Density functional study of intradimer proton transfers in hydrated adenine dimer ions, A2+(H2O)n (n = 0-2)

Journal of Physical Chemistry A

Volumn 112, Issue 38, 2008, Pages 9023-9030

  Park, Hye Sun ^a   Nam, Sang Hwan ^a   Song, Jae Kyu ^a   Park, Seung Min ^a   Ryu, Seol ^a  

^a Kyung Hee University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; HYDRATES; HYDRATION; OLIGOMERS; PROBABILITY DENSITY FUNCTION; PROTON TRANSFER;

B3LYP DENSITY FUNCTIONAL; BASIS SETS; DENSITY-FUNCTIONAL STUDIES; PHOTO FRAGMENTATION; PROTONATED;

DENSITY FUNCTIONAL THEORY;

ADENINE; PROTON; WATER;

ARTICLE; CHEMISTRY; DIMERIZATION; KINETICS; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS; VOLATILIZATION;

ADENINE; DIMERIZATION; KINETICS; PROTONS; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS; VOLATILIZATION; WATER;

EID: 53849099670     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801238b     Document Type: Article

References (44)

1. Callis, P. R. Annu. Rev. Phys. Chem. 1983, 34, 329.
2. Shukla, M. K.; Leszczynski, J. In Computational Chemistry: Reviews of Current Trends; Leszczynski, J. Ed.; World Scientific: River Edge, NJ, 2003; Vol. 8, pp 249-343.
3. Crespo-Hernández, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977.
4. Pecourt, J.-M. L.; Peon, J.; Kohler, B. J. Am. Chem. Soc. 2000, 122, 9348.
5. Pecourt, J.-M. L.; Peon, J.; Kohler, B. J. Am. Chem. Soc. 2001, 123, 10370.
6. Peon, J.; Zewail, A. H. Chem. Phys. Lett. 2001, 348, 255.
7. Kang, H.; Lee, K. T.; Jung, B.; Ko, Y. J.; Kim, S. K. J. Am. Chem. Soc. 2002, 124, 12958.
8. Plützer, C.; Hünig, I.; Kleinermanns, K. Phys. Chem. Chem. Phys. 2003, 5, 1158.
9. Kelly, R. E. A.; Lee, Y. J.; Kantorovich, L. N. J. Phys. Chem. B 2005, 109, 11933.
10. Amo-Ochoa, P.; Alexandre, S. S.; Pastor, C.; Zamora, F. J. Inorg. Biochem. 2005, 99, 2226.
11. Ritze, H.-H.; Lippert, H.; Samoylova, E.; Smith, V. R.; Hertel, I. V.; Radloff, W.; Schultz, T. J. Chem. Phys. 2005, 122, 224320.
12. Nam, S. H.; Park, H. S.; Ryu, S.; Song, J. K.; Park, S. M. Chem. Phys. Lett. 2008, 450, 236.
13. Perun, S.; Sobolewski, A. L.; Domcke, W. J. Am. Chan. Soc. 2005, 127, 6257.
14. Marian, C. M. J. Chem. Phys. 2005, 122, 104314.
15. Biancafort, L. J. Am. Chem. Soc. 2086, 128, 210.
16. Serrano-Andrés, L.; Merchán, M.; Borin, A. C. Proc. Natl. Acad. Sci.U.S.A. 2006, 103, 8691.
17. Cohen, B.; Hare, P. M.; Kohler, B. J. Am. Chem. Soc. 2003, 125, 13594.
18. Ullrich, S.; Schultz, T.; Zgierski, M. Z.; Stolow, A. J. Am. Chem. Soc. 2004, 126, 2262.
19. Samoylova, E.; Lippert, H.; Ullrich, S.; Hertel, I. V.; Radloff, W.; Schultz, T. J. Am. Chem. Soc. 2005, 127, 1782.
20. Satzger, H.; Townsend, D.; Zgierski, M. Z.; Patchkovskii, S.; Ullrich, S.; Stolow, A. Proc. Nat. Acad. Sci.U.S.A. 2006, 103, 10196.
21. Löwdin, P. D. Adv. Quantum Chem. 1965, 2, 213.
