Molecular structure and hydrogen bonding in polyhydrated complexes of adenine: A DFT study

Journal of Physical Chemistry B

Volumn 107, Issue 12, 2003, Pages 2846-2852

  Sukhanov, Oleg S ^a   Shishkin, Oleg V ^a,b   Gorb, Leonid ^b   Podolyan, Yeugen ^b   Leszczynski, Jerzy ^b  

^a INSTITUTE FOR SINGLE CRYSTALS   (Ukraine)

^b JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; COMPLEXATION; HYDRATION; HYDROGEN BONDS; MOLECULAR STRUCTURE; MOLECULES; NITROGEN; PROBABILITY DENSITY FUNCTION; WATER;

ADENINE; AMINO GROUP; POLYHYDRATED COMPLEXES; PURINE;

ORGANIC COMPOUNDS;

EID: 0038054908     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026487a     Document Type: Article

References (59)

1. Wolf, B.; Hanlon, S. Biochemistry 1975, 14, 1661.
2. Hearst, J. Bipolymers 1965, 3, 57.
3. Falk, M.; Hartman, K. A.; Lord, R. C. J. Am. Chem. Soc. 1962, 84, 3843.
4. Falk, M.; Poole, A. G.; Goymour, C. G. Can. J. Chem. 1970, 48, 1536.
5. Brandes, R.; Rupprecht, A.; Kearns, D. R. J. Biophys. (Tokyo) 1989, 56, 683.
6. Saenger, W. Principles of Nucleic Acid Structure; Springer-Verlag: New York, 1988.
7. Poltev, V. I.; Teplukhin, A. V.; Malenkov, G. G. Int. J. Quantum Chem. 1992, 42, 1499.
8. Kennard, O.; Hunter, W. N. Angew. Chem., Int. Ed. Engl. 1991, 30, 1254.
9. Sagarik, K.; Corongin, G.; Clementi, E. J. Mol. Struct. 1991, 235, 355.
10. Miskiewicz, K.; Osman, R.; Weinstein, H. J. Am. Chem. Soc. 1993, 115, 1527.
11. Cramer, C. J.; Truhlar, J. Chem. Rev. 1999, 99, 2116.
12. Orozco, M.; Cubero, E.; Barril, X.; Colominas, C.; Luque, F. J. In Computational Molecular Biology; Leszczynski, J., Ed.; Elsevier: Amsterdam, 1999; p 119.
13. Gorb, L.; Leszczynski, J. In Computational Molecular Biology; Leszczynski, J., Ed.; Elsevier: Amsterdam, 1999; p 167.
14. Li, J.; Cramer, C. J.; Truhlar, D. G. Biophys. Chem. 1999, 78, 147.
15. Broo, A.; Holmen, A. J. Phys. Chem. A 1997, 101, 3589.
16. van Mouric, T.; Price, S. L.; Clary, D. C. J. Phys. Chem. A 1999, 103, 1611.
17. Aleman, C. Chem. Phys. Lett. 1999, 302, 461.
18. Aleman, C. Chem. Phys. 1999, 244, 151.
19. Gorb, L.; Leszczynski, J. Int. J. Quantum. Chem. 1998, 70, 855.
20. Gorb, L.; Leszczynski, J. Int. J. Quantum. Chem. 1997, 65, 759.
21. Gorb, L.; Leszczynski, J. J. Am. Chem. Soc. 1998, 112, 5024.
22. Chandra, A. K.; Nguyen, M. T.; Uchimaru, T.; Zeegers-Huyskens, T. J. Phys. Chem. A 1999, 103, 8853.
23. Gu, J.; Leszczynski, J. J. Phys. Chem. A 1999, 103, 2744.
24. Zhanpeisov, N. U.; Sponer, J.; Leszczynski, J. J. Phys. Chem. A 1998, 102, 10374.
25. Zhanpeisov, N. U.; Leszczyski, J. J. Phys. Chem. A 1998, 102, 6167.
26. Shishkin, O. V.; Gorb, L.; Leszczyski, J. Int. J. Mol. Sci. 2000, 1, 17.
27. Shishkin, O. V.; Gorb, L.; Leszczynski, J. J. Phys. Chem. A 2000, 104, 5357.
