Simple Marcus-Theory-Type Model for Hydrogen-Atom Transfer/Proton-Coupled Electron Transfer
نویسندگان
چکیده
منابع مشابه
Optimal rates for electron transfer in Marcus theory.
We examine electron transfer between two quantum states in the presence of a dissipative environment represented as a set of independent harmonic oscillators. For this simple model, the Marcus transfer rates can be derived from the equations of motion for electronic operators and we show that these rates are associated to an explicit expression for the environment correlation time. We demonstra...
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A comparison of hydride, hydrogen atom, and proton-coupled electron transfer reactions is presented. Herein, hydride and hydrogen atom transfer refer to reactions in which the electrons and protons transfer between the same donor and