Does stacking restrain the photodynamics of individual nucleobases-

Journal of the American Chemical Society

Volumn 132, Issue 24, 2010, Pages 8261-8263

  Nachtigallová, Dana ^a   Zelený, Tomáš ^a,b   Ruckenbauer, Matthias ^c   Müller, Thomas ^d   Barbatti, Mario ^c,e   Hobza, Pavel ^a,b   Lischka, Hans ^a,c  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b PALACKÝ UNIVERSITY   (Czech Republic)

^c UNIVERSITY OF VIENNA   (Austria)

^d FORSCHUNGSZENTRUM JÜLICH   (Germany)

^e MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; NUCLEIC ACIDS;

DNA STRANDS; INTERNAL CONVERSIONS; NON-ADIABATIC; NUCLEOBASES; RELAXATION MECHANISM; RING-PUCKERING; SPATIAL RESTRICTIONS; SURFACE HOPPING;

HYDROGEN BONDS;

4 AMINOPYRIMIDINE; ADENINE; NUCLEIC ACID BASE; PYRIMIDINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DNA STRAND; EMBEDDING; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; NUCLEIC ACID STRUCTURE; OSCILLATOR; PHOTODYNAMICS; QUANTUM MECHANICS; SIMULATION; SURFACE PROPERTY;

EID: 77953625085     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja1029705     Document Type: Article

References (47)

