A new algorithm for predicting triplet-triplet energy-transfer activated complex coordinate in terms of accurate potential-energy surfaces

Journal of Chemical Physics

Volumn 123, Issue 10, 2005, Pages

  Frutos, Luis Manuel ^a   Castano, Obis ^a  

^a UNIVERSITY OF ALCALÁ   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

OPTIMAL GEOMETRIC DISTORTIONS; POTENTIAL ENERGY SURFACES; TRIPLET-TRIPLET ENERGY TRANSFER;

ALGORITHMS; ENERGY TRANSFER; GEOMETRY; POTENTIAL ENERGY;

INTERFACIAL ENERGY;

EID: 25144495174     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1993592     Document Type: Article

References (35)

1. See, for example, N. J. Turro, Modern Molecular Photochemistry (Benjamin/Cumming, Menlo Park, CA, 1978).
2. A. A. Lamola, in Energy Transfer and Organic Photochemistry, edited by, P. A. Leemarker, (Interscience, New York, 1969), Vol. 14, Chap., p. 17.
3. A. Terenin and V. Ermolaev, Trans. Faraday Soc. 52, 1042 (1956).
4. (a) Th. Förster, Ann. Phys. 0003-3804 10.1006/aphy.1998.5838 2, 55 (1948); (b) D. L. Dexter, J. Chem. Phys. 0021-9606 10.1063/1.1699044 21, 836 (1953); (c) K. R. Naqvi and C. Steel, Chem. Phys. Lett. 6, 29 (1970).
5. (a) Th. Förster, Ann. Phys. 0003-3804 10.1006/aphy.1998.5838 2, 55 (1948); (b) D. L. Dexter, J. Chem. Phys. 0021-9606 10.1063/1.1699044 21, 836 (1953); (c) K. R. Naqvi and C. Steel, Chem. Phys. Lett. 6, 29 (1970).
6. (a) Th. Förster, Ann. Phys. 0003-3804 10.1006/aphy.1998.5838 2, 55 (1948); (b) D. L. Dexter, J. Chem. Phys. 0021-9606 10.1063/1.1699044 21, 836 (1953); (c) K. R. Naqvi and C. Steel, Chem. Phys. Lett. 6, 29 (1970).
7. kexp = kdiffusion [1+exp (-Δ ET RT)] -1, K. Sandros, Acta Chem. Scand. (1947-1973) 18, 2355 (1964).
8. (a) J. Saltiel, P. T. Shannon, O. C. Zafiriou, and A. K. Uriarte, J. Am. Chem. Soc. 0002-7863 102, 2500 (1974); (b) J. Saltiel and B. W. Atwater, Adv. Photochem. 14, 1 (1988).
9. (a) J. Saltiel, P. T. Shannon, O. C. Zafiriou, and A. K. Uriarte, J. Am. Chem. Soc. 0002-7863 102, 2500 (1974); (b) J. Saltiel and B. W. Atwater, Adv. Photochem. 14, 1 (1988).
10. (a) J. Saltiel and G. Hammond J. Am. Chem. Soc. 0002-7863 10.1021/ja00899a036 85, 2515 (1963); (b) G. Hammond and J. Saltiel, J. Am. Chem. Soc. 85, 2516 (1963).
11. (a) J. Saltiel and G. Hammond J. Am. Chem. Soc. 0002-7863 10.1021/ja00899a036 85, 2515 (1963); (b) G. Hammond and J. Saltiel, J. Am. Chem. Soc. 85, 2516 (1963).
12. (a) A. Bylina, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(68)80003-X 1, 509 (1968); (b) K. Sandros, Acta Chem. Scand. (1947-1973) 0001-5393 27, 3021 (1973); (c) V. Ramamustly and R. S. H. Liu, J. Am. Chem. Soc. 0002-7863 98, 2935 (1976); (d) J. C. Scaiano and G. G. Wubbels, J. Am. Chem. Soc. 0002-7863 10.1021/ja00393a024 103, 640 (1981); (e) J. Lalev́e, X. Allonas, F. Louërat, and J. P. Fouassier, J. Phys. Chem. A 106, 6702 (2002).
