Competitive electron transfers in model triad systems. MD simulations

Journal of Physical Chemistry

Volumn 100, Issue 21, 1996, Pages 8815-8826

  Hilczer, Maria ^a,b   Tachiya, M ^a,b,c  

^a NATL INST OF MAT AND CHEM RES   (Japan)

^b Technical University

^c UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001141355     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953213x     Document Type: Article

References (64)

1. Wasielewski, M. R. Chem. Rev. 1992, 92. 435.
2. (b) Wasielewski, M. R. In Photoinduced Electron Transfer, Fox, M. A., Chanon, M., Eds.; Elsevier: Amsterdam, 1988; Part A, p 161.
3. Gust, D.; Moore, T. A.; Moore, A. L. In Alternative Fuels and the Environment; Sterrett, F. S., Ed.; Lewis: Boca Raton, FL, 1995; p 125.
4. Gust, D.; Moore, T. A. Top. Curr. Chem. 1991, 159, 103.
5. Gust, D.; Moore, T. A. Adv. Photochem. 1991, 16, 1.
6. (b) Gust, D.; Moore, T. A. Science 1989, 244, 35.
7. Gust, D.; Moore, T. A. In Supramolecular Photochemistry, Balzani, V., Ed.; Reidel: Dordrecht, 1987; p 267.
8. Connolly, J. S.; Bolton, J. R. In Photoinduced Electron Transfer, Fox, M. A., Chanon, M., Eds.; Elsevier: Amsterdam, 1988; Part D, p 303.
9. Balzani, V. Tetrahedron 1992, 48, 10443.
10. Sauvage, J.-P.; Collin, J.-P.; Chambron, J.-C; Guillerez, S.; Coudret, C.; Balzani, V.; Barigelletti, F.; De Cola, L.; Flamigni, L. Chem. Rev. 1994, 94, 993.
11. Balzani, V.; Campagna, S.; Denti, G.; Serroni, S. In Photoprocesses in Transition Metal Complexes. Biosystems and Other Molecules. Experiment and Theory; Kochanski, E., Ed.; Klüver: Dordrecht, 1992; p 233.
12. Denti, G.; Campagna, S.; Sabatino, L.; Serroni, S.; Ciano, M.; Balzani, V. In Photochemical Conversion and Storage of Solar Energy; Pelizzetti, E., Schiavello, M., Eds.; Kluwer: Dordrecht, 1991; p 27.
13. Sabbatini, N.; Guardigli, M.; Lehn, J. M. Coord. Chem. Rev. 1993, 123, 201.
14. Hung, S.-C.; Macpherson, A. N.; Lin, S.; Liddell, P. A.; Seely, G. R.; Moore, A. L.; Moore, T. A.; Gust, D. J. Am. Chem. Soc. 1995, 117, 1657.
15. Hung, S.-C.; Lin, S.; Macpherson, A. N.; DeGraziano, J. M.; Kerrigan, P. K.; Liddell, P. A.; Moore, A. L.; Moore, T. A.; Gust, D J. Photochem. Photohiol. A 1994, 77, 207.
16. Gust, D.; Moore, T. A.; Moore, A. L.; Gao, F.; Lmtrull, D.; DeGraziano, J. M.; Ma, X. C.; Makings, L. R.; Lee, S.-J.; Trier, T. T.; Bittersmann, E.; Seely, G. R.; Woodward, S.; Bensasson, R. V.; Rougee, M.; De Schryver, F. C.; Van der Auweraer, M. J. Am. Chem. Soc. 1991, 113, 3638.
17. Johnson, D. G.; Niemczyk, M. P.; Minsek, D. W.; Wiederrecht, G. P.; Svec, W. A.; Gaines, G. L.; Wasielewski, M. R. J. Am. Chem. Soc. 1993, 115, 5692.
