Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents

Chemical Physics

Volumn 319, Issue 1-3, 2005, Pages 4-15

  Leontyev, I V ^a   Tovmash, A V ^a   Vener, M V ^a   Rostov, I V ^b   Basilevsky, M V ^a  

^a KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

Electron transfer; Inertial polarization; Inertialess polarization; Molecular dynamical simulation; Reorganization energy

Indexed keywords

EID: 28644450607     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2005.03.037     Document Type: Article

References (75)

1. J. Tomasi, and M. Persico Chem. Rev. 94 1994 2027
2. C.J. Cramer, and D.G. Truhlar Chem. Rev. 99 1999 2161
3. J. Tomasi, R. Cammi, B. Mennucci, C. Cappelli, and S. Corni Phys. Chem. Chem. Phys. 4 2002 5697
4. F. Javier Luque, C. Curutchet, J. Munoz-Muriedas, A. Bidon-Chanal, I. Soteras, A. Morreale, J.L. Gelpi, and M. Orozco Phys. Chem. Chem. Phys. 5 2003 3827
5. G.N. Chuev, and M.V. Basilevsky Usp. Chim. 72 2003 827 (English version: G.N. Chuev, M.V. Basilevsky, Russ. Chem. Rev. 72 (2003) 735)
6. R.A. Marcus, and N. Sutin Biochem. Biophys. Acta 811 1985 265
7. M.V. Basilevsky, G.E. Chudinov, and M.D. Newton Chem. Phys. 179 1994 263
8. Y.-P. Liu, and M.D. Newton J. Phys. Chem. 99 1995 12382
9. M.V. Basilevsky, G.E. Chudinov, I.V. Rostov, Y.-P. Liu, and M.D. Newton J. Mol. Structr. - THEOCHEM 371 1996 191
10. I.V. Kurnikov, L.D. Zusman, M.G. Kurnikova, R.S. Farid, and D.N. Beratan J. Am. Chem. Soc. 119 1997 5690
11. K. Kumar, I.V. Kurnikov, D.N. Beratan, D.H. Waldeck, and M.B. Zimmt J. Phys. Chem. A 102 1998 5529
12. M.V. Basilevsky, I.V. Rostov, and M.D. Newton Chem. Phys. 232 1998 189
13. M.D. Newton, I.V. Rostov, and M.V. Basilevsky Chem. Phys. 232 1998 201
14. E.L. Mertz, V.A. Tikhomirov, and L.I. Krishtalik J. Phys. Chem. A 101 1997 3433
15. E.L. Mertz, E.D. German, A.M. Kuznetsov, and L.I. Krishtalik Chem. Phys. 215 1997 355
16. I.V. Rostov, M.V. Basilevsky, and M.D. Newton L.G. Pratt G. Hummer Simulation of electrostatic interactions in solution 1999 AIP New York 331
17. M.B. Zimmt, and D.H. Waldeck J. Phys. Chem. A 107 2003 3580
18. I.V. Leontyev, M.V. Basilevsky, and M.D. Newton Theor. Chem. Acc. 111 2004 110
19. P. Vath, M.B. Zimmt, D.V. Matyushov, and G.A. Voth J. Phys. Chem. B. 103 1999 9130
20. D.V. Matyushov J. Chem. Phys. 120 2004 7532
21. M. Marchi, J.N. Gehlen, D. Chandler, and M. Newton J. Am. Chem. Soc. 115 1993 4178
22. I. Muegg, P.X. Qi, A.J. Wand, Z.T. Chu, and A. Warshel J. Phys. Chem. B 101 1997 825
23. L.W. Ungar, M.D. Newton, and G.A. Voth J. Phys. Chem. B 103 1999 7367
24. H. Sato, and F. Hirata J. Phys. Chem. A 106 2002 2300
25. H. Sato, Y. Kobori, S. Tero-Kabota, and F. Hirata J. Chem. Phys. 119 2003 2753
26. H. Sato, Y. Kobori, S. Tero-Kabota, and F. Hirata J. Phys. Chem. B 108 2004 11709
27. S.I. Pekar Untersuchungen über die Electronentheorie der Kristalle 1954 Akademic Verlag Berlin
28. M.A. Vorotyntsev, and A.A. Kornyshev Electrostatics of media with the spatial dispersion 1993 Nauka Moscow
29. A.A. Kornyshev R.R. Dogonadze E. Kalman A.A. Kornyshev J. Ulstrup The chemical physics of solvation, Part A 1986 Elsevier Amsterdam 77
30. R.R. Dogonadze, A.A. Kornyshev, and A.M. Kuznetsov Theor. Math. Phys. 15 1973 127 (in Russian)
31. M.A. Vorotyntsev J. Phys. C: Solid State Phys. 11 1978 3323
32. M.V. Basilevsky, and D.F. Parsons J. Chem. Phys. 105 1996 3734
33. M.A. Kuznetsov, J. Ulstrup, and M.A. Vorotyntsev R.R. Dogonadze E. Kalman A.A. Kornyshev J. Ulstrup The chemical physics of solvation, Part C 1986 Elsevier Amsterdam 163