13. (a) A. Bylina, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(68)80003-X 1, 509 (1968); (b) K. Sandros, Acta Chem. Scand. (1947-1973) 0001-5393 27, 3021 (1973); (c) V. Ramamustly and R. S. H. Liu, J. Am. Chem. Soc. 0002-7863 98, 2935 (1976); (d) J. C. Scaiano and G. G. Wubbels, J. Am. Chem. Soc. 0002-7863 10.1021/ja00393a024 103, 640 (1981); (e) J. Lalev́e, X. Allonas, F. Louërat, and J. P. Fouassier, J. Phys. Chem. A 106, 6702 (2002).
14. (a) A. Bylina, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(68)80003-X 1, 509 (1968); (b) K. Sandros, Acta Chem. Scand. (1947-1973) 0001-5393 27, 3021 (1973); (c) V. Ramamustly and R. S. H. Liu, J. Am. Chem. Soc. 0002-7863 98, 2935 (1976); (d) J. C. Scaiano and G. G. Wubbels, J. Am. Chem. Soc. 0002-7863 10.1021/ja00393a024 103, 640 (1981); (e) J. Lalev́e, X. Allonas, F. Louërat, and J. P. Fouassier, J. Phys. Chem. A 106, 6702 (2002).
15. (a) A. Bylina, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(68)80003-X 1, 509 (1968); (b) K. Sandros, Acta Chem. Scand. (1947-1973) 0001-5393 27, 3021 (1973); (c) V. Ramamustly and R. S. H. Liu, J. Am. Chem. Soc. 0002-7863 98, 2935 (1976); (d) J. C. Scaiano and G. G. Wubbels, J. Am. Chem. Soc. 0002-7863 10.1021/ja00393a024 103, 640 (1981); (e) J. Lalev́e, X. Allonas, F. Louërat, and J. P. Fouassier, J. Phys. Chem. A 106, 6702 (2002).
16. (a) A. Bylina, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(68)80003-X 1, 509 (1968); (b) K. Sandros, Acta Chem. Scand. (1947-1973) 0001-5393 27, 3021 (1973); (c) V. Ramamustly and R. S. H. Liu, J. Am. Chem. Soc. 0002-7863 98, 2935 (1976); (d) J. C. Scaiano and G. G. Wubbels, J. Am. Chem. Soc. 0002-7863 10.1021/ja00393a024 103, 640 (1981); (e) J. Lalev́e, X. Allonas, F. Louërat, and J. P. Fouassier, J. Phys. Chem. A 106, 6702 (2002).
17. S. Yamauchi and T. Azumi, J. Am. Chem. Soc. 95, 2709 (1973).
18. J. Saltiel, G. R. Marchand, E. Kirkov-Kamiska, W. K. S. Smothers, W. B. Mueller, and J. L. Charlton, J. Am. Chem. Soc. 106, 3144 (1984).
19. R. A. Caldwell, S. J. Riley, A. A. Gorman, S. P. McNeeney, and D. J. Unett, J. Am. Chem. Soc. 114, 4424 (1992).
20. J. Catalán and J. Saltiel, J. Phys. Chem. 105, 6273 (2001).
21. L. M. Frutos, O. Castaño, J. L. Andŕs, M. Merchán, and A. U. Acuña, J. Chem. Phys. 120, 1208 (2004).
22. J. Lalev́e, X. Allonas, and J. P. Fouassier, Chem. Phys. Lett. 401, 483 (2005).
23. L. M. Frutos, U. Sancho, and O. Castaño, J. Phys. Chem. A 109, 2993 (2005).
24. (a) V. Balzani and F. Bolleta, J. Am. Chem. Soc. 0002-7863 10.1021/ja00491a044 100, 7404 (1978); (b) G. Orlandi, S. Monti, F. Barigetelli, and V. Balzani, Chem. Phys. 52, 313 (1980).
