Role of solvent dynamics in ultrafast photoinduced proton-coupled electron transfer reactions in solution

Journal of Physical Chemistry B

Volumn 114, Issue 38, 2010, Pages 12319-12332

  Hazra, Anirban ^a   Soudackov, Alexander V ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; DYNAMICS; ELECTRON TRANSITIONS; ELECTRONIC STATES; FREE ENERGY; PHOTOEXCITATION; PROTON TRANSFER; SOLVENTS;

DIELECTRIC CONSTANTS; DIELECTRIC CONTINUUM; DONOR AND ACCEPTOR; ELECTRON-PROTON TRANSFERS; FREE ENERGY SURFACE; GENERALIZED LANGEVIN EQUATION; GROUND ELECTRONIC STATE; LANGEVIN EQUATION; MODEL STUDY; MOLECULAR MOMENTS; NON EQUILIBRIUM; NONEQUILIBRIUM STATE; PHOTO-INDUCED; PROTON-COUPLED ELECTRON TRANSFER; PROTON-COUPLED ELECTRON TRANSFER REACTIONS; SOLUTE PROPERTIES; SOLVENT COORDINATES; SOLVENT DYNAMICS; SOLVENT PROPERTIES; SURFACE HOPPING METHODS; THEORETICAL FORMULATION; ULTRA-FAST; ULTRA-FAST DYNAMICS;

EQUATIONS OF MOTION;

EID: 77957173351     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1051547     Document Type: Article

References (72)

