37. (b) Hawkinson, S. W. Acta Crystallogr. 1975, B31, 2153.
38. (c) Shefter, E.; Mautner, H. G. J. Am. Chem. Soc. 1967, 89, 1249.
39. Rubin, Y. V.; Morozov, Y.; Venkateswarlu, D.; Leszczynski, J. J. Phys. Chem. A 1998, 102, 2194.
40. Lamsabhi, M.; Alcami, M.; Mo, O.; Bouab, W.; Esseffar, M.; Abboud, J. L.-M.; Yanez, M. J. Phys. Chem. A 2000, 104, 5122.
41. Milder, S. J.; Kliger, D. S. J. Am. Chem. Soc. 1985, 707, 7365.
42. Igarashi-Yamamoto, N.; Tajiri, A.; Hatano, M.; Shibuya, S.; Ueda, T. Biochim. Biophys. Acta 1981, 656, 1.
43. Kokko, J. P.; Goldstein, J. H.; Mandell, L. J. Am. Chem. Sac. 1962, 84, 1042.
44. Salet, C.; Bensasson, R.; Favre, A. Photochem. Photobiol. 1983, 38, 521.
45. Taherian, M.-R.; Maki, A. H. Chem. Phys. 1981, 55, 85.
46. Shukla, M. K.; Leszczynski, J. J. Phys. Chem. A 2004, 108, 7241.
47. (a) Cancès, M. T.; Mennucci, B.; Tomasi, J. J. Chem. Phys. 1997, 707, 3032.
48. (b) Cossi, M.; Barone, V.; Mennucci, B.; Tomasi, J. Chem. Phys. Lett. 1998, 286, 253.
49. (c) Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43.
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Vom, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.03; Gaussian, Inc.: Pittsburgh, PA, 2003.
51. Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, J. MOLEKEL 4.3: Swiss Center for Scientific Computing: Manno, Switzerland, 2000; www.cscs.ch/molekel.
52. Brown, R. D.; Godfrey, P. D.; McNaughton, D.; Pierlot, A. P. J. Am. Chem. Soc. 1988, 110, 2329.
53. Kulakowska, I.; Geller, M.; Lesyng, B.; Wierzchowski, K. L. Biochim. Biophys. Acta 1974, 361, 119.
54. Schneider, W. C.; Halverstadt, I. F. J. Am. Chem. Soc. 1948, 70, 2626.
55. Faerber, P.; Saenger, W.; Scheit, K. H.; Suck, D. FEES Lett. 1970, 10, 41.
56. (a) Clark, L. B.; Peschel, G. G.; Tinoco, I., Jr. J. Phys. Chem. 1965, 69, 3615.
57. (b) Clark, L. B.; Tinoco, I. J. Am. Chem. Soc. 1965, 87, 11.
58. (c) Sprecher, C. A.; Johnson, W, C., Jr. Biopolymers 1977, 16, 2243.
59. (d) Callis, P. R. Anna. Rev. Phys. Chem. 1983, 34, 329.
60. (e) Shukla, M. K.; Leszczynski, J. In Computational Chemistry: Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 2003; Vol. 8, p 249.
61. (f) Novros, J. S.; Clark, L. B. J. Phys. Chem. 1986, 90, 5666.