Combined experimental-theoretical study of the lower excited singlet states of paravinyl phenol, an analog of the paracoumaric acid chromophore

Journal of Chemical Physics

Volumn 125, Issue 20, 2006, Pages

  De Groot, Mattijs ^a   Buma, Wybren Jan ^a   Gromov, Evgeniy V ^b,c   Burghardt, Irene ^d   Köppel, Horst ^b   Cederbaum, Lorenz S ^b  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

^b UNIVERSITY OF HEIDELBERG   (Germany)

^c IRKUTSK STATE UNIVERSITY   (Russian Federation)

^d ECOLE NORMALE SUPÉRIEURE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMOPHORES; ELECTRONIC STRUCTURE; GROUND STATE; IONIZATION; ISOMERIZATION; PHOTONS;

EXCITED STATES; FRANCK-CONDON REGION; TRANS-CIS ISOMERIZATION;

PHENOLS;

COUMARIC ACID; PHENOL DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; LIGHT; METHODOLOGY; PHOTOCHEMISTRY; RADIATION EXPOSURE;

COMPUTER SIMULATION; COUMARIC ACIDS; LIGHT; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHENOLS; PHOTOCHEMISTRY;

EID: 33845215645     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2366702     Document Type: Article

References (79)

1. K. J. Hellingwerf, J. Hendriks, and T. Gensch, J. Phys. Chem. A 107, 1082 (2003).
2. W. W. Sprenger, W. D. Hoff, J. P. Armitage, and K. J. Helingwerf, J. Bacteriol. 175, 3096 (1993).
3. E. D. Getzoff, K. N. Gutwin, and U. K. Genick, Nat. Struct. Biol. 10, 663 (2003).
4. U. K. Genick, S. M. Soltis, P. Kuhn, I. L. Canestrelli, and E. D. Getzoff, Nature (London) 392, 206 (1998).
5. U. K. Genick, G. E. O. Borgstahl, K. Ng, Science 275, 1471 (1997).
6. G. E. O. Borgstahl, D. R. Williams, and E. D. Getzoff, Biochemistry 34, 6278 (1995).
7. M. Baca, G. E. O. Borgstahl, M. Boissinot, P. M. Burke, D. R. Williams, K. A. Slater, and E. D. Getzoff, Biochemistry 33, 6278 (1995).
8. I-R. Lee, W. Lee, and A. H. Zewail, Proc. Natl. Acad. Sci. U.S.A. 103, 258 (2005).
9. I. B. Nielsen, S. Boý-Ṕronne, M. O. El Ghazaly, M. B. Kristensen, S. Brøndsted Nielsen, and L. H. Andersen, Biophys. J. 89, 2597 (2005).
10. W. L. Ryan, D. J. Gordon, and D. H. Levy, J. Am. Chem. Soc. 124, 6194 (2001).
11. M. de Groot and W. J. Buma, J. Phys. Chem. A 109, 6135 (2005).
12. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984).
13. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
14. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
15. H. Köppel, W. Domcke, and L. S. Cederbaum, Adv. Chem. Phys. 57, 59 (1984).
16. E. V. Gromov, I. Burghardt, H. Köppel, and L. S. Cederbaum, J. Phys. Chem. A 109, 4623 (2005).
17. H. Köppel and W. Domcke, in Encyclopedia in Computational Chemistry, edited by, P. von Ragú Schleyer, (Wiley, New York, 1998), p. 3166.
18. Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, edited by, W. Domcke, D. Yarkony, and, H. Köppel, (World Scientific, Singapore, 2004).
19. E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, J. Schirmer, and H. Köppel, J. Chem. Phys. 119, 737 (2003).
20. E. V. Gromov, A. B. Trofimov, N. M. Vitkovskaya, H. Köppel, J. Schirmer, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 121, 4585 (2004).
21. M. de Groot and W. J. Buma, Chem. Phys. Lett. 420, 459 (2006).
22. R. A. Rijkenberg, D. Bebelaar, W. J. Buma, and J. W. Hofstraat, J. Phys. Chem. A 106, 2446 (2002).
23. J. Stanton, J. Gauss, J. Watts, ACES II is a program product of the Quantum Theory Project; integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor).
24. J. Stanton, J. Gauss, J. Watts, ACES II is a program product of the Quantum Theory Project; integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor).
25. J. Stanton, J. Gauss, J. Watts, ACES II is a program product of the Quantum Theory Project; integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor).
26. J. Stanton, J. Gauss, J. Watts, ACES II is a program product of the Quantum Theory Project; integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen, and P. R. Taylor).
27. J. Stanton, J. Gauss, J. Watts, ACES II Mainz-Austin-Budapest version; integral packages: MOLECULE (J. Almlöf and P. R. Taylor); PROPS (P. R. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen); current version see http://www.aces2.de
28. J. Stanton, J. Gauss, J. Watts, ACES II Mainz-Austin-Budapest version; integral packages: MOLECULE (J. Almlöf and P. R. Taylor); PROPS (P. R. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen); current version see http://www.aces2.de
