Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case

Journal of Physical Chemistry A

Volumn 113, Issue 52, 2009, Pages 15346-15354

  Improta, Roberto ^a   Santoro, Fabrizio ^b   Barone, Vincenzo ^d   Lami, Alessandro ^c  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b CNR   (Italy)

^c AREA DELLA RICERCA   (Italy)

^d SCUOLA NORMALE SUPERIORE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; CHARGE-TRANSFER EXCITED STATE; DFT LEVELS; ELECTRONIC HAMILTONIAN; EXCITONIC STATE; NUCLEAR COORDINATES; NUCLEOBASES; ORBITALS; POLYNUCLEOTIDES; QUANTUM DYNAMICAL CALCULATIONS; STRUCTURAL CHANGE; TIME-DEPENDENT HARTREE METHOD;

EXCITED STATES; NUCLEIC ACIDS;

HAMILTONIANS;

ADENINE; POLYNUCLEOTIDE; SINGLE STRANDED DNA; WATER;

ARTICLE; CHEMISTRY; DIMERIZATION; ELECTRON; ELECTRON TRANSPORT; QUANTUM THEORY; SOLUTION AND SOLUBILITY; TIME; VIBRATION;

ADENINE; DIMERIZATION; DNA, SINGLE-STRANDED; ELECTRON TRANSPORT; ELECTRONS; POLYNUCLEOTIDES; QUANTUM THEORY; SOLUTIONS; TIME FACTORS; VIBRATION; WATER;

EID: 73949102640     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906278t     Document Type: Article

References (59)

1. Crespo-Hernández, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977-2019.
2. Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; Crespo-Hernadez, C. E.; Kohler, B. Annu. Rev. Phys. Chem. 2009, 60, 13-41.
3. Schreier, W. J.; Schrader, T. E.; Koller, F. O.; Gilch, P.; Crespo-Hernández, C. E.; Swaminathan, V. N.; Carell, T.; Zinth, W.; Kohler, B. Science 2007, 315, 625.
4. Schreier, W. J.; Kubon, J.; Regner, N.; Haiser, K.; Tobias, E.; Schrader, T. E.; Zinth, W.; Clivio, P.; Gilch, P J. Am. Chem. Soc. 2009, 131, 5038.
5. Crespo-Hernàndez, C. E.; Cohen, B.; Kohler, B. Nature 2005, 436, 1141.
6. Markovitsi, D.; Talbot, F.; Gustavsson, T.; Onidas, D.; Lazzarotto, E.; Marguet, S. Nature 2006, 441, E7.
7. Markovitsi, D.; Onidas, D.; Gustavsson, T.; Talbot, F.; Lazzarotto, E. J. Am. Chem. Soc. 2005, 127, 17130-17131.
8. Onidas, D.; Gustavsson, T.; Lazzarotto, E.; Markovitsi, D. J. Phys. Chem. B 2007, 111, 9644-9650.
9. Schwalb, N.; Temps, F. N. Science 2008, 322, 243.
10. Samoylova, E.; Radloff, W.; Hertel, I. V.; Sobolewski, A. L.; Domcke, W. Science 2004, 306, 1765-1768.
11. Buchvarov, I.; Wang, Q.; Raytchev, M.; Trifonov, A.; Fiebig, T. Proc. Natl. Acad. Sci. USA. 2007, 104, 4794-4797.
12. Tonzani, S.; Schatz, G. C. J. Am. Chem. Soc. 2008, 130, 7607-7612.
13. Takaya, T.; Su, C.; de La Harpe, K.; Crespo-Hernández, C. E.; Kohler, B. Proc. Natl. Acad. Sci. USA. 2008, 105, 10285-10290.
14. Kwok, W.-M.; Ma, C.; Phillips, D. L. J. Am. Chem. Soc. 2006, 128, 11894-11905.
15. (a) Serrano-Andres, L.; Merchan, M.; Borin, A. C. Proc. Nat. Acad Sci. 2006, 103, 8691-8696.
16. (b) Serrano-Andres, L.; Merchan, M.; Borin, A. C. Chem-Eur. J. 2006, 12, 6559.
17. (c) Marian, C. M. J. Chem. Phys. 2005, 122, 104314.
18. Karunakaran, V.; Kleinermanns, K.; Improta, R.; Kovalenko, S. A. J. Am. Chem. Soc. 2009, 131, 5839-5850.
19. Mercier, Y.; Santoro, F.; Reguero, M. Improta, R. J. Phys. Chem. B 2008, 112, 10769-10772.
20. Improta, R.; Barone, V. Theor. Chem. Acc. 2008, 120, 491-497.
21. Improta, R.; Barone, V. J. Am Chem Soc. 2004, 126, 14320-14321.
22. Gustavsson, T.; Banyasz, A.; Lazzarotto, E.; Markovitsi, D.; Scalmani, G.; Frisch, M. J.; Barone, V.; Improta, R. J. Am. Chem. Soc. 2006, 128, 607-619.
23. Santoro, F.; Barone, V.; Gustavsson, T.; Improta, R. J. Am. Chem. Soc. 2006, 128, 16312-16322.
24. Gustavsson, T.; Sarkar, N.; Lazzarotto, E.; Markovitsi, D.; Barone, V.; Improta, R. J. Phys. Chem. B 2006, 110, 12843-12847.
25. Santoro, F.; Barone, V.; Improta, R. Proc. Nat. Acad. Sci. U.S.A. 2007, 104, 9931-9936.
26. Improta, R. Phys. Chem. Chem. Phys. 2008, 10, 2656-2664.
27. (a) Santoro, F.; Barone, V.; Improta, R. ChemPhysChem 2008, 9, 2531-2537.
28. (b) Santoro, F.; Barone, V.; Improta, R. J. Am. Chem. Soc., in press.
29. Lange, A. W.; Rohrdanz, M. A.; Herbert, J. M. J. Phys. Chem. B 2008, 112, 6304.
30. Lange, A. W.; Herbert, J. M. J. Am. Chem. Soc. 2009, 131, 3913-3922.
31. Olaso-Gonzalez, G.; Merchan, M.; Serrano-Andres, L. J. Am. Chem. Soc. 2009, 131, 4368-4377.
32. Eisinger, J.; Guéron, M.; Shulman, R. G.; Yamane, T. Proc. Natl. Acad. Sci. U.S.A. 1966, 55, 1015-1020.
33. Bittner, E. R. J. Chem. Phys. 2006, 125, 094909.
34. Bittner, E. R. J. Photochem. Photobiol. A 2007, 190, 328-334.
35. Tamura, H.; Bittner, E. R.; Burghardt, I. J. Chem. Phys. 2007, 127, 034706.
36. Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009.
37. Burke, K.; Werschnik, J.; Gross, E. K. U. J. Chem. Phys. 2005, 123, 62206.
38. (a) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6170.
39. (b) Ernzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029-5036.
40. (c) Adamo, C.; Scuseria, G. E.; Barone, V. J. Chem. Phys. 1999, 111, 2889-2899.
41. (a) Scalmani, G.; Frisch, M. J.; Mennucci, B.; Tomasi, J.; Cammi, R.; Barone, V. J. Chem. Phys. 2006, 124, 094107.
42. (b) Cossi, M.; Barone, V. J. Chem. Phys. 2001, 115, 4708-4717.
43. Barone, V.; Improta, R.; Rega, N. Acc. Chem. Res. 2008, 41, 605-616.
44. (a) Improta, R.; Barone, V.; Santoro, F. Angew Chem., Int. Ed. 2007, 46, 405-408.
45. (b) Improta, R.; Barone, V.; Santoro, F. J. Phys. Chem. B. 2007, 111, 14080-14082.
46. (a) Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51-55.
47. (b) Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425.
48. (a) Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157-167.
49. (b) Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 364.
50. Vydrav, O. A.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 234109.
51. Improta, R.; Scalmani, G.; Frisch, M.; Barone, V. J. Chem. Phys. 2007, 127, 074504.
52. Improta, R.; Barone, V.; Scalmani, G.; Frisch, M. J. J. Chem. Phys. 2006, 125, 054103.
53. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
54. Frisch, M. J. In Gaussian03 Development Version, revision F.02; Gaussian, Inc.: Wallingford, CT, 2007.
55. (a) Santoro, F.; Improta, R.; Barone, V. Theor. Chem. Acc. 2009, in press.
56. (b) Improta, R.; Barone, V.; Lami, A.; Santoro, F. J. Phys. Chem. A 2009, DOI: 10.1021/jp906524p.
57. Meyer, H.-D.; Manthe, U.; Cederbaum, L. S. Chem. Phys. Lett. 1990, 171, 97.
58. Manthe, U.; Meyer, H.-D.; Cederbaum, L. S. J. Chem. Phys. 1992, 97, 3193.
59. Beck, M. H.; Jäckle, A.; Worth, G. A.; Meyer, H.-D. Phys. Rep. 2000, 324, 1.