Mechanism of Cis-to-trans isomerization of azobenzene: Direct MD study

Journal of Physical Chemistry A

Volumn 107, Issue 22, 2003, Pages 4555-4562

  Ikegami, Tsutomu ^a,c   Kurita, Noriyuki ^a,b   Sekino, Hideo ^b   Ishikawa, Yasuyuki ^a  

^a UNIVERSITY OF PUERTO RICO   (Puerto Rico)

^b TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

^c NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; THERMAL EFFECTS;

FORCE FIELDS;

AROMATIC COMPOUNDS;

EID: 0038384656     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027707n     Document Type: Article

References (32)

1. Liu, Z. F.; Hashimoto, K.; Fujishima, A. Nature 1990, 347, 658, Sekkat, Z.; Dumont, M. Appl. Phys. B 1992, 54, 486, Ikeda, T.; Tsutsumi, O. Science 1995, 265, 1873. Willner, I.; Rubin, S.; Riklin, A. J. Am. Chem. Soc. 1991, 113, 3321. Tirelli, N.; Altomare, A.; Ciardelli, F.; Solaro, R. Can. J. Chem. 1995, 73, 1849.
2. Liu, Z. F.; Hashimoto, K.; Fujishima, A. Nature 1990, 347, 658, Sekkat, Z.; Dumont, M. Appl. Phys. B 1992, 54, 486, Ikeda, T.; Tsutsumi, O. Science 1995, 265, 1873. Willner, I.; Rubin, S.; Riklin, A. J. Am. Chem. Soc. 1991, 113, 3321. Tirelli, N.; Altomare, A.; Ciardelli, F.; Solaro, R. Can. J. Chem. 1995, 73, 1849.
3. Liu, Z. F.; Hashimoto, K.; Fujishima, A. Nature 1990, 347, 658, Sekkat, Z.; Dumont, M. Appl. Phys. B 1992, 54, 486, Ikeda, T.; Tsutsumi, O. Science 1995, 265, 1873. Willner, I.; Rubin, S.; Riklin, A. J. Am. Chem. Soc. 1991, 113, 3321. Tirelli, N.; Altomare, A.; Ciardelli, F.; Solaro, R. Can. J. Chem. 1995, 73, 1849.
4. Liu, Z. F.; Hashimoto, K.; Fujishima, A. Nature 1990, 347, 658, Sekkat, Z.; Dumont, M. Appl. Phys. B 1992, 54, 486, Ikeda, T.; Tsutsumi, O. Science 1995, 265, 1873. Willner, I.; Rubin, S.; Riklin, A. J. Am. Chem. Soc. 1991, 113, 3321. Tirelli, N.; Altomare, A.; Ciardelli, F.; Solaro, R. Can. J. Chem. 1995, 73, 1849.
5. Liu, Z. F.; Hashimoto, K.; Fujishima, A. Nature 1990, 347, 658, Sekkat, Z.; Dumont, M. Appl. Phys. B 1992, 54, 486, Ikeda, T.; Tsutsumi, O. Science 1995, 265, 1873. Willner, I.; Rubin, S.; Riklin, A. J. Am. Chem. Soc. 1991, 113, 3321. Tirelli, N.; Altomare, A.; Ciardelli, F.; Solaro, R. Can. J. Chem. 1995, 73, 1849.
6. Jiang, D.-L.; Aida, T. Nature 1997, 388, 454.
7. Andersson, J.-Å.; Petterson, R.; Tegnér, L. J. Photochem. 1982, 20, 17.
8. Rau, H.; Lüddecke, E. J. Am. Chem. Soc. 1982, 104, 1616.
9. Ljunggren, S.; Wettermark, G. Acta Chem. Scand. 1971, 25, 6.
10. Cimiraglia, R.; Hofmann, H.-J. Chem. Phys. Lett. 1994, 217, 430.
11. Cattaneo, P.; Persico, M. Phys. Chem. Chem. Phys. 1999, 1, 4739.
12. Ishikawa, T.; Noro, T.; Shoda, T. J. Chem. Phys. 2001, 115, 7503.
13. Biswas, N.; Umapathy, S. J. Chem. Phys. 1997, 707, 7849.
14. Fujino, T.; Tahara, T. J. Phys. Chem. A 2000, 104, 4203.
15. Tachikawa, H. J. Phys. Chem. A 1998, 702, 7065. Tachikawa, H. Phys. Chem. Chem. Phys. 2000, 2, 4702. Aida, M.; Yamataka, H.; Dupuis, M. Chem. Phys. Lett. 1998, 292, 474. Ishikawa, Y.; Binning, R. C., Jr.; Shramek, N. S. Chem. Phys. Lett. 1999, 313, 341. Ishikawa, Y.; Gong, Y.; Weiner, B. R. Phys. Chem. Chem. Phys. 2000, 2, 869. Ishikawa, Y.; Binning, R. C., Jr.; Ikegami, T. Chem. Phys. Lett. 2001, 343, 413.