18. Wiederrecht, G. P.; Watanabe, S.; Wasielewski, M. R. Chem. Phys. 1993, 776, 601.
19. Harriman, A.; Odobel, F.; Sauvage, J.-P. J. Am. Chem. Soc. 1994, 116, 5481.
20. Collin, J.-P.; Harriman, A.; Heitz, V.; Odobel, F.; Sauvage, J.-P. J. Am. Chem. Soc. 1994, 116, 5679.
21. Brouwer, A. M.; Mout. R. D.; Maassen van den Brink, P. H.; van Ramesdonk, H. J.; Verhoeven, J. W.; Jonker, S. A.; Warman, J. M. Chem. Phys. Lett. 1991. 186. 481.
22. Brouwer, A. M.; Mout, R. D.; Maassen van den Brink, P. H.: van Ramesdonk, H. J.; Verhoeven, J. W.; Warman, J. M.; Jonker, S. A. Chem. Phys. Leu. 1991, 180, 556.
23. Brouwer, A. M.: Eijckelhoff, C; Willemse, R. J., Verhoeven, J. W.; Schuddeboom, W.; Warman, J. M. J. Am. Chem. Soc. 1993. 115, 2988.
24. Lawson, J. M.; Paddon-Row, M. N.; Schuddeboom, W.; Warman, J. M.; Clayton, A. H. A.: Ghiggino, K. P. / Phys. Chem. 1993. 97, 13099.
25. van Dijk, S. L; Wiering, P. G.; Groen. C. P.; Brouwer, A. M.; Verhoeven, J. W.; Schuddeboom, W.; Warman, J. M. J. Chem. Soc.. Faraday Trans. 1995, 9l, 2107.
26. Osuka, A.; Nagata, T.; Kobayashi, F.; Zhang, R. P.; Maruyama. K.; Mataga. N.: Asahi. T.; Ohno, T.; Nozaki, K. Chem. P/iv.v. Lett. 1992. 199, 302.
27. Osuka, A.: Marumo, S.; Maruyama, K.; Malaga, N.; Tanaka, Y.; Taniguchi, S.; Okada, T.; Yamazaki, I.; Nishimura, Y. Bull. Client. Sm: Jpn. 1995, 68, 262.
28. Osuka, A.; Nakajima, S.; Maruyama, K.; Malaga, N.; Asahi, T.; Yamazaki, I.; Nishimura, Y.; Ohno, T.; Nozaki, K. J. Am. Chem. Sot: 1993, 115, 4577. Lee, S.-J.;
29. DeGraziano, J. M.; Macpherson, A. N.; Shin, E.-J.; Kerrigan, P. K.; Seely, G. R.; Moore, A. L.; Moore, T. A.; Gust, D. Chem. Phys. 1993, 776, 321.
30. Gust, D.; Moore, T. A.; Moore, A. L.; Macpherson, A. N.; Lopez, A.; DeGraziano, J. M.; Gouni, I.; Bittersmann, E.; Seely, G. R.; Gao, F.; Nieman, R. A.; Ma, X. C.: Démanche, L. J.; Hung, S.-Ch.: Luttrull, D. K.; Lee, S.-J.; Kerrigan, P. K. J. Am. Chem. Soc. 1993, 115, 11141.
31. Gust, D.; Moore, T. A.; Moore, A. L.; Lee, S.-J.; Bittersmann, E.; Luttrull, D. K.; Rehms, A. A.; DeGraziano, J. M.; Ma, X. C.; Gao, F.; Beiford, R. E.; Trier, T. T. Science 1990, 248, 199.
32. Small, G. J. Chem. Phys. 1995, 197, 239.
33. Skourtis, S. S.; Mukamel, S. Chem. Phys. 1995, 197, 367.
34. Bixon, M.; Jortner, J.; Michel-Beyerle, M. E. Chem. Phvs. 1995, 797, 389.
35. Thompson, M. A.; Schenter, G. K. J. Phys. Chem. 1995, 99, 6374.
36. Thompson, M. A.; Zerner, M. C. J. Am. Chem. Soc. 1991, 113, 8210.
37. Warshel, A.; Parson, W. W. Anna. Rev. Phvs. Chem. 1991, 42, 279.
38. Bixon, M.; Jortner, J. J. Phys Chem. 1986, 90, 3795.
39. Schulten, K.; Tesch, M. Chem. Phys. 1991, 158, 421.
40. Creighton, S.; Hwang, J.-K.; Warshel, A.; Parson, W. W.; Morris, J. Biochemistry 1988, 27, 774.