29. J. Stanton, J. Gauss, J. Watts, ACES II Mainz-Austin-Budapest version; integral packages: MOLECULE (J. Almlöf and P. R. Taylor); PROPS (P. R. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen); current version see http://www.aces2.de
30. J. Stanton, J. Gauss, J. Watts, ACES II Mainz-Austin-Budapest version; integral packages: MOLECULE (J. Almlöf and P. R. Taylor); PROPS (P. R. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen); current version see http://www.aces2.de
31. J. Stanton, J. Gauss, J. Watts, ACES II Mainz-Austin-Budapest version; integral packages: MOLECULE (J. Almlöf and P. R. Taylor); PROPS (P. R. Taylor); ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and J. Olsen); current version see http://www.aces2.de
32. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2623 (1991).
33. J. F. Stanton, J. Chem. Phys. 99, 8840 (1993).
34. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997).
35. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
36. M. M. Francl, W. J. Petro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
37. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
38. L. S. Cederbaum and W. Domcke, Adv. Chem. Phys. 36, 205 (1977).
39. O. Treutler and R. Ahlrichs, J. Chem. Phys. 102, 346 (1995).
40. M. V. Arnim and R. Ahlrichs, J. Comput. Chem. 19, 1746 (1998).
41. P. Deglmann, F. Furche, and R. Ahlrichs, Chem. Phys. Lett. 362, 511 (2002).
42. P. Deglmann and F. Furche, J. Chem. Phys. 117, 9535 (2002).
43. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
44. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
45. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
46. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
47. A. D. Becke, J. Chem. Phys. 98, 5648 (1993),.
48. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
49. F. Furche and R. Ahlrichs, J. Chem. Phys. 117, 7433 (2002).
50. W. J. Buma and F. Zerbetto, J. Chem. Phys. 103, 10492 (1995).
51. E. V. Doktorov, I. A. Malkin, and V. I. Man'ko, J. Mol. Spectrosc. 64, 302 (1977).
52. S. Schumm, M. Gerhards, and K. Kleinermanns, J. Phys. Chem. A 104, 10648 (2000).
53. D. Gruner and P. Brumer, Chem. Phys. Lett. 138, 310 (1987).
54. P. R. Callis, J. T. Vivian, and L. S. Slater, Chem. Phys. Lett. 244, 53 (1995).
55. J. R. Platt, J. Chem. Phys. 17, 484 (1949).
56. O. Christiansen, H. Koch, A. Halkier, P. Jørgensen, T. Helgaker, and A. S. de Merás, J. Chem. Phys. 105, 6921 (1996).
57. J. Lorentzon, P.-Å. Malmqvist, M. Fülscher, and B. Roos, Theor. Chim. Acta 91, 91 (1995).
58. L. Zhang, G. H. Peslherbe, and H. M. Muchall, Photochem. Photobiol. 82, 324 (2006).
59. V. Molina, B. R. Smith, and M. Merchán, Chem. Phys. Lett. 309, 486 (1999).
60. Z. Lan, W. Domcke, V. Vallet, A. L. Sobolewski, and S. Mahapatra, J. Chem. Phys. 122, 224315 (2005).
61. L. Belau and Y. Haas, Chem. Phys. Lett. 333, 297 (2001).
62. I. J. Palmer, I. N. Ragazos, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 115, 673 (1993).
63. M. J. Bearpark, M. Olivucci, S. Wilsey, F. Bernardi, and M. A. Robb, J. Am. Chem. Soc. 117, 6944 (1995).
64. C. Ko, B. Levine, A. Toniolo, L. Manohar, S. Olsen, H.-J. Werner, and T. J. Martinez, J. Am. Chem. Soc. 125, 12710 (2003).
65. S. Mahapatra, L. S. Cederbaum, and H. Köppel, J. Chem. Phys. 111, 10452 (1999).
66. S. Grimme, Rev. Comput. Chem. 20, 153 (2004).
67. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004).
68. Z. L. Cai, K. Sendt, and J. R. Reimers, J. Chem. Phys. 117, 5543 (2002).
69. M. Dierksen and S. Grimme, J. Chem. Phys. 120, 3544 (2004).
70. M. Dierksen and S. Grimme, J. Phys. Chem. A 108, 10225 (2004).
71. S. Grimme and M. Parac, ChemPhysChem 4, 292 (2003).
72. J. M. Zwier, P. G. Wiering, A. M. Brouwer, D. Bebelaar, and W. J. Buma., J. Am. Chem. Soc. 119, 11523 (1997).
73. P. Biswas, S. S. Panja, S. Manogaran, and T. Chakraborty, J. Phys. Chem. A 109, 3225 (2005).
74. J. A. Syage, F. Al Adel, and A. H. Zewail, Chem. Phys. Lett. 103, 15 (1983).
75. R. J. Hemley, D. G. Leopold, V. Vaida, and J. L. Roebber, J. Phys. Chem. 85, 134 (1981).
76. V. Molina, M. Merchán, B. O. Roos, and P.-A. Malmqvist, Phys. Chem. Chem. Phys. 2, 2211 (2000).
77. J. Wan and H. Nakatsuji, Chem. Phys. 302, 125 (2004).
78. M. de Groot and W. J. Buma (unpublished).
79. See EPAPS Document E-JCPSA6-125-012642 for Cartesian coordinates of stationary points of the potential energy surfaces of the ground and excited singlet states of p -vinyl phenol, and for characters of the normal modes in the ground state. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html).