16. Tachikawa, H. J. Phys. Chem. A 1998, 702, 7065. Tachikawa, H. Phys. Chem. Chem. Phys. 2000, 2, 4702. Aida, M.; Yamataka, H.; Dupuis, M. Chem. Phys. Lett. 1998, 292, 474. Ishikawa, Y.; Binning, R. C., Jr.; Shramek, N. S. Chem. Phys. Lett. 1999, 313, 341. Ishikawa, Y.; Gong, Y.; Weiner, B. R. Phys. Chem. Chem. Phys. 2000, 2, 869. Ishikawa, Y.; Binning, R. C., Jr.; Ikegami, T. Chem. Phys. Lett. 2001, 343, 413.
17. Tachikawa, H. J. Phys. Chem. A 1998, 702, 7065. Tachikawa, H. Phys. Chem. Chem. Phys. 2000, 2, 4702. Aida, M.; Yamataka, H.; Dupuis, M. Chem. Phys. Lett. 1998, 292, 474. Ishikawa, Y.; Binning, R. C., Jr.; Shramek, N. S. Chem. Phys. Lett. 1999, 313, 341. Ishikawa, Y.; Gong, Y.; Weiner, B. R. Phys. Chem. Chem. Phys. 2000, 2, 869. Ishikawa, Y.; Binning, R. C., Jr.; Ikegami, T. Chem. Phys. Lett. 2001, 343, 413.
18. Tachikawa, H. J. Phys. Chem. A 1998, 702, 7065. Tachikawa, H. Phys. Chem. Chem. Phys. 2000, 2, 4702. Aida, M.; Yamataka, H.; Dupuis, M. Chem. Phys. Lett. 1998, 292, 474. Ishikawa, Y.; Binning, R. C., Jr.; Shramek, N. S. Chem. Phys. Lett. 1999, 313, 341. Ishikawa, Y.; Gong, Y.; Weiner, B. R. Phys. Chem. Chem. Phys. 2000, 2, 869. Ishikawa, Y.; Binning, R. C., Jr.; Ikegami, T. Chem. Phys. Lett. 2001, 343, 413.
19. Tachikawa, H. J. Phys. Chem. A 1998, 702, 7065. Tachikawa, H. Phys. Chem. Chem. Phys. 2000, 2, 4702. Aida, M.; Yamataka, H.; Dupuis, M. Chem. Phys. Lett. 1998, 292, 474. Ishikawa, Y.; Binning, R. C., Jr.; Shramek, N. S. Chem. Phys. Lett. 1999, 313, 341. Ishikawa, Y.; Gong, Y.; Weiner, B. R. Phys. Chem. Chem. Phys. 2000, 2, 869. Ishikawa, Y.; Binning, R. C., Jr.; Ikegami, T. Chem. Phys. Lett. 2001, 343, 413.
20. Tachikawa, H. J. Phys. Chem. A 1998, 702, 7065. Tachikawa, H. Phys. Chem. Chem. Phys. 2000, 2, 4702. Aida, M.; Yamataka, H.; Dupuis, M. Chem. Phys. Lett. 1998, 292, 474. Ishikawa, Y.; Binning, R. C., Jr.; Shramek, N. S. Chem. Phys. Lett. 1999, 313, 341. Ishikawa, Y.; Gong, Y.; Weiner, B. R. Phys. Chem. Chem. Phys. 2000, 2, 869. Ishikawa, Y.; Binning, R. C., Jr.; Ikegami, T. Chem. Phys. Lett. 2001, 343, 413.
21. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 221.
22. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 221.
23. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
24. Martyna, G. J.; Tuckerman, M. E. J. Chem. Phys. 1995, 702, 8071. There is a typo in eq 2.16: "2" in the denominator of the last equation is not necessary.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
26. Stewart, J. J. P. MOPAC 2000; Fujitsu Limited: Tokyo, Japan, 1999.
27. Kurita, N.; Tanaka, S.; Itoh, S. J. Phys. Chem. A 2000, 104, 8114.
28. Kurita, N.; Ikegami, T.; Ishikawa, Y. Chem. Phys. Lett., in press.
29. Wilson, E. B., Jr. Phys. Rev. 1934, 45, 706.
30. Tanaka, S.; Itoh, S.; Kurita, N. Chem. Phys. 2001, 272, 171.
31. Armstrong, D. R.; Clarkson, J.; Smith, W. E. J. Phys. Chem. 1995, 99, 17825.
32. Biswas, N.; Umapathy, S. J. Phys. Chem. A 1997, 101, 5555.