Effect of hydration on the lowest singlet ππ* excited-state geometry of guanine: A theoretical study

Journal of Physical Chemistry B

Volumn 109, Issue 36, 2005, Pages 17333-17339

  Shukla, M K ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GUANINE; HYDROGEN-BOND DONORS; POTENTIAL ENERGY SURFACES; VIBRATIONAL FREQUENCIES;

GEOMETRY; GROUND STATE; HYDRATION; HYDROGEN BONDS; OPTIMIZATION; POTENTIAL ENERGY;

PROTEINS;

GUANINE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; THEORETICAL MODEL;

GUANINE; HYDROGEN BONDING; MODELS, MOLECULAR; MODELS, THEORETICAL; WATER;

EID: 25444491781     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0520751     Document Type: Article

References (46)

1. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: New York, 1997.
2. Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253 (and references therein).
3. (a) Grabowski, S. J.; Leszczynski, J. In Current Trends in Computational Chemistry; Leszczynski, J., Ed.; World Scientific: Singapore (in press), 2005; Vol. 9.
4. (b) Wessel, J.; Lee, J. C.; Peris, E.; Yap, G. P. A.; Fortin, J. B.; Ricci, J. S.; Sini, G.; Albinati, A.; Koetzle, T. F.; Eisenstein, O.; Rheingold, A. L.; Crabtree, R. H. Angew. Chem., Int. Ed. Engl. 1995, 34, 2507.
5. Custelcean, R.; Jackson, J. E. Chem. Rev. 2001, 101, 1963.
6. (a) Kabelac, M.; Hobza, P. Chem.-Eur. J. 2001, 7, 2067.
7. (b) Kabelac, M.; Ryjacek, F.; Hobza, P. Phys. Chem. Chem. Phys. 2000, 2, 4906.
8. Sivanesan, D.; Sumathi, I.; Welsh, W. J. Chem. Phys. Lett. 2003, 367, 351.
9. (a) Leszczynski, J. In Advances in Molecular Structure and Research; Hargittai, M., Hargittai, I., Eds.; JAI Press Inc.: Stamford, CT, 2000; Vol. 6.
10. (b) Gorb, L.; Leszczynski, J. J. Am. Chem. Soc. 1998, 120, 5024.
11. Sponer, J.; Hobza, P.; Leszczynski, J. In Computational Chemistry. Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 2000; Vol. 5.
12. Trygubenko, S. A.; Bogdan, T. V.; Rueda, M.; Orozco, M.; Luque, F. J.; Sponer, J.; Slavicek, P.; Hobza, P. Phys. Chem. Chem. Phys. 2002, 4, 4192.
13. (e) Hanus, M.; Ryjacek, F.; Kabelac, M.; Kubar, T.; Bogdan, T. V.; Trygubenko, S. A.; Hobza, P. J. Am. Chem. Soc. 2003, 125, 7678.
14. (f) Leszczynski, J. Int. J. Quantum Chem. 1992, 19, 43.
15. (a) Crespo-Hernandez, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977.
16. (b) Ullrich, S.; Schultz, T.; Zgierskia, M. Z.; Stolow, A. Phys. Chem. Chem. Phys. 2004, 6, 2796
17. Lührs, D. C.; Viallon, J.; Fischer, I. Phys. Chem. Chem. Phys. 2001, 3, 1827.
18. Kang, H.; Jung, B.; Kim, S. K. J. Chem. Phys. 2003, 118, 6717.
19. (e) Sobolewski, A. L.; Domcke, W.; Dedonder-Lardeux, C.; Jouvet, C. Phys. Chem. Chem. Phys. 2002, 4, 1093.
20. (f) Perun, S.; Sobolewski, A. L.; Domcke, W. Chem. Phys. 2005, 313, 107.
21. (g) Blancafort, L.; Robb, M. A. J. Chem. Phys. A 2004, 108, 10609.
22. (h) Matsika, S. J. Phys. Chem. A 2004, 108, 7584.
23. (a) Pal, S. K.; Peon, J.; Zewail, A. H. Chem. Phys. Lett. 2002, 363, 57.
24. (b) Peon, J.; Zewail, A. H. Chem. Phys. Lett. 2001, 348, 255.
25. He, Y.; Wu, C.; Kong, W. J. Phys. Chem. A 2003, 107, 5145.
26. Nir, E.; Plützer, Ch.; Kleinermanns, K.; de Vries, M. Eur. Phys. J. D 2002, 20, 317.
27. (e) Abo-Riziq, A.; Grace, L.; Nir, E.; Kabelac, M.; Hobza, P.; de Vries, M. S. Proc. Natl. Acad. Sci. 2005, 102, 20.
28. (f) Canuel, C.; Mons, M.; Piuzzi, F.; Tardivel, B.; Dimicoli, I.; Elhanine, M. J. Chem. Phys. 2005, 122, 74316.
29. (a) Shukla, M. K.; Leszczynski, J. In Computational Chemistry: Reviews of Current Trends; Leszczynski, J., Ed.; World Scientific: Singapore, 2003; Vol. 8, p 249.
30. (b) Shukla, M. K.; Mishra, S. K.; Kumar, A.; Mishra, P. C. J. Comput. Chem. 2000, 21, 826.
31. Langer, H.; Doltsinis, N. L. J. Chem. Phys. 2003, 118, 5400.
32. (a) Chinsky, L.; Laigle, A.; Peticolas, L.; Turpin, P.-Y. J. Chem. Phys. 1982, 76, 1.
33. (b) Brady, B. B.; Peteanu, L. A.; Levy, D. H. Chem. Phys. Lett. 1988, 147, 538.
34. (a) Franklin, R. E.; Gosling, R. G. Acta Crystallogr. 1953, 6, 673.
35. (b) Poltev, V. I.; Teplukhin, A. V.; Malenkov, G. G. Int. J. Quantum Chem. 1992, 42, 1499.
36. Chahinian, M.; Seba, H. B.; Ancian, B. Chem. Phys. Lett. 1998, 285, 337.
37. Shukla, M. K.; Leszczynski, J. J. Phys. Chem. A 2002, 106, 8642.
38. Korter, T. M.; Pratt, D. W.; Kupper, J. J. Phys. Chem. A 1998, 102, 7211.
39. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135.
40. 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.; Klene, 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.; Voth, 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.
41. Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, J. MOLEKEL 4.3; Swiss Center for Scientific Computing: Manno, Switzerland, 2000. www.cscs.ch/molekel.
42. (a) Shishkin, O. V.; Gorb, L.; Hobza, P.; Leszczynski, J. Int. J. Quantum Chem. 2000, 80, 1116.
43. (b) Shishkin, O. V.; Gorb, L.; Leszczynski, J. Chem. Phys. Lett. 2000, 330, 603.
44. Shishkin, O. V.; Gorb, L.; Luzanov, A. V.; Elstner, M.; Suhai, S.; Leszczynski, J. J. Mol. Struct. - Theochem 2003, 625, 295.
45. (a) Zwier, T. S. J. Phys. Chem. A 2001, 105, 8827.
46. (b) Scheiner; S. Hydrogen Bonding: A Theoretical Perspective; Oxford University Press: New York, 1997.