25. (a) V. Balzani and F. Bolleta, J. Am. Chem. Soc. 0002-7863 10.1021/ja00491a044 100, 7404 (1978); (b) G. Orlandi, S. Monti, F. Barigetelli, and V. Balzani, Chem. Phys. 52, 313 (1980).
26. V. Balzani, F. Bolleta, and F. Scandola, J. Am. Chem. Soc. 102, 2152 (1980).
27. S. Speiser, Chem. Rev. (Washington, D.C.) 96, 1953 (1996), and references therein.
28. K. Fukui, Acc. Chem. Res. 14, 363 (1981).
29. P. Celani, M. A. Robb, M. Garavelli, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. 243, 1 (1995).
30. (a) J. Saltiel, J. L. Charlton, and W. B. Mueller, J. Am. Chem. Soc. 0002-7863 101, 1347 (1978); (b) A. A. Gorman, R. L. Beddoes, I. Hamblett, S. P. McNeedey, A. L. Prescott, and D. J. Unett, J. Chem. Soc., Chem. Commun. 0022-4936 1991, 963; (c) C. M. Brennan, R. A. Caldwell, J. E. Elbert, and D. J. Unett, J. Am. Chem. Soc. 0002-7863 10.1021/ja00087a036 116, 3460 (1994); (d) J. Saltiel, J. E. Mace, L. P. Watkins, D. A. Gormin, R. J. Clark, and O. Dmitrenko, J. Am. Chem. Soc. 125, 16158 (2003).
31. (a) J. Saltiel, J. L. Charlton, and W. B. Mueller, J. Am. Chem. Soc. 0002-7863 101, 1347 (1978); (b) A. A. Gorman, R. L. Beddoes, I. Hamblett, S. P. McNeedey, A. L. Prescott, and D. J. Unett, J. Chem. Soc., Chem. Commun. 0022-4936 1991, 963; (c) C. M. Brennan, R. A. Caldwell, J. E. Elbert, and D. J. Unett, J. Am. Chem. Soc. 0002-7863 10.1021/ja00087a036 116, 3460 (1994); (d) J. Saltiel, J. E. Mace, L. P. Watkins, D. A. Gormin, R. J. Clark, and O. Dmitrenko, J. Am. Chem. Soc. 125, 16158 (2003).
32. (a) J. Saltiel, J. L. Charlton, and W. B. Mueller, J. Am. Chem. Soc. 0002-7863 101, 1347 (1978); (b) A. A. Gorman, R. L. Beddoes, I. Hamblett, S. P. McNeedey, A. L. Prescott, and D. J. Unett, J. Chem. Soc., Chem. Commun. 0022-4936 1991, 963; (c) C. M. Brennan, R. A. Caldwell, J. E. Elbert, and D. J. Unett, J. Am. Chem. Soc. 0002-7863 10.1021/ja00087a036 116, 3460 (1994); (d) J. Saltiel, J. E. Mace, L. P. Watkins, D. A. Gormin, R. J. Clark, and O. Dmitrenko, J. Am. Chem. Soc. 125, 16158 (2003).
33. (a) J. Saltiel, J. L. Charlton, and W. B. Mueller, J. Am. Chem. Soc. 0002-7863 101, 1347 (1978); (b) A. A. Gorman, R. L. Beddoes, I. Hamblett, S. P. McNeedey, A. L. Prescott, and D. J. Unett, J. Chem. Soc., Chem. Commun. 0022-4936 1991, 963; (c) C. M. Brennan, R. A. Caldwell, J. E. Elbert, and D. J. Unett, J. Am. Chem. Soc. 0002-7863 10.1021/ja00087a036 116, 3460 (1994); (d) J. Saltiel, J. E. Mace, L. P. Watkins, D. A. Gormin, R. J. Clark, and O. Dmitrenko, J. Am. Chem. Soc. 125, 16158 (2003).
34. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
35. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A. 7, Gaussian, Inc., Pittsburgh PA, 1998.