Kinetic isotope effect on the photoenolization of o-methylanthrone. A microcanonical transition state theory calculation

Journal of Physical Chemistry A

Volumn 108, Issue 20, 2004, Pages 4536-4541

  Casadesús, Ricard ^a   Moreno, Miquel ^a   Lluch, José M ^a  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; ELECTROMAGNETIC WAVES; ELECTRONIC STRUCTURE; GROUND STATE; ISOTOPES; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PHOTOCHEMICAL REACTIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS;

1,4-DIMETHYLANTHRONE; ENERGY BARRIERS; PHOTOENOLIZATION; PROTON TRANSFER;

KETONES;

EID: 2642550015     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040025a     Document Type: Article

References (30)

1. Michl, J.; Bonačić-Koutecký, V. Electronic Aspects of Organic Photochemistry; John Wiley and Sons: New York, 1990.
2. Turro, N. J. Modern Molecular Photochemistry; Benjamin Cummings Publishing Co.: Menlo Park, CA, 1978.
3. Porter, G.; Tchir, M. F. J. Chem. Soc., Chem. Commun. 1970, 1372-1373.
4. Haag, R.; Wirz, J.; Wagner, P. J. Helv. Chim. Acta 1977, 60, 2595-2607.
5. Das, P. K.; Encinas, M. V.; Small, R. D., Jr.; Scaiano, J. C. J. Am. Chem. Soc. 1979, 101, 6965-6970.
6. Scaiano, J. C. Chem. Phys. Lett. 1980, 73, 319-322.
7. Ito, Y.; Inada, N.; Matsuura, T. J. Chem. Soc., Perkin Trans. 2 1983, 1857-1861.
8. Nakayama, T.; Hamanoute, K.; Hidaka, T.; Okamoto, M.; Terenashi, H. J. Photochem. 1984, 24, 71-78.
9. Findlay, D. M.; Tchir, M. F. J. Chem. Soc., Faraday Trans. 1 1976, 72, 1096-1100.
10. Kumar, C. V.; Chattopadhyay, S. K.; Das, P. K. J. Am. Chem. Soc. 1983, 105, 5143-5144.
11. Redmond, R. W.; Scaiano, J. C. J. Phys. Chem. 1989, 93, 5347-5349.
12. Akiyama, K.; Ikegami, Y.; Tero-Kubota, S. J. Am. Chem. Soc. 1987, 109, 2538-2539.
13. Garcia-Garibay, M. A.; Gamarnik, A.; Pang, L.; Jenks, W. S. J. Am. Chem. Soc. 1994, 116, 12095-12096.
14. Garcia-Garibay, M. A.; Gamarnik, A.; Bise, R.; Pang, L.; Jenks, W. S. J. Am. Chem. Soc. 1995, 117, 10264-10275.
15. Johnson, B. A.; Gamarnik, A.; Garcia-Garibay, M. A. J. Phys. Chem. 1996, 100, 4697-4700.
16. Garcia-Garibay, M. A.; Jenks, W. S.; Pang, L. J. Photochem. Photobiol. A 1996, 96, 51-55.
17. Gamarnik, A.; Johnson, B. A.; Garcia-Garibay, M. A. J. Phys. Chem. A 1998, 102, 5491-5498.
18. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
19. (a) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
20. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
21. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439.
22. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 37, 785.
23. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49.
24. Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098.
25. Weast, R. C., Ed.; Handbook of Chemistry and Physics; The Chemical Rubber Co,: Cleveland, OH, 1970.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Strain, M. C.; Burant, J. C.; Stratmann, R. E.; Dapprich, S.; Kudin, K. N.; Millam, J. M.; Daniels, A. D.; Petersson, G. A.; Montgomery, J. A.; Zakrzewski, V. G.; Raghavachari, K.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Barone, V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Stewart, J. P.; Gonzalez, C.; Head-Gordon, M.; Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Gaussian98; Gaussian Inc.: Pittsburgh, PA, 1998.
27. Miller, W. H. J. Am. Chem. Soc. 1979, 101, 6810-6814.
28. Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics; Prentice Hall: Englewood Cliffs, NJ, 1989.
29. Bell, R. P. The Tunnel Effect in Chemistry; Chapman and Hall: New York, 1980.
30. Zhang, S.; Truong, T. N. J. Phys. Chem. A 2001, 105, 2427-2434.