22. Nelson, C. C.; McCloskey, J. A. J. Am. Chem. Soc. 1992, 114, 3661.
23. Marian, C.; Nolting, D.; Weinkauf, R. Phys. Chem. Chem. Phys. 2005, 7, 3306.
24. Tureèek, F.; Chen, X. J. Am. Soc. Mass. Spectrom 2005, 16, 1713.
25. Hünig, I.; Plützer. C.; Seefeld, K. A.; Löwenichv, D.; Nispel, M.; Kleinennanns, K. Chem. Phys. Chem. 2004, 5, 1427.
26. Schinke, R. Photodissociation Dynamics, Cambridge Monographs on Atomic, Molecular, and Chemical Physics; Cambridge University Press; London, 1995.
27. Marx, D.; Hutter, J. Ab Initio Molecular Dynamics; Theory and Implementation, in Modern Methods and Algorithms of Quantum Chemistry; Preceedings, 2nd ed.; NIC Series 3; John von Newmann Institute for Computing: Julich, Switzerland, 2000; pp 301-449.
28. Langer, H.; Doltsinis, N. L. Phys. Chem. Chem. Phys. 2003, 5, 4516.
29. Nam, S. H.; Park, H. S.; Song, J. K.; Park, S. M. J. Phys. Chem. A 2007, 111, 3480.
30. Nam, S. H.; Park, H. S.; Ryu, S.; Song, J. K.; Park, S. M. In preparation.
31. Frisch, M. J.; Trucks, G. W.; Schlegal, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, 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.; Ayala, P. Y.; Morokuma, K.; Von, 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.; Ragbavachari, 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.; Kent, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen,W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Replogle, E. S.; Ponte, J. A. Gaussian 03, rev. C.02; Gaussian, Inc.: Pittsburgh, PA, 2003.
32. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO version 3.1.
33. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
34. Carles, S.; Lecomte, C. F.; Schermann, J. P.; Desfrançois, C. J. Phys. Chem. A 2000, 104, 10662.
35. Sukhanov, O. S.; Shishkin, O. V.; Gorb, L.; Podoryan, Y.; Leszczynski, I. J. Phys. Chem. B 2003, 107, 2846.
36. Chandra, A. K.; Nguyen, M. T.; Uchimaru, T.; Zeegers-Huyskens, T. J. Phys. Chem. A 1999, 103, 8853.
37. Kim, H.-T. J. Mol. Struct. (THEOCHEM) 2004, 673, 121.
38. Jalbout, A. F.; Adamowicz, L. J. Phys. Chem. A 2001, 105, 1033.
39. Hanus, M.; Kabeláč, M.; Rejnek, J.; Ryjáček, F.; Hobza, P. J. Phys. Chem. B 2004, 108, 2087.
40. McConnell, T. L.; Wheaton, C. A.; Hunter, K. C.; Wetmore, S. D. J7. Phys. Chem. A 2005, 109, 6351.
41. Kim, S. K.; Lee, W.; Herschbach, D. R. J. Phys. Chem. 1996, 100, 7933.
42. The vertical experimental ionization energy was reported as 8.44 eV (Lin, J.; Yu, C.; Peng, S.; Akiyama, I.; Li, K.; Lee, L. K.; Lebraton, P. R. J. Am. Chem. Soc. 1980, 102, 4627),
43. while the previous B3LYP calculation with 6-31++G(d,p) (Close, D. M. J. Phys. Chem. 2004, 108, 10376) results in 8.26 eV, which is similar to 8.25 eV of the current work.
44. Zhanpeisov, N. U.; Leszczynski, J. J. Phys. Chem. A 1999, 103, 8317.