On the photophysics of all-trans polyenes: Hexatriene versus octatetraene

Journal of Chemical Physics

Volumn 124, Issue 3, 2006, Pages

  Catalan J ^a   De Paz, J L G ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON-CARBON SINGLE BONDS; PHOTOPHYSICAL BEHAVIOR; TRANS-1,3,5,7-OCTATETRAENE; TRANS-1,3,5-HEXATRIENE;

CHEMICAL BONDS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; STRUCTURE (COMPOSITION);

OLEFINS;

EID: 31144478675     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2158992     Document Type: Article

References (87)

1. W. Abrahamson and S. E. Ostroy, in The Photochemical Macromolecular Aspects of Vision, Progress in Biophysics and Molecular Biology, Vol. 7, edited by, J. A. Butler, and, H. E. Huxley, (Pergamon, Oxford, 1967).
2. R. J. Cogdell and H. A. Frank, Biochim. Biophys. Acta 895, 63 (1968).
3. D. Siefermann-Harms, Biochim. Biophys. Acta 811, 324 (1985).
4. C. O. Chichester and T. O. M. Nakayama, in Biogenesis of Natural Products, edited by, P. Bernfeld, (Pergamon, Oxford, 1963).
5. H. J. C. Jacobs and E. Havinga, Adv. Photochem. 11, 305 (1979).
6. G. N. Lewis and M. Calvin, Chem. Rev. (Washington, D.C.) 25, 273 (1939).
7. K. W. Hausser, Z. Tech. Phys. (Leipzig) 15, 10 (1935).
8. K. W. Hausser, R. Kuhn, A. Smakula, and K. H. Kreuchen, Z. Phys. Chem. Abt. B 29, 363 (1935).
9. K. W. Hausser, R. Kuhn, A. Smakula, M. Hoffer, and K. H. Kreuchen, Z. Phys. Chem. Abt. B 29, 371 (1935).
10. K. W. Hausser, R. Kuhn, and A. Smakula, Z. Phys. Chem. Abt. B 29, 378 (1935).
11. K. W. Hausser, R. Kuhn, and A. Smakula, Z. Phys. Chem. Abt. B 29, 384 (1935).
12. K. W. Hausser, R. Kuhn, and G. Seitz, Z. Phys. Chem. Abt. B 29, 395 (1935).
13. K. W. Hausser, R. Kuhn, and E. Kuhn, Z. Phys. Chem. Abt. B 29, 417 (1935).
14. R. S. Mulliken, J. Chem. Phys. 7, 364 (1939).
15. Th. Förster, Fluoreszenz Organischer Verbindungen (Vandenhoeck und Ruprecht, Göttingen, 1951), p. 136.
16. J. B. Birks and D. J. Dyson, Proc. R. Soc. London, Ser. A 275, 135 (1963).
17. I. B. Berlman, J. Phys. Chem. 16, 3085 (1970).
18. B. S. Hudson and B. E. Kohler, Chem. Phys. Lett. 14, 299 (1972).
19. E. D. Cehelnik, R. B. Cundall, J. R. Lockwood, and T. F. Palmer, J. Phys. Chem. 79, 1369 (1975).
20. J. B. Birks and D. J. Birch, Chem. Phys. Lett. 31, 608 (1975).
21. B. S. Hudson and B. E. Kohler, Annu. Rev. Phys. Chem. 25, 437 (1974).
22. B. S. Hudson, B. E. Kohler, and K. Schulten, in Excited States, edited by, E. C. Lim, (Academic, New York, 1982), Vol. 6, pp. 1-95.
23. G. Orlandi, F. Zerbetto, and M. Zgierski, Chem. Rev. (Washington, D.C.) 91, 867 (1991).
24. B. E. Kohler, Chem. Rev. (Washington, D.C.) 93, 41 (1993).
25. T. Polivka and V. Sundström, Chem. Rev. (Washington, D.C.) 104, 2021 (2004).
26. R. M. Gavin, S. Risemberg, and S. A. Rice, J. Chem. Phys. 58, 3160 (1973).
27. D. G. Leopold, R. D. Pendley, J. L. Roebber, R. J. Hemley, and V. Vaida, J. Chem. Phys. 81, 4218 (1984).
28. A. B. Myers and K. S. Pranata, J. Phys. Chem. 93, 5079 (1989).
29. H. Petek, A. J. Bell, R. L. Christensen, and K. Yoshihara, J. Chem. Phys. 96, 2412 (1992).
30. X. Ci and A. B. Myers, J. Chem. Phys. 96, 6433 (1992).
31. R. M. Gavin, C. Weisman, J. K. McVey, and S. A. Rice, J. Chem. Phys. 68, 522 (1978).
32. L. A. Heimbrook, B. E. Kohler, and I. J. Levy, J. Chem. Phys. 81, 1592 (1984).
33. D. G. Leopold, V. Vaida, and M. F. Granville, J. Chem. Phys. 81, 4210 (1984).
34. W. G. Bouwman, A. C. Jones, D. Phillips, P. Thibodeau, C. Friel, and R. L. Christensen, J. Phys. Chem. 94, 7429 (1990).
35. R. Ahlrichs, M. Bär, M. Häser; H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989). See also http://www.turbomole.com, TURBOMOLE Version 5.26, 2004.
36. R. Ahlrichs, M. Bär, M. Häser; H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989). See also http://www.turbomole.com, TURBOMOLE Version 5.26, 2004.
37. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
38. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
39. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
40. R. Ahlrichs, F. Furche, and S. Grimme, Chem. Phys. Lett. 325, 317 (2000).
