Solvent reorganization entropy of electron transfer in polar solvents

Journal of Physical Chemistry A

Volumn 110, Issue 28, 2006, Pages 8857-8863

  Ghorai, Pradip K ^a   Matyushov, Dmitry V ^a  

^a ARIZONA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MICROSCOPIC SOLVATION; POLAR SOLVENTS; REORGANIZATION ENTROPY; SOLVENT REORGANIZATION;

ACETONITRILE; CHARGE TRANSFER DEVICES; COMPUTER SIMULATION; ENTROPY; MOLECULAR DYNAMICS; SOLVENTS;

ELECTRON TRANSITIONS;

EID: 33746892603     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp056261i     Document Type: Article

References (74)

1. Kubo, R.; Toyozawa, Y. Prog. Theor. Phys. 1955, 13, 160.
2. Marcus, R. A. Rev. Mod. Phys. 1993, 65, 599.
3. Lax, M. J. Chem. Phys. 1952, 20, 1752.
4. King, G.; Warshel, A. J. Chem. Phys. 1990, 93, 8682.
5. Tachiya, M. J. Phys. Chem. 1993, 97, 5911.
6. Hwang, J.-K.; Warshel, A. J. Am. Chem. Soc. 1987, 109, 715.
7. Kuharski, R. A.; Bader, J. S.; Chandler, D.; Sprik, M.; Klein, M. L.; Impey, R. W. J. Chem. Phys. 1988, 89, 3248.
8. Milischuk, A.; Matyushov, D. V. J. Phys. Chem. A 2002, 106, 2146.
9. Matyushov, D. V. J. Chem. Phys. 2000 120, 7532.
10. Yelle, R. B.; Ichiye, T. J. Phys. Chem. B 1997, 101, 4127.
11. Hartnig, C.; Koper, M. T. M. J. Chem. Phys. 2001, 115, 8540.
12. Blumberger, J.; Sprik, M.V. Phys. Chem. B 2005, 109, 6793.
13. Bader, J. S.; Berne, B. J. J. Chem. Phys. 1996, 104, 1293.
14. Matyushov, D. V.; Voth, G. A. J. Chem. Phys. 2000, 113, 5413.
15. Matyushov, D. V.; Voth, G. A. New developments in the theoretical description of charge-transfer reactions in condensed phases. In Reviews in Computational Chemistry, Vol. 18; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 2002.
16. Ando, K. J. Chem. Phys. 1997, 107, 4585.
17. Small, D. W.; Matyushov, D. V.; Voth, G. A. J. Am. Chem. Soc. 2003, 125, 7470.
18. Gupta, S.; Matyushov, D. V. J. Phys. Chem. A 2004, 108, 2087.
19. Barbara, P. F.; Meyer, T. J.; Ratner, M. A. J. Phys. Chem. 1996, 100, 13148.
20. Chen, P.; Meyer, T. J. Chem. Rev. 1998, 98, 1439.
21. Zimmt, M. B.; Waldeck, D. H. J. Phys. Chem. A 2003, 107, 3580.
22. Reynolds, L.; Gardecki, J. A.; Frankland, S. J. V.; Maroncelli, M. J. Phys. Chem. 1996, 100, 10337.
23. German, E. D.; Kuznetsov, A. M. Electrochim. Acta 1981, 26, 1595.
24. Lee, S.; Hynes, J. T. J. Chem. Phys. 1988, 88, 6853.
25. Brunschwig, B. S.; Ehrenson, S.; Sutin, N. J. Phys. Chem. 1986, 90, 3657.
26. Grampp, G.; Jaenicke, W. Ber. Bunsen-Ges. Phys. Chem. 1984, 88, 335. This paper does not directly report the slope of the reorganization energy vs temperature. The negative slope can be, however, extracted by combining the dependence of the rate on the Pekar factor with the rate temperature dependence.
27. Hupp, J. T.; Dong, Y.; Blackbourn, R. L.; Lu, H. J. Phys. Chem. 1993, 97, 3278.
28. Matyushov, D. V. Chem. Phys. 1993, 174, 199.
29. Perng, B.-C.; Newton, M. D.; Raineri, F. O.; Friedman, H. L. J. Chem. Phys. 1996, 104, 7153.
30. Perng, B.-C.; Newton, M. D.; Raineri, F. O.; Friedman, H. L. J. Chem. Phys. 1996, 104, 7177.
31. Vath, P.; Zimmt, M. B.; Matyushov, D. V.; Voth, G. A. J. Phys. Chem. B 1999, 103, 9130.
32. Raineri, F. O.; Friedman, H. L. Adv. Chem. Phys. 1999, 107, 81.
33. Milischuk, A. A.; Matyushov, D. V. J. Chem. Phys. 2005, 123, 044501.
