Intramolecular triplet-triplet energy transfer in oxa- and aza-di-π-methane photosensitized systems

Journal of Physical Chemistry A

Volumn 109, Issue 13, 2005, Pages 2993-2995

  Frutos, Luis M ^a   Sancho, Unai ^a   Castaño, Obis ^a  

^a UNIVERSITY OF ALCALÁ   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHROMOPHORES; ISOMERIZATION; METHANE; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PHOTOCHEMICAL REACTIONS; PHOTOSENSITIZERS; POTENTIAL ENERGY;

MINIMUM ENERGY PATHS (MEP); POTENTIAL ENERGY SURFACES; THERMAL ACTIVATION; TRIPLET-TRIPLET ENERGY TRANSFER (TET);

ENERGY TRANSFER;

EID: 17144420184     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp050550p     Document Type: Article

References (15)

1. For a review, see: Speiser, S. Chem. Rev. 1996, 96, 1953-1976.
2. Dexter, D. L. J. Chem. Phys. 1953, 21, 836-850.
3. 1: Comtet, M. J. Am. Chem. Soc. 1970, 92, 5308-5312.
4. 1: Comtet, M. J. Am. Chem. Soc. 1970, 92, 5308-5312.
5. (a) Zimmerman, H. E.; Binkley, R. W.; Givens, R. S.; Sherwin, M. A. J. Am. Chem. Soc. 1967, 89, 3932-3933.
6. (b) Givens, R. S.; Oettle, W. F. J. Chem. Soc., Chem. Commun. 1969, 1164-1165.
7. (c) Nitta, M.; Inoue, O.; Tada, M. Chem. Lett. 1977, 1065-1068.
8. (d) Zimmerman, H. E.; Armesto, D. Chem. Rev. 1996, 96, 3065-3112.
9. (e) Frutos, L. M.; Sancho, U.; Castaño, O. Org. Lett. 2004, 6, 1229-1231.
10. Frutos, L. M.; Castaño, O.; Andrés, J. L.; Merchán, M.; Acuña, A. U. J. Chem. Phys. 2004, 120, 1208-1216.
11. CASSCF(6e,5MO)/6-31G(d) calculations where made with the following: (a) 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.7; Gaussian, Inc.: Pittsburgh, PA, 1998. CASPT2 correction to energy were made with the following:
12. (b) Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M. R. A.; Carissan, Y.; Cooper, D. L.; Fülscher, M. P.; Gagliardi, L.; de Graaf, C.; Hess, B. A.; Hagberg, D.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å. ; Nakajima, T.; Neogrády, P.; Olsen, J.; Raab, J.; Roos, B. O.; Ryde, U. ; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Stålring, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O.; MOLCAS, version 6; Lund University: Lund, Sweden, 2004.
13. 0) was made at the MP2/6-31+G(d,p) level, to determine the most stable conformation for the oxa- and azaDPM systems, which were taken to study all of the described processes.
14. 1. Experimental indications of this fact are found for 1-phenyl-2-butene (see ref 3).
15. 1).