34. A.A. Kornyshev, A.M. Kuznetsov, D.K. Phelp, and M.J. Weaver J. Chem. Phys. 91 1989 7159
35. A.A. Kornyshev, A.I. Rubinshtein, and M.A. Vorotyntsev J. Phys. C: Solid State Phys. 11 1978 3307
36. S.W. Rick, S.J. Stuart, and B.J. Berne J. Chem. Phys. 101 1994 6141
37. S.J. Stuart, and B.J. Berne J. Phys. Chem. 100 1996 11934
38. S.W. Rick, and B.J. Berne J. Phys. Chem. B 101 1997 10488
39. S.W. Rick J. Chem. Phys. 114 2001 2276
40. G.A. Kaminski, H.A. Stern, B.J. Berne, R.A. Friesner, Y.X.X. Cao, R.B. Murphy, R. Zhou, and T.A. Halgren J. Comp. Chem. 23 2002 1515
41. M. Neumann, and O. Steinhauser Chem. Phys. Lett. 106 1984 563
42. D. Levesque, J.J. Weis, and G.N. Patey Mol. Phys. 51 1984 333
43. S.T. Russell, and A. Warshel J. Mol. Biol. 185 1985 389
44. J.A.C. Rullmann, and P.T. van Duijnen Mol. Phys. 63 63 1988 451
45. P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson Mol. Phys. 68 1989 563
46. M. Sprik, and M.L. Klein J. Chem. Phys. 89 1988 7556
47. M. Sprik, M.L. Klein, and K. Watanabe J. Phys. Chem. 94 1990 6483
48. K. Ando J. Chem. Phys. 106 1997 116
49. K. Ando J. Chem. Phys. 114 2001 9040
50. K. Ando J. Chem. Phys. 114 2001 9470
51. I.V. Leontyev, M.V. Vener, I.V. Rostov, M.V. Basilevsky, and M.D. Newton J. Chem. Phys. 119 2003 8024
52. M.V. Vener, I.V. Leontyev, and M.V. Basilevsky J. Chem. Phys. 119 2003 8038
53. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, J. Hermans, in: B. Pullman, D. Reidel, Intermolecular Forces, Dordrecht, 1981, p. 331.
54. M.V. Vener, I.V. Leontyev, Yu.A. Dyakov, M.V. Basilevsky, and M.D. Newton J. Phys. Chem. B 106 2002 13078
55. G.L. Closs, L.T. Calcaterra, N.J. Green, K.W. Penfield, and J.R. Miller J. Phys. Chem. 90 1986 3673
56. M.D. Johnson, J.R. Miller, N.S. Green, and G.L. Closs J. Phys. Chem. 93 1989 1173
57. G.L. Closs, and J.R. Miller Science 240 1988 440
58. M.V. Basilevsky, G.E. Chudinov, D.V. Napolov, and L.M. Timofeeva Chem. Phys. 173 1993 345
59. M.J. Frisch, G.W. Trucks, and H.B. Schlegel Gaussian-03 (Revision B.03) 2003 Gaussian Inc. Pittsburgh, PA
60. C.M. Breneman, and K.B. Wiberg J. Comp. Chem. 11 1990 361
61. W.F. van Gunsteren, S.R. Billeter, A.A. Eising et al., Biomolecular Simulation: The GROMOS96 Manual and User Guide, vdf Hochschulverlag AG an der ETH Zürich and BIOMOS b.v.: Zürich, Groningen, 1996.
62. I.G. Tironi, R. Sperb, P.E. Smith, and W.F. van Gunsteren J. Chem. Phys. 102 1995 5451
63. H.J.C. Berendsen, D. van der Spoel, and R. van Drunen Comp. Phys. Commun. 91 1995 43
64. E. Lindahl, B. Hess, and D. van der Spoel J. Mol. Mod. 7 2001 306
65. I. Benjamin J. Chem. Phys. 97 1992 1432
66. P. Vath, and M.B. Zimmt J. Phys. Chem. A 104 2000 2626
67. G.S. Kell J. Chem. Eng. Data 20 1975 97
68. M.G. Kuźmin, E.V. Dolotova, and I.V. Soboleva Russ. J. Phys. Chem. 76 2002 1109
69. C. Oostenbrink, A. Villa, A.E. Mark, and W.F. van Gunsteren J. Comput. Chem. 25 2004 1656
70. M. Kawata, S. Ten-no, S. Kato, and F. Hirata Chem. Phys. 203 1996 53
71. W.L. Jorgensen BOSS, Version 4.2. Biochemical and Organic Simulation System. User's Manual for Unix, Linux and Windows 2000 Yale University New Haven Connecticut
72. P.V. Kumar, and M. Maroncelli J. Chem. Phys. 103 1995 3038
73. G.S. Del Buono, F.E. Figuirido, and R.M. Levy Chem. Phys. Lett. 263 1996 521
74. S. Nugent, and B.M. Ladanyi J. Chem. Phys. 120 2004 874
75. R.M. Levy, M. Belhadj, and D.B. Kitchen J. Chem. Phys. 95 1991 3627