1. Ullrich, S., Schultz, T., Zgierski, M. Z., and Stollow, A. Phys. Chem. Chem. Phys. 2004, 6, 2796
2. Kang, H., Lee, K. T., Jung, B., Ko, Y. J., and Kim, S. K. J. Am. Chem. Soc. 2002, 124, 12958
3. Crespo-Hernandez, C. E., Cohen, B., Hare, P. M., and Kohler, B. Chem. Rev. 2004, 104, 1977
4. Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., and Elhanine, M. J. Chem. Phys. 2005, 122, 074316
5. Merchan, M., Gonzalez-Luque, R., Climent, T., Serrano-Andres, L., Rodriuguez, E., Reguero, M., and Pelaez, D. J. Phys. Chem. B 2006, 110, 26471
6. Marian, C. M. J. Chem. Phys. 2005, 122, 104314
7. Perun, S., Sobolewski, A. L., and Domcke, W. J. Phys. Chem. A 2006, 110, 13238
8. Matsika, S. J. Phys. Chem. A. 2004, 108, 7584
9. Barbatti, M. and Lischka, H. J. Am. Chem. Soc. 2008, 130, 6831
10. Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Stolow, A., and Martinez, T. J. J. Phys. Chem. A 2007, 111, 8500
11. Asturiol, D., Lasorne, B., Robb, M. A., and Blancafort, L. J. Phys. Chem. A 2009, 113, 10211
12. Lan, Z. G., Fabiano, E., and Thiel, W. J. Phys. Chem. B 2009, 113, 3548
13. Markovitsi, D., Onidas, D., Gustavsson, T., Talbot, F., and Lazzarotto, E. J. Am. Chem. Soc. 2005, 127, 17130
14. Crespo-Hernandez, C. E., Cohen, B., and Kohler, B. Nature 2005, 436, 1141
15. Crespo-Hernandez, C. E. and Kohler, B. J. Phys. Chem. B 2004, 108, 11182
16. Santoro, F., Barone, V., and Improta, R. J. Am. Chem. Soc. 2009, 131, 15232
17. Lange, A. W. and Herbert, J. M. J. Am. Chem. Soc. 2009, 131, 3913
18. Roca-Sanjuan, D., Olaso-Gonzalez, G., Gonzalez-Ramirez, I., Serrano-Andres, L., and Merchan, M. J. Am. Chem. Soc. 2008, 130, 10768
19. Groenhof, G., Schafer, L. V., Boggio-Pasqua, M., Goette, M., Grubmuller, H., and Robb, M. A. J. Am. Chem. Soc. 2007, 129, 6812
20. Tonzani, S. and Schatz, G. C. J. Am. Chem. Soc. 2008, 130, 7607
21. Bittner, E. R. J. Photochem. Photobiol., A 2007, 190, 328
22. Barbatti, M., Granucci, G., Lischka, H., Ruckenbauer, M., and Persico, M. NEWTON-X: a package for Newtonian dynamics close to the crossing seam, 0.14b; 2007, www.univie.ac.at/newtonx.
23. Ruckenbauer, M., Barbatti, M., Muller, T., and Lischka, H. J. Phys. Chem. B, doi 10.1021/jp103101t.
24. Barbatti, M., Granucci, G., Persico, M., Ruckenbauer, M., Vazdar, M., Eckert-Maksic, M., and Lischka, H. J. Photochem. Photobiol., A 2007, 190, 228
25. Barbatti, M. and Lischka, H. J. Phys. Chem. A 2007, 111, 2852
26. Barbatti, M., Ruckenbauer, M., Szymczak, J. J., Aquino, A. J. A., and Lischka, H. Phys. Chem. Chem. Phys. 2008, 10, 482
27. Nachtigallova, D., Barbatti, M., Szymczak, J. J., and Lischka, H. Chem. Phys. Lett., submitted.
28. Goodsell, D. S., Grzeskowiak, K., and Dickerson, R. E. Biochemistry 1995, 34, 1022
29. Hariharan, P. C. and Pople, J. A. Theor. Chim. Acta 1973, 28, 213
30. Hehre, W. J., Ditchfield, R., and Pople, J. A. J. Chem. Phys. 1972, 56, 2257
31. Shepard, R. In Modern Electronic Structure Theory, Part I; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; p 345.
32. Shepard, R., Lischka, H., Szalay, P. G., Kovar, T., and Ernzerhof, M. J. Chem. Phys. 1992, 96, 2085
33. Lischka, H., Dallos, M., Szalay, P. G., Yarkony, D. R., and Shepard, R. J. Chem. Phys. 2004, 120, 7322
34. Dallos, M., Lischka, H., Shepard, R., Yarkony, D. R., and Szalay, P. G. J. Chem. Phys. 2004, 120, 7330
35. Lischka, H., Shepard, R., Pitzer, R. M., Shavitt, I., Dallos, M., Muller, T., Szalay, P. G., Seth, M., Kedziora, G. S., Yabushita, S., and Zhang, Z. Y. Phys. Chem. Chem. Phys. 2001, 3, 664
36. Lischka, H., Shepard, R., Brown, F. B., and Shavitt, I. Int. J. Quantum Chem. 1981, 15, 91
37. Lischka, H. et al. COLUMBUS, an ab initio electronic structure program, release 5.9.1: 2006, www.univie.ac.at/columbus.
38. Wang, J., Cieplak, P., and Kollman, P. A. J. Comput. Chem. 2000, 21, 1049
39. Breneman, C. M. and Wiberg, K. B. J. Comput. Chem. 1990, 11, 361
40. Frisch, M. J. T. et al. Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
41. Jorgensen, W. L., Maxwell, D. S., and Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225
42. Jorgensen, W. L. and Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657
43. Tully, J. C. J. Chem. Phys. 1990, 93, 1061
44. Barbatti, M., Aquino, A. J. A., and Lischka, H. Phys. Chem. Chem. Phys. 2010, 12, 4959
45. Szymczak, J. J., Barbatti, M., Hoo, J. T. S., Adkins, J. A., Windus, T. L., Nachtigallova, D., and Lischka, H. J. Phys. Chem. A. 2009, 113, 12686
46. Cremer, D. and Pople, J. A. J. Am. Chem. Soc. 1975, 97, 1354
47. Boeyens, J. C. A. J. Chem. Crystallogr. 1978, 8, 317