34. Vath, P.; Zimmt, M. B. J. Phys. Chem. A 2000, 104, 2626.
35. Read, I.; Napper, A.; Zimmt, M. B.; Waldeck, D. H. J. Phys. Chem. A 2000, 104, 9385.
36. Liang, N.; Miller, J. R.; Closs, G. L. J. Am. Chem. Soc. 1989, 111, 8740. The negative slope of the reorganization energy vs temperature in a weakly polar solvent is obtained in this paper from the dielectric continuum estimate. The temperature correction of the solvent reorganization energy describes better the observed temperature dependence of the ET rate.
37. Elliott, C. M.; Derr, D. L.; Matyushov, D. V.; Newton, M. D. J. Am. Chem. Soc. 1998, 120, 11714.
38. Nelsen, S. F.; Ismagilov, R. F.; Gentile, K. E.; Powell, D. R. J. Am. Chem. Soc. 1999, 121, 7108.
39. Derr, D. L.; Elliott, C. M. J. Phys. Chem. A 1999, 103, 7888.
40. Zhao, X.; Burt, J. A.; Knorr, F. J.; McHale, J. L. J. Phys. Chem. A 2001, 105, 11110.
41. Wetzler, D. E.; Chesta, C.; Fernández-Prini, R.; Aramendía P. F. J. Phys. Chem. A 2002, 106, 2390.
42. Kawski, A.; Kikliński, B.; Bojarski, P. Chem. Phys. 2006, 320, 188.
43. Dong, Y.; Hupp, J. T. Inorg. Chem. 1992, 31, 3322.
44. Mertz, E. L. J. Phys. Chem. A 2005, 109, 44.
45. Coropceanu, V.; Lambert, C.; Nöll, G.; Brédas, J. L. Chem. Phys. Lett. 2003, 373, 153.
46. D'Alessandro, D. M.; Junk, P. C.; Keene, F. R. Supramolecular Chemistry 2005, 17, 529.
47. Carter, E. A.; Hynes, J. T. J. Chem. Phys. 1991, 94, 5961.
48. Straus, J. B.; Voth, G. A. J. Phys. Chem. 1993, 97, 7388.
49. Marchi, M.; Gehlen, J. N.; Chandler, D.; Newton, M. J. Am. Chem. Soc. 1993, 115, 4178.
50. Leontiev, I. V.; Basilevskii, M. V. Russ. J. Phys. Chem. 2005, 79, 419.
51. Ando, K. J. Chem. Phys. 2001, 115, 5228.
52. Kato, S.; Amatatsu, Y. J. Chem. Phys. 1990, 92, 7241.
53. Ando, K. J. Chem. Phys. 1994, 101, 2850.
54. Gray, C. G.; Gubbins, K. E. Theory of Molecular Liquids; Clarendon Press: Oxford, 1984.
55. Yu, H.-A.; Karplus, M. J. Chem. Phys. 1988, 89, 2366.
56. Guillot, B.; Guissani, Y. J. Chem. Phys. 1993, 99, 8075.
57. Ben-Amotz, D.; Raineri, F. O.; Stell, G. J. Phys. Chem. B 2005, 109, 6866.
58. Lazaridis, T. J. Phys. Chem. B 2000, 104, 4964.
59. Frisch, M. J.; Trucks, G. W.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G. GAUSSIAN 03; Pittsburgh, PA, 2003.
60. Donohue, J. Acta Crystallogr. 1956, 9, 960.
61. Farztdinov, V. M.; Schanz, R.; Kovalenko, S. A.; Ernsting, N. P. J. Phys. Chem. A 2000, 104, 11486.
62. Rashid, A. N. J. Mol. Struct. 2004, 681, 57.
63. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
64. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1996.
65. Forester, T. R.; Smith, W. The DL-POLY-2.0 Reference Manual, version 2.0; CCLRC, Daresbury Laboratory: Warrington, England, 1985.
66. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269.
67. H. J. Boehm, R. M. Lynden-Bell, P. A. M; McDonald, R. I. Mol. Phys. 1984, 51, 761.
68. Ladanyi, B. M.; Perng, B.-C. J. Phys. Chem. B 2002, 106, 6922.
69. DeLeeuw, S. W.; Perram, J. W.; Smith, E. R. Proc. R. Soc. London, Ser. A 1980, 373, 27.
70. Smith, W.; Forester, T. R. J. Mol. Graphics 1996, 14, 136-141.
71. Fonseca, T.; Ladanyi, B. M. J. Mol. Liq. 1994, 60, 1.
72. Geissler, P. L.; Chandler, D. J. Chem. Phys. 2000, 113, 9759.
73. Zhou, H.-X.; Szabo, A. J. Chem. Phys. 1995, 103, 3481.
74. Marcus, Y. The Properties of Solvents; Wiley: Chichester, 1998.