41. Parson, W. W.; Chu, Z.-T.; Warshel, A. Biochim. Biophvs. Ac/a 1990, 1017,251.
42. Marchi, M.; Gehlen, J. N.; Chandler, D.; Newton, M. J. -4m. Chem. Soc. 1993, 115, 4178.
43. Warshel, A.; Chu, Z. T.; Parson, W. W. J. Photochem. Photobiol. A 1994, 82, 123.
44. Chandler, D.; Gehlen, J. N.; Marchi, M. In Ultrafast Reaction Dynamics and Solvent Effects; Gauduel, Y., Rossky, P. J., Eds.; American Institute of Physics: New York, 1994; p 50.
45. Najbar, J.; Tachiya, M. J. Phys. Chem. 1994, 98, 199.
46. Fushiki, M.; Tachiya, M. J. Phys. Chem. 1994, 98, 10762.
47. Tachiya, M. J. Phys. Chem. 1993, 97, 5911.
48. Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Plm. 1983, 49, 347.
49. Böhm, H. J.; Lynden-Bell, R. M.; Madden, P. A.; McDonald, I. R. Mol. Phys. 1984, 51, 761.
50. Ohba, T.; Ikawa, S. Mol. Phys. 1991, 73, 999.
51. Al-Mubarak, A. S.; Del Mistro, G.; Lethbridge, P. G.; Abdul-Sattar, N.'Y.; Stace, A. J. Faraday Discuss. Chem. Soc. 1988, 86, 209.
52. Smith, W.; Fincham, D. CCP5 Program Library; Science and Research Council, Daresbury Laboratory: Warrington, UK, 1982.
53. Allen, M. P,; Tildesley, D. J. Computer Simulation of Liquids; Clarendon: Oxford, 1987; p 196.
54. Adams, D. J.; Dubey, G. S. J. Comput. Phys. 1987, 72, 156.
55. Maroncelli, M. J. Chem. Phys. 1991, 94, 2084.
56. Hilczer, M.; Tachiya, M. J. Mol. Liq. 1995, 64, 113.
57. Tachiya, M.; Hilczer,' M. In Ultrafast Reaction Dynamics and Solvent Effects; Gauduel, Y., Rossky, P. J., Eds.; American Institute of Physics: New York, 1994; p 447.
58. Motylewski, T.; Najbar, J.; Tachiya, M. To be published.
59. Maroncelli, M.; Kumar, P. V.; Papazyan, A.; Homg, M. L.; Rosenthal, S. J.; Fleming, G. R. In Ultrafast Réaction Dynamics and Solvent Effects; Gauduel, Y., Rossky, P. J., Eds.; American institute of Physics: New York, 1994; p 310.
60. Newton, M. D.; Sutin. N. Anna. Rev. Phys. Chem. 1984, 35, 437.
61. Miller, J. R. In Siipramolecular Photochemistry; Balzani, V., Ed.; Reidel: Dordrecht, 1987.
62. Calculating ko - n(y) for the D-A1-A2 triad, we have approximated the values of the reorganization energy ). obtained by MD simulations for several values of y by a polynomial of the form A(y) = 3.73675 + 0.008 16y - 0.000 55y-. The nonlinear regression has been performed using the standard Levenberg-Marquardt algorithm with the goodness of fit defined by the coefficient of determination r2 = 0.9976. The flat maximum of this polynomial within the considered interval of y is, however, not at y = 15° but at y = 7.4°.
63. Kim. H. J.: Hynes, J. T. J. Phys. Chem. 1990, 94. 2736.
64. Zhu, J.: Cukier. R. I. J. Chem Phys. 1995. 102. 8398.