28. Pullman, A. In Quantum Theory of Chemical Reactions; Daudel, R., Ed.; Reidel: Amsterdam, 1980.
29. Pullman, A. In The New Progress of Quantum Chemistry; Pullman, B., Parr, R., Eds.; Reidel: Amsterdam, 1976; p 149.
30. Simkin, B. Ya.; Sheyhet, I. I. Quantum-Chemical and Statistical Theory of Solutions: Computational Methods and Their Application; Khimiya: Moskow, 1989 (in Russian).
31. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
32. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
33. Mienlich, B.; Savin, A.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
34. Tuma, C.; Boese, A. D.; Andy, N. C. Phys. Chem. Chem. Phys. 1999, 1, 3939.
35. Hall, R. J.; Hillier, I. H.; Vincent, M. A. Chem. Phys. Lett. 2000, 320, 139.
36. Bader, R. W. F. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
37. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
38. Meumier, A.; Levy, B.; Berthier, G. Theor. Chim. Acta 1973, 29, 49.
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
40. Cleland, W. W.; Kreevoy, M. M. Science (Washington, D.C.) 1994, 264, 1887.
41. Addalsteinsson, H.; Maulitz, A. H.; Bruice, T. C. J. Am. Chem. Soc. 1996, 118, 7689.
42. Cubero, E.; Orozco, M.; Hobza, P.; Luque, F. J. J. Phys. Chem. A 1999, 103, 6394.
43. Koch, U.; Popelier, P. L. A. J. Phys. Chem. 1995, 99, 9747.
44. Bludsky, O.; Sponer, J.; Leszcznyski, J.; Spirko, V.; Hobza, P. J. Chem. Phys. 1996, 105, 11042.
45. Sponer, J.; Hobza, P. Int. J. Quantum Chem. 1996, 57, 959.
46. Shishkin, O. V.; Gorb, L.; Leszczynski, J. Chem. Phys. Lett. 2000, 330, 603.
47. Shishkin, O. V.; Gorb, L.; Hobza, P.; Leszczysnki, J. Int. J. Quantum Chem. 2000, 80, 1116.
48. Luisi, B.; Orozco, M.; Sponer, J.; Luque, F. J.; Shakked, Z. J. Mol. Biol. 1998, 279, 1123.
49. Shishkin, O. V.; Kolos, N. N.; Orlov, V. D. Kristallografiya 1997, 42, 293.
50. Hueso-Urena, F.; Moreno-Carretero, M. N.; Low, J. N.; Masterton, A. G. J. Mol. Struct. 1997, 435, 133.
51. Spoerel, U.; Stuhl, W. J. Mol. Spectrosc. 1998, 190, 278.
52. Shishkin, O. V.; Sukhanov, O. S.; Gorb, L.; Leszczynski, J. Phys. Chem. Chem. Phys. 2002, 4, 5359.
53. Shishkin, O. V.; Sukhanov, O. S.; Leszczynski, J. J. Phys. Chem. A 2002, 106, 7828.
54. Tamres, M. J. Am. Chem. Soc. 1952, 74, 3372.
55. Nishio, M.; Hirota, M.; Umezawa, Y. The CH/π Interaction; Wiley-VCH: New York, 1998.
56. Steiner, T. Chem. Commun. 1995, 95.
57. Laxmi Madhavi, N. N.; Katz, A. K.; Carrell, H. L.; Nangia, A.; Desiraju, G. R. Chem. Commun. 1997, 1953.
58. Janda, K. C.; Hemminger, J. C.; Winn, J. S.; Novick, S. E.; Harris, S. J.; Klemperer, W. J. J. Chem. Phys. 1975, 63, 1419.
59. Mons, M.: Robertson, E. G.; Simons, J. P. J. Phys. Chem. A 2000, 104, 1430.