Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile

Journal of Physical Chemistry B

Volumn 113, Issue 43, 2009, Pages 14491-14503

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

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b SCUOLA NORMALE SUPERIORE   (Italy)

^c AREA DELLA RICERCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; DENSITY FUNCTIONAL THEORY; EXPERIMENTS; LASER EXCITATION; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM THEORY; SOLVENTS; VIBRATIONS (MECHANICAL);

AQUEOUS SOLUTIONS; DECAY CHANNELS; DECAY DYNAMICS; DEGREES OF FREEDOM; DINGER EQUATION; DYNAMICAL CALCULATIONS; EXPERIMENTAL EVIDENCE; PHOTOEXCITED URACIL; PICOSECONDS; POLAR SOLVENTS; POPULATION TRANSFER; QUANTUM DYNAMICS; QUANTUM MECHANICAL; SOLVENT EFFECTS; THEORETICAL SIMULATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT; ULTRA-FAST;

DECAY (ORGANIC);

EID: 70350412453     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906524p     Document Type: Article

References (107)

1. (a) Crespo-Hernandez, C. E.; Cohen, B.; Hare, P. M.; Kohler, B. Chem. Rev. 2004, 104, 1977-2020.
2. (b) Middleton, C. T.; de La Harpe, K.; Su, C.; Law, Y. K.; Crespo-Hemndez, C. E.; Kohler, B. Annu. Rev. Phys. Chem. 2009, 60, 217-239.
3. Crespo-Hernandez, C E.; Cohen, B.; Kohler, B. Nature 2005, 436, 1141-1144; 2006, 44T, E8.
4. Markovitsi, D.; Talbot, F.; Gustavsson, T.; Onidas, D.; Lazzarotto, E.; Marguet, S. Nature 2006, 441, E7.
5. (a) Nordlund, T. M. Photochem. Photobiol. 2007, 83, 625-636.
6. (b) Bittner, E. R. J. Chem. Phys. 2006, 125, 094909.
7. (c) Bittner, E. R. Nat. Phys. 2006, 2, 591-592.
8. Domcke, W.; Stock, G. Adv. Chem. Phys. 1997, 100, 1.
9. Hare, P. M.; Crespo-Hernandez, C.; Kohler, B. Proc. Natl. Acad. Sci. USA. 2007, 104, 435.
10. Hare, P. M.; Crespo-Hernandez, C. E.; Kohler, B. J. Phys. Chem. B 2006, 110, 18641-18650.
11. Busker, M.; Nispel, M.; Haber, T.; Kleinermanns, K.; Etinski, M.; Fleig, T. ChemPhysChem 2008, 9, 1570-1577.
12. Lorentzon, J.; Fulscher, M. P.; Roos, B. O. J. Am. Chem. Soc. 1995, 117, 9265.
13. Matsika, S. J. Phys. Chem. A 2004, 108, 7584.
14. Perun, S.; Sobolewski, A. L.; Domcke, W. J. Phys. Chem. A 2006, 110, 13238.
15. (a) Merchán, M.; Gonzalez-Luque, R.; Climent, T.; Serrano-Andrés, L.; Rodriguez, E.; Reguero, M.; Pelaez, D. J. Phys. Chem. B 2006, 110, 26471.
16. (b) Climent, T.; González-Luque, R.; Merchń, M.; Serrano-Andrés, L. Chem. Phys. Lett. 2007, 441, 327-331.
17. Gustavsson, T.; Sarkar, N.; Lazzarotto, E.; Markovitsi, D.; Barone, V.; Improta, R. J. Phys. Chem. B 2006, 110, 12843-12847.
18. 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.
19. Santoro, F.; Barone, V.; Gustavsson, T.; Improta, R. J. Am. Chem. Soc. 2006, 128, 16312.