41. W. J. Hehre, L. Radom, P. v. R. Scheleyer, and J. A. Pople, Ab initio Molecular Orbital Theory (Wiley, New York, 1986).
42. M. E. Casida, in Recent Advances in Density Functional Methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Pt., pp. 155-193.
43. F. Furche, J. Chem. Phys. 114, 5982 (2001).
44. F. Furche and R. Ahlrichs. J. Chem. Phys. 117, 7433 (2002).
45. F. Furche and D. Rappoport, Computational Photochemistry (University of Karlsruhe, Germany 2004), http://www.cfn.uni-karlsruhe.de/newweb/index.php?tabId=209&fct= showEl&elId=84
46. F. Furche, " Time-dependent density functional treatment of excited state energetics, structure, and vibrational spectra. ", in Abstract of Papers of the JACS, 225 (2003).
47. F. Furche and R. Ahlrichs, J. Chem. Phys. 121, 12772 (2004).
48. D. Rappoport and F. Furche, J. Am. Chem. Soc. 126, 1277 (2004).
49. J. Catalán and J. L. G. de Paz, J. Chem. Phys. 123, 114302 (2005).
50. W. Haugen and M. Traetteberg, Acta Chem. Scand. (1947-1973) 0001-5393 20, 1726 (1966); M. Traetteberg Acta Chem. Scand. (1947-1973) 22, 626 (1968).
51. W. Haugen and M. Traetteberg, Acta Chem. Scand. (1947-1973) 0001-5393 20, 1726 (1966); M. Traetteberg Acta Chem. Scand. (1947-1973) 22, 626 (1968).
52. C. Woywod, W. C. Livingood, and J. M. Frederick, J. Chem. Phys. 112, 613 (2000).
53. C. Nakayama, H. Nakano, and K. Hirao, Int. J. Quantum Chem. 66, 157 (1998).
54. M. Boggio-Pasqua, M. J. Bearpark, M. Klene, and M. A. Robb, J. Chem. Phys. 120, 7849 (2004).
55. H. Torii and M. Tasumi, Vib. Spectrosc. 8, 205 (1995).
56. C. Woywod, W. C. Livingood, and J. H. Frederick, J. Chem. Phys. 114, 1631 (2001).
57. L. Serrano-Andres, R. Lindh, B. O. Roos, and M. Merchan, J. Phys. Chem. 97, 9360 (1993).
58. B. E. Kohler, P. Mitra, and P. West, J. Chem. Phys. 85, 4436 (1986).
59. J. Catalán and J. L. G. de Paz, J. Chem. Phys. 120, 1864 (2004).
60. J. F. Pfanstiel, D. W. Pratt, B. A. Tounge, and R. L. Christensen, J. Phys. Chem. A 103, 2337 (1999).
61. J. Catalán and H. Hopf, Eur. J. Org. Chem. 22, 4649 (2004).
62. J. Catalán, Chem. Phys. Lett. 416, 165 (2005).
63. R. S. Mulliken and C. A. Rieke, Rep. Prog. Phys. 8, 231 (1941).
64. R. Liu and X. Zhou, J. Phys. Chem. 97, 1850 (1993).
65. M. F. Granville, G. R. Holton, and B. E. Kohler, J. Chem. Phys. 72, 4671 (1980).
66. A. ten Wolde, H. P. J. M. Dekkers, and H. J. C. Jacobs, Tetrahedron 49, 6045 (1993).
67. B. S. Hudson, M. Pavco, R. R. Birge, and H. Hopf, 217th ACS National Meeting, Anaheim, California, 21-25 March 1999.
68. J. Catalán and H. Hopf (unpublished).
69. J. Catalán, H. Hopf, C. Mlynek, D. Klein, and P. Kilickiran, Chem.-Eur. J. 11, 3615 (2005).
70. K. Schulten and M. Karplus, Chem. Phys. Lett. 14, 305 (1972).
71. C. P. Hsu, S. Hirata, and M. Head-Gordon, J. Phys. Chem. A 105, 451 (2001).
72. W. M. Flicker, O. A. Moser, and A. Kuppermann, Chem. Phys. Lett. 45, 492 (1977).
73. J. P. Doering and R. McDiarmid, J. Chem. Phys. 73, 3617 (1980).
74. J. P. Doering and R. McDiarmid, J. Chem. Phys. 75, 2477 (1981).
75. P. M. Johnson, J. Chem. Phys. 64, 4638 (1976).
76. V. Vaida, R. E. Turner, J. L. Casey, and S. D. Colson, Chem. Phys. Lett. 54, 25 (1978).
77. A. J. Twarowski and S. Kliger, Chem. Phys. Lett. 50, 36 (1977).
78. T. Fujii, A. Kamata, M. Shimizu, Y. Adachi, and S. Maeda, Chem. Phys. Lett. 115, 369 (1985).
79. R. J. Cave, F. Zhang, N. Maitra, and K. Burke, Chem. Phys. Lett. 389, 39 (2004).
80. N. T. Maitra, F. Zhang, R. J. Cave, and K. Burke, J. Chem. Phys. 120, 5932 (2004).
81. W. J. Buma and F. Zerbetto, J. Am. Chem. Soc. 118, 9178 (1996).
82. M. Garavelli, P. Celani, N. Yamamoto, F. Bernardi, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc. 118, 11656 (1996).
83. M. Garavelli, P. Celani, F. Bernardi, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc. 119, 11487 (1997).
84. W. J. Buma and F. Zerbetto, J. Phys. Chem. 103, 2220 (1999).
85. P. Cronstrand, O. Christiansen, P. Norman, and H. Agren, Phys. Chem. Chem. Phys. 3, 2567 (2001).
86. P. O. J. Schrerer and S. F. Fischer, Chem. Phys. Lett. 145, 71 (2001).
87. Y. Kurashige, H. Nakano, Y. Nakao, and K. Hirao, Chem. Phys. Lett. 400, 425 (2004).