期刊
COORDINATION CHEMISTRY REVIEWS
卷 252, 期 3-4, 页码 384-394出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ccr.2007.07.019
关键词
proton-coupled electron transfer; proton transfer; electron transfer; hydrogen transfer
资金
- NIGMS NIH HHS [R01 GM056207-11, R37 GM056207, R01 GM056207] Funding Source: Medline
Theoretical studies of proton-coupled electron transfer (PCET) reactions for model systems provide insight into fundamental concepts relevant to bioenergetics. A dynamical theoretical formulation for vibronically nonadiabatic PCET reactions has been developed. This theory enables the calculation of rates and kinetic isotope effects, as well as the pH and temperature dependences, of PCET reactions. Methods for calculating the vibronic couplings for PCET systems have also been developed and implemented. These theoretical approaches have been applied to a wide range of PCET reactions, including tyrosyl radical generation in a tyrosine-bound rhenium polypyridyl complex, phenoxyl/phenol and benzyl/toluene self-exchange reactions, and hydrogen abstraction catalyzed by the enzyme lipoxygenase. These applications have elucidated some of the key underlying physical principles of PCET reactions. The tools and concepts derived from these theoretical studies provide the foundation for future theoretical studies of PCET in more complex bioenergetic systems such as Photosystem II. (c) 2007 Elsevier B.V. All rights reserved.
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