Theoretical Perspectives on Proton-Coupled Electron Transfer Reactions
作者： Sharon Hammes-Schiffer
DOI: 10.1021/AR9901117
关键词:
摘要: This Account presents a theoretical formulation for proton-coupled electron transfer reactions. The active electrons and transferring protons are treated quantum mechanically, the free energy surfaces obtained as functions of collective solvent coordinates corresponding to proton Rate expressions have been derived in relevant limits, methodology including dynamical effects protein has developed. framework allows predictions rates, mechanisms, kinetic isotope
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sci-hub.se 参考文章(24)
M. Bixon, Joshua Jortner, Electron transfer : from isolated molecules to biomolecules Advances in Chemical Physics. ,vol. 106, pp. 35- 202 ,(2007) , 10.1002/9780470141656.CH3
M.D. Newton, M.V. Basilevsky, I.V. Rostov, A frequency-resolved cavity model (FRCM) for treating equilibrium and non-equilibrium solvation energies. 2: Evaluation of solvent reorganization energies principles and practice of constraint programming. ,vol. 232, pp. 201- 210 ,(1998) , 10.1016/S0301-0104(98)00102-5
Jacopo Tomasi, Maurizio Persico, Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent Chemical Reviews. ,vol. 94, pp. 2027- 2094 ,(1994) , 10.1021/CR00031A013
Alexander Soudackov, Sharon Hammes-Schiffer, Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution Journal of Chemical Physics. ,vol. 113, pp. 2385- 2396 ,(2000) , 10.1063/1.482053
Daniel Borgis, James T. Hynes, Dynamical theory of proton tunneling transfer rates in solution: general formulation principles and practice of constraint programming. ,vol. 170, pp. 315- 346 ,(1993) , 10.1016/0301-0104(93)85117-Q
Claudia Turro, Chi K. Chang, George E. Leroi, Robert I. Cukier, Daniel G. Nocera, Photoinduced electron transfer mediated by a hydrogen-bonded interface Journal of the American Chemical Society. ,vol. 114, pp. 4013- 4015 ,(1992) , 10.1021/JA00036A081
Gerald T. Babcock, Mårten Wikström, Oxygen activation and the conservation of energy in cell respiration. Nature. ,vol. 356, pp. 301- 309 ,(1992) , 10.1038/356301A0
Jian-Yun Fang, Sharon Hammes-Schiffer, Proton-coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems Journal of Chemical Physics. ,vol. 106, pp. 8442- 8454 ,(1997) , 10.1063/1.473903
James P. Kirby, James A. Roberts, Daniel G. Nocera, Significant Effect of Salt Bridges on Electron Transfer Journal of the American Chemical Society. ,vol. 119, pp. 9230- 9236 ,(1997) , 10.1021/JA970176+
Paul F. Barbara, Thomas J. Meyer, Mark A. Ratner, Contemporary Issues in Electron Transfer Research The Journal of Physical Chemistry. ,vol. 100, pp. 13148- 13168 ,(1996) , 10.1021/JP9605663