1. Hoganson, C. W.; Lydakis-Simantiris, N.; Tang, X.-S.; Tommos, C.; Warncke, K.; Babcock, G. T.; Diner, B. A.; McCracken, J.; Styring, S. Photosynth. Res. 1995, 46, 177
2. Tommos, C.; Tang, X.-S.; Warncke, K.; Hoganson, C. W.; Styring, S.; McCracken, J.; Diner, B. A.; Babcock, G. T. J. Am. Chem. Soc. 1995, 117, 10325
3. Gratzel, M. Nature 2001, 414, 338
4. Alstrum-Acevedo, J. H.; Brennaman, M. K.; Meyer, T. J. Inorg. Chem. 2005, 44, 6802
5. Sproviero, E. M.; Gascon, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. Curr. Opin. Struct. Biol. 2007, 17, 173
6. Prezhdo, O. V.; Duncan, W. R.; Prezhdo, V. V. Acc. Chem. Res. 2008, 41, 339
7. Magnuson, A.; Anderlund, M.; Johansson, O.; Lindblad, P.; Lomoth, R.; Polivka, T.; Ott, S.; Stensjo, K.; Styring, S.; Sundstrom, V.; Hammarstrom, L. Acc. Chem. Res. 2009, 42, 1899
8. Gust, D.; Moore, T. A.; Moore, A. L. Acc. Chem. Res. 2009, 42, 1890
9. Sjodin, M.; Styring, S.; Akermark, B.; Sun, L.; Hammarstrom, L. J. Am. Chem. Soc. 2000, 122, 3932
10. Sjodin, M.; Ghanem, R.; Polivka, T.; Pan, J.; Styring, S.; Sun, L.; Sundstrom, V.; Hammarstrom, L. Phys. Chem. Chem. Phys. 2004, 6, 4851
11. Reece, S. Y.; Nocera, D. G. J. Am. Chem. Soc. 2005, 127, 9448
12. Irebo, T.; Reece, S. Y.; Sjodin, M.; Nocera, D. G.; Hammarstrom, L. J. Am. Chem. Soc. 2007, 129, 15462
13. Concepcion, J. J.; Brennaman, M. K.; Deyton, J. R.; Lebedeva, N. V.; Forbes, M. D. E.; Papanikolas, J. M.; Meyer, T. J. J. Am. Chem. Soc. 2007, 129, 6968
14. Gagliardi, C. J.; Westlake, B. C.; Papanikolas, J. M.; Kent, C. A.; Paul, J. J.; Meyer, T. J. Coord. Chem. Rev. (2010), doi: 10.1016/jccr.2010.03.001.
15. Barzykin, A. V.; Frantsuzov, P. A.; Seki, K.; Tachiya, M. Solvent Effects in Nonadiabatic Electron Transfer Reactions: Theoretical Aspects. In Advances in Chemical Physics; Prigogine, I.; Rice, S. A., Eds.; Wiley Interscience: New York, 2002; Vol. 123, p 511.
16. Cukier, R. I.; Nocera, D. G. Annu. Rev. Phys. Chem. 1998, 49, 337
17. Huynh, M. H.; Meyer, T. J. Chem. Rev. 2007, 107, 5004
18. Mayer, J. M. Annu. Rev. Phys. Chem. 2004, 55, 363
19. Hammes-Schiffer, S.; Soudackov, A. V. J. Phys. Chem. B 2008, 112, 14108
20. Cukier, R. I. J. Phys. Chem. 1994, 98, 2377
21. Cukier, R. I. J. Phys. Chem. 1996, 100, 15428
22. Soudackov, A.; Hammes-Schiffer, S. J. Chem. Phys. 2000, 113, 2385
23. Hammes-Schiffer, S. Acc. Chem. Res. 2001, 34, 273
24. Cukier, R. I. Biochim. Biophys. Acta 2004, 1655, 37
25. Marcus, R. A. Annu. Rev. Phys. Chem. 1964, 15, 155
26. Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265
27. Calef, D. F.; Wolynes, P. G. J. Phys. Chem. 1983, 87, 3387
28. Basilevsky, M. V.; Chudinov, G. E. Mol. Phys. 1988, 65, 1121
29. Kim, H. J.; Hynes, J. T. J. Chem. Phys. 1992, 96, 5088
30. Bianco, R.; Timoneda, J. J.; Hynes, J. T. J. Phys. Chem. 1994, 98, 12103
31. Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864
32. Basilevsky, M. V.; Chudinov, G. E.; Newton, M. D. Chem. Phys. 1994, 179, 263
33. Soudackov, A.; Hammes-Schiffer, S. J. Chem. Phys. 1999, 111, 4672
34. Kobrak, M. N.; Hammes-Schiffer, S. J. Phys. Chem. B 2001, 105, 10435
35. Hatcher, E.; Soudackov, A.; Hammes-Schiffer, S. Chem. Phys. 2005, 319, 93
36. Hatcher, E.; Soudackov, A.; Hammes-Schiffer, S. J. Phys. Chem. B 2005, 109, 18565
37. Tully, J. C. J. Chem. Phys. 1990, 93, 1061
38. Hammes-Schiffer, S.; Tully, J. C. J. Chem. Phys. 1994, 101, 4657
39. Fang, J.-Y.; Hammes-Schiffer, S. J. Chem. Phys. 1997, 107, 5727
40. Fang, J.-Y.; Hammes-Schiffer, S. J. Chem. Phys. 1997, 106, 8442
41. Fang, J.-Y.; Hammes-Schiffer, S. J. Chem. Phys. 1997, 107, 8933
42. Venkataraman, C.; Soudackov, A. V.; Hammes-Schiffer, S. J. Chem. Phys. 2009, 131, 154502
43. Venkataraman, C.; Soudackov, A. V.; Hammes-Schiffer, S. J. Phys. Chem. C 2010, 114, 487
44. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley & Sons, Inc.: New York, 1991.
45. Schmitt, U. W.; Voth, G. A. J. Phys. Chem. B 1998, 102, 5547
46. Felderhof, B. U. J. Chem. Phys. 1977, 67, 493
47. Ovchinnikova, M. Y. Khim. Fiz. 1985, 4, 3
48. Hynes, J. T. J. Phys. Chem. 1986, 90, 3701
49. Zusman, L. D. Chem. Phys. 1980, 49, 295
50. Onodera, Y. J. Phys. Soc. Jpn. 1993, 62, 4104
51. Hazra, A.; Nooijen, M. Int. J. Quantum Chem. 2003, 95, 643
52. Basilevsky, M. V.; Chudinov, G. E. J. Chem. Phys. 1995, 103, 1470
53. Kim, S. Y.; Hammes-Schiffer, S. J. Chem. Phys. 2006, 124, 244102
54. Topaler, M.; Makri, N. J. Chem. Phys. 1994, 101, 7500
55. Izaguirre, J. A. Langevin Stabilisation of Multiscale Mollified Dynamics. In Multiscale Computational Methods in Chemistry and Physics; Brandt, A.; Binder, K.; Bernholc, J., Eds.; IOS Press: Amsterdam, The Netherlands, 2001; Vol. 117, p 34.
56. Vanden-Eijnden, E.; Ciccotti, G. Chem. Phys. Lett. 2006, 429, 310
57. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran 77: The Art of Scientific Computing, 2nd ed.; Cambridge University Press: New York, 1992.
58. Muller, U.; Stock, G. J. Chem. Phys. 1997, 107, 6230
59. Hack, M. D.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 7917
60. Schmidt, J. R.; Parandekar, P. V.; Tully, J. C. J. Chem. Phys. 2008, 129, 044104
61. Soudackov, A.; Hatcher, E.; Hammes-Schiffer, S. J. Chem. Phys. 2005, 122, 014505
62. Basilevsky, M. V.; Chudinov, G. E. Mol. Phys. 1990, 71, 461
63. Venkataraman, C.; Soudackov, A. V.; Hammes-Schiffer, S. J. Phys. Chem. C 2008, 112, 12386
64. Navrotskaya, I.; Soudackov, A. V.; Hammes-Schiffer, S. J. Chem. Phys. 2008, 128, 244712
65. Costentin, C. Chem. Rev. 2009, 108, 2145
66. Rips, I.; Jortner, J. J. Chem. Phys. 1987, 87, 2090
67. Basilevsky, M. V.; Soudackov, A. V.; Vener, M. V. Chem. Phys. 1995, 200, 87
68. Frohlich, H. Theory of dielectrics; Oxford University Press: New York, 1949.
69. Jarzeba, W.; Walker, G. C.; Johnson, A. E.; Kathlow, M. A.; Barbara, P. F. J. Phys. Chem. 1998, 92, 7039
70. Eisenberg, D.; Kauzmann, W. The Structure and Properties of Water; Oxford Press: London, 1969.
71. Castner, E. W., Jr.; Maroncelli, M.; Fleming, G. R. J. Chem. Phys. 1987, 86, 1090
72. Kalugin, O. N.; Chaban, V. V.; Kolesnik, Y. V. Russ. J. Phys. Chem. A 2006, 80, 1273