20. (a) Hudock, H. R.; Levine, B. G.; Thompson, A. L.; Satzger, H.; Townsend, D.; Gador, N.; Ullrich, S.; Stolow, A.; Martinez, T. J. J. Phys. Chem. A 2007, 111, 8500-8508.
21. (b) Hudock, H. R.; Martinez, T. J. ChemPhysChem 2008, 9, 2486.
22. (a) Ismail, N.; Blancafort, L.; Olivucci, M.; Kohler, B.; Robb, M. A. J. Am. Chem. Soc. 2002, 124, 6818.
23. (b) Merchán, M.; Serrano-Andrés, L.; Robb, M. A.; Blancafort, L. J. Am. Chem. Soc. 2005, 127, 1820-1825.
24. Zgierski, M. Z.; Patchkovskii, S.; Fujiwara, T.; Lim, E. C J. Phys. Chem. A 2005, 109, 9384.
25. Zechmann, G.; Barbatti, M. J. Phys. Chem. A 2008, 112, 8273-8279.
26. Epifanovsky, E.; Kowalski, K.; Fan, P.-D.; Valiev, M.; Matsika, S.; Krylov, A. I. J. Phys. Chem. A 2008, 112, 9983-9992.
27. (a) Yoshikawa, A.; Matsika, S. Chem. Phys. 2008, 347, 393-404.
28. (b) Ludwig, V.; Coutinho, K.; Canuto, S. Phys. Chem. Chem. Phys. 2007, 9, 4907-4912.
29. (c) Zazza, C.; Amadei, A.; Sanna, N.; Grandi, A.; Chillemi, G.; Di Nola, A.; D'Abramo, M.; Aschi, M. Phys. Chem. Chem. Phys. 2006, 8, 1385-1393.
30. Gustavsson, T.; Sarkar, N.; Banyasz, A.; .Markovitsi, D.; Improta, R. Photochem. Photobiol. 2007, 83, 595.
31. Gustavsson, T.; Banyasz, A.; Sarkar, N.; Markovitsi, D.; Improta, R. Chem. Phys. 2008, 350, 186-192.
32. Gustavsson, T.; Sarkar, N.; Lazzarotto, E.; Markovitsi, D.; Improta, R. Chem. Phys. Lett. 2006, 429, 551-557.
33. Improta, R.; Barone, V. J. Am. Chem. Soc. 2004, 126, 14320-14321.
34. Improta, R.; Barone, V. Theor. Chem. Acc. 2008, 120, 491-497.
35. Mercier, Y.; Santoro, F.; Reguero, M.; Improta, R. J. Phys. Chem. B 2008, 112, 10769-10772.
36. (a) Improta, R. Phys. Chem. Chem. Phys. 2008, 10, 2656-2664.
37. (b) Santoro, F.; Barone, V.; Improta, R. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 9931.
38. (a) Serrano-Andres, L.; Merchan, M.; Borin, A. C. Proc. Natl. Acad. Sci. 2006, 103, 8691-8696.
39. (b) Serrano-Andres, L.; Merchan, M.; Borin, A. C. Chem-Eur. J. 2006, 12, 6559.
40. Serrano-Andres, L.; Merchan, M.; Borin, A. C. J. Am. Chem. Soc. 2008, 130, 2473-2484.
41. Karunakaran, V.; Kleinermanns, K.; Improta, R.; Kovalenko, S. A. J. Am. Chem. Soc. 2009, 131, 5839.
42. Frutos, L.; M..; Andruniów, T.; Santoro, F.; Ferré, N.; Olivucci, M. Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 7764.
43. Sinicropi, A.; Martin, E.; Ryazantsev, M.; Helbing, J.; Briand, J.; Sharma, D.; Léonard, J.; Haacke, S.; Chergui, M.; Zanirato, V.; Fusi, S.; Santoro, F.; Basosi, R.; Ferré, N.; Olivucci, M. Proc. Natl. Acad. Sci. USA, 2008, 105, 17642.
44. Nieber, H.; Doltsinis, N. L. Chem. Phys. 2008, 347, 405-412.
45. (a) Barbatti, M.; Lischka, H. J. Phys. Chem. A 2007, 111, 2852.
46. (b) Barbatti, M.; Lischka, H. J. Am. Chem. Soc. 2008, 130, 6831.
47. (a) Fabiano, E.; Thiel, W. J. Phys. Chem. A 2008, 112, 6859.
