Model proton-coupled electron transfer reactions in solution: Predictions of rates, mechanisms, and kinetic isotope effects

Journal of Physical Chemistry A

Volumn 104, Issue 41, 2000, Pages 9370-9384

  Decernez, Hélène ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CHARGE TRANSFER; CHEMICAL REACTIONS; CONTINUUM MECHANICS; DIELECTRIC MATERIALS; ELECTRONS; ISOTOPES; REACTION KINETICS; SOLVENTS;

KINETIC ISOTOPE EFFECTS; PROTON-COUPLED ELECTRON TRANSFER REACTIONS;

PROTONS;

EID: 0034299613     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001967s     Document Type: Article

References (48)

1. Babcock, G. T.; Barry, B. A.; Debus, R. J.; Hoganson, C. W.; Atamian, M.; McIntosh, L.; Sithole, I.; Yocum, C. F. Biochemistry 1989, 28, 9557.
2. Okamura, M. Y.; Feher, G. Annu. Rev. Biochem. 1992, 61, 861.
3. Kirmaier, C.; Holten, D. The Photosynthetic Bacterial Reaction Center -Structure and Dynamics, Plenum: New York, 1988.
4. Wikstrom, M. Nature 1989, 338, 776.
5. Babcock, G. T.; Wikstrom, M. Nature 1992, 550, 301.
6. Malmstrom, B. G. Acc. Chem. Res. 1993, 26, 332.
7. Therien, M. J.; Selman, M.; Gray, H. B.; Chang, I.-J.; Winkler, J. R. J. Am. Chem. Soc. 1990, 112, 2420.
8. Onuchic, J. N.; Beratan, D. N. J. Chem. Phys. 1990, 92, 722.
9. Siegbahn, P. E. M.; Eriksson, L.; Himo, F.; Pavlov, M. J. Phys. Chem. B1998, 102, 10622.
10. Sjoberg, B. M.; Ekberg, M.; Persson, A.; Sahlin, M. J. Inorg. Biochem. 1999, 74, 51.
11. Hirst, J.; Duff, J. L. C.; Jameson, G. N. L.; Kemper, M. A.; Burgess, B. K.; Armstrong, F. A. J. Am. Chem. Soc. 1998, 120, 7085.
12. Marcus, R. A. Annu. Rev. Phys. Chem. 1964, 15, 155.
13. Ulstrup, J. Charge-Transfer Processes in Condensed Media; Springer-Verlag: Berlin, 1979.
14. Birge, R. R. Annu. Rev. Phys. Chem. 1990, 41, 683.
15. Durr, H.; Bouas-Laurent, H. Photochromism: Molecules and Systems. Studies in Organic Chemistry 40; Elsevier: Amsterdam, 1990.
16. Cukier, R. I.; Nocera, D. G. Annu. Rev. Phys. Chem. 1998, 49, 337.
17. Turro, C.; Chang, C. K.; Leroi, G. E.; Cukier, R. I.; Nocera, D. G. J. Am. Chem. Soc. 1992, 114, 4013.
18. Roberts, J. A.; Kirby, J. P.; Nocera, D. G. J. Am. Chem. Soc. 1995, 117, 8051.
19. Kirby, J. P.; Roberts, J. A.; Nocera, D. G. J. Am. Chem. Soc. 1997, 119, 9230.
20. Binstead, R. A.; Moyer, B. A.; Samuels, G. J.; Meyer, T. J. J. Am. Chem. Soc. 1981, 103, 2897.
21. Binstead, R. A.; Meyer, T. J. J. Am. Chem. Soc. 1987, 109, 3287.
22. Binstead, R. A.; McGuire, M. E.; Dovletoglou, A.; Seok, W. K.; Roecker, L. E.; Meyer, T. J. J. Am. Chem. Soc. 1992, 114, 173.
23. Binstead, R. A.; Stultz, L. K.; Meyer, T. J. Inorg. Chem. 1995, 34, 546.
24. Farrer, B. T.; Thorp, H. H. Inorg. Chem. 1999, 38, 2497.
25. Roth, J. P.; Lovel, S.; Mayer, J. M. J. Am. Chem. Soc. 2000, 122, 5486.
26. Soudackov, A. V.; Hammes-Schiffer, S. J. Chem. Phys. 1999, 111, 4672.
27. Soudackov, A. V.; Hammes-Schiffer, S. J. Am. Chem. Soc. 1999, 121, 10598.
28. Soudackov, A. V.; Hammes-Schiffer, S. J. Chem. Phys. 2000, 115, 2385.
29. Hammes-Schiffer, S. Proton-Coupled Electron Transfer. In Electron Transfer in Chemistry: Principles, Theories, Methods, and Techniques; Balzani, V., Ed.; Wiley-VCH: Weinheim, Germany, 2001; Vol. I.
30. Cukier, R. I. J. Phys. Chem. 1994, 98, 2377.
31. Zhao, X. G.; Cukier, R. I. J. Phys. Chem. 1995, 99, 945.
32. Cukier, R. I. J. Phys. Chem. 1995, 99, 16101;
33. Cukier, R. I. J. Phys. Chem. 1996, 100, 15428.
34. Bianco, R.; Hynes, J. T. J. Chem. Phys. 1995, 102, 7864, 7885.
35. Basilevsky, M. V.; Chudinov, G. E.; Newton, M. D. Chem. Phys. 1994, 179, 263-278.
36. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley: New York, 1991.
37. Kim, H. J.; Hynes, J. T. J. Chem. Phys. 1992, 96, 5088-5110.
38. Zusman, L. D. Chem. Phys. 1980, 49, 295.
39. Calef, D. F.; Wolynes, P. G. J. Phys. Chem. 1983, 87, 3387.
40. Newton, M. D.; Friedman, H. L. J. Chem. Phys. 1988, 88, 4460.
41. Liu, Y.-P.; Newton, M. D. J. Phys. Chem. 1995, 99, 12382.
42. Hanggi, P.; Talkner, P.; Borkovec, M. Rev. Mod. Phys. 1990, 62, 251.
43. Schmitt, U.; Voth, G. A. J. Chem. Phys. 1999, 111, 9361. The complete multistate EVB potential in this reference includes the interactions of the off-diagonal densities with the solvent. In the present paper, however, we use this EVB potential to describe only the two-state gas-phase protonated water dimer for which this interaction is not relevant. In other words, this EVB potential is used only as a tool to derive the functional form of the potential for our gas phase VB model for PCET. The interactions of the off-diagonal densities with the dielectric continuum solvent are neglected in the multistate continuum theory described in the present paper. This approximation allows us to obtain free energy surfaces as functions of only two scalar solvent coordinates for PCET reactions.
44. Henderson, T. M.; Cave, R. J. J. Chem. Phys. 1998, 109, 7414.
45. Westheimer, F. H.; Kirkwood, J. G. J. Chem. Phys. 1938, 6, 513.
46. Marcus, Y. Ion Salvation; John Wiley: New York, 1985.
47. Newton, M. D.; Sutin, N. Annu. Rev. Phys. Chem. 1984, 55, 437.
48. Barbara, P. F.; Meyer, T. J.; Ratner, M. A. J. Phys. Chem. 1996, 100, 13148.