48. (b) Lan, Z.; Fabiano, E.; Thiel, W. J. Phys. Chem. B 2009, 113, 3548.
49. (a) Villani, G. Chem. Phys. 2005, 316, 1.
50. (b) Villani, G. Chem. Phys. 2005, 324, 438.
51. (c) Villani, G. Chem. Phys. 2006, 325,389.
52. (d) Villani, G. Chem. Phys. 2007, 336, 143.
53. (e) Villani, G. J. Chem. Phys. 2008, 128, 114306.
54. Lan, Z.; Frutos, L. M.; Sobolewsky, A. L.; Domcke, W. Proc. Natl., Acad. Sci. U.S.A. 2008, 105, 12707.
55. (a) Olivucci, M; Lami, A; Santoro, F. Angew. Chem., Int. Ed. 2005, 44, 5118.
56. (b) Santoro, F.; Lami, A.; Olivucci, M. Theor. Chem. Acc. 2007, 117, 1061.
57. (c) Hahn, S.; Stock, G. J. Phys. Chem. B 2000, 104, 1146.
58. (a) Dreuw, A.; Head-Gordon, M. Chem. Rev. 2005, 105, 4009-4037.
59. (b) Burke, K.; Werschnik, J.; Gross, E. K. U. J. Chem. Phys. 2005, 123, 062206.
60. (a) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158-6170.
61. (b) Enzerhof, M.; Scuseria, G. E. J. Chem. Phys. 1999, 110, 5029.
62. (c) Adamo, C.; Scuseria, G. E.; Barone, V. J. Chem. Phys. 1999, 111, 2889-2899.
63. (a) Mieitus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
64. (b) Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
65. Coe, J. D.; Martinez, T. J. Mol. Phys. 2008, 106, 537-545.
66. Stock, G.; Domcke, W. In Conical Intersections, Electronic Structure, dynamics & spectroscopy; Domcke, W., Yarkony, D. R., Koppel, H., Eds.; World Scientific Publishing Co.: Singapore, 2004; Chapter 17, p 739.
67. Beck, H.; Jackie, A.; Worth, G. A.; Meyer, H.-D. Phys. Rep. 2000, 324, 1.
68. Koppel, H.; Domcke, W.; Cederbaum, L. In Conical Intersections, Electronic Structure, dynamics & spectroscopy; Domcke, W., Yarkony, D. R., Koppel, H., Eds.; World Scientific Publishing Co.: Singapore, 2004; Chapter 7, p 323.
69. Santoro, F.; Improta, R.; Barone, V. Tggor. Chem. Acc 2009, 123, 273.
70. Gindensperger, E.; Cederbaum, L. S. J. Chem. Phys. 2007, 127, 124107.
71. Yarasi, S.; Brost, P.; Loppnow, G. R. J. Phys. Chem. A 2007, 111, 5130-5135.
72. Billinghurst, B. E.; Yeung, R.; Loppnow, G. R. J. Phys. Chem. A 2006, 110, 6185-6191.
73. (a) Peticolas, W. R.; Rush, T., III. J. Comput. Chem. 1995, 16, 1262.
74. (b) Fodor, S. P. A.; Fava, R. P.; Hays, T. R.; Spiro, T. G. J. Am. Chem. Soc. 1985, 107, 1520.
75. Koppel, H. In Conical Intersections, Electronic Structure, dynamics & spectroscopy; Domcke, W., Yarkony, D. R., Koppel, H., Eds.; World Scientific Publishing Co.: Singapore, 2004; Chapter 4, p 175.
76. Woyvod, C.; Domcke, W.; Sobolewski, A. L.; Werner, H.-J. J. Chem. Phys. 1994, 100, 1400.
77. Raab, A.; Worth, G. A.; Meyer, H.-D.; Cederbaum, L. S. J. Chem. Phys. 1999, 110, 936.
78. Puzari, P.; Sarkar, B.; Adhikari, S. J. Chem. Phys. 2006, 125, 194316.
79. (a) Burghardt, I.; Hynes, J. T. J. Phys. Chem. A 2006, 110, 11411.
80. (b) Laage, D.; Burghardt, I.; Hynes, T. J. Nonequilibrium Solvation, and Conical Intersections. In Continuum Solvation Models in Chemical Physics: Theory and Application; Cammi, R., Mennucci, B., Eds.; Wiley-VCH: Weinheim, Germany, 2007.
81. (a) Levine, B. G.; Ko, C.; Quenneville, J.; Martinez, T. J. Mol. Phys. 2006, 2006, 1039-1051.
82. (b) Cordova, F.; Joubert Doriol, L.; Ipatov, A.; Casida, M. E.; Filippi, C.; Vela, A. J. Chem. Phys. 2007, 127, 164111.
83. (a) Tapavicza, E.; Tavernelli, I.; Rothlisberger, U. Phys. Rev. Lett. 2007, 98, 023001.
84. (b) Tapavicza, E.; Tavernelli, E.; Rothlisberger, U.; Filippi, C.; Casida, M. E. J. Chem. Phys. 2008, 129, 124108.
85. Werner, U.; Mitric, R.; Suzuki, T.; Bonacic-Koutecký, V. Chem. Phys. 2008, 349, 319-324.
86. (a) Barone, V.; Improta, R.; Rega, N. Acc. Chem. Res. 2008, 41, 605-616.
87. (b) Improta, R.; Barone, V.; Santoro, F. Angew. Chem., Int. Ed. 2007, 46, 405-408.
88. (c) Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, V. J. Chem. Phys. 2007, 126, 084509.
89. (d) Santoro, F.; Lami, A.; Improta, R.; Barone, V. J. Chem. Phys. 2007, 126, 184102.
90. Frisch, M. J.; Tracks, G. W.; Schlegel, H. B; et al. Gaussian Development Version, version F.02; Gaussian Inc.: Wallingford, CT, 2007.
91. Improta, R.; Barone, V. THEOCHEM, doi:10.1016/j.theochem.2009.02021.
92. (a) He, Y.; Wu, C.; Kong, W. J. Phys. Chem. A 2004, 108, 943.
93. (b) Chahinian, M.; Seba, H. B.; Ancian, B. Chem. Phys. Lett. 1998, 285, 337.
94. (c) Gaigeot, M. P.; Sprik, M. J. Phys. Chem. B 2004, 108, 7458.
95. Kosloff, R. In Dynamics of Molecules and Chemical Reactions; Wyatt, R. E., Zhang, J. Z. H., Eds.; Marcel Dekker, Inc.: New York, 1996.
96. Lanczos, C J. Res. Natl. Inst. Stan. 1950, 45, 225.
97. Ferretti, A.; Granucci, G.; Lami, A.; Persico, M.; Villani, G. J. Chem. Phys. 1996, 104, 5517.
98. (a) Cadet, J.; Vigny, P. In Bioorganic Photochemistry; Morrison, H., Ed.; Wiley: New York, 1990; Vol.1, p 1.
99. (b) Salet, C.; Bensasson, R. Photochem. Photobiol, 1975, 22, 231.
100. (c) Salet, C.; Bensasson, R.; Becker, R. S. Photochem. Photobiol. 1979, 30, 325.
101. (a) Rice, S. A.; Zhao, M. Optical Control of Molecular Dynamics; Wiley: New York, 2000.
102. (b) Shapiro, M.; Brumer, P. Principles of the Quantum Control of Molecular Processes; Wiley-Interscience Inc.: Hoboken, NJ, 2003.
103. (c) Rabitz, H.; de Vivie-Riedle, R.; Motkus, M. Science 2000, 288, 824.
104. (d) Olivucci, M.; Santoro, F. Angew. Chem., Int. Ed. 2008, 47, 6322.
105. Santoro, F.; Barone, V.; Improta, R. ChemPhysChem 2008, 9, 2531.
106. Climent, T.; Gonzalez-Luque, R.; Merchan, M..; Senano-Andres, L. J. Phys. Chem. A 2006, 110, 13584.
107. Coe, J. D.; Martinez, T. J. Mol. Phys. 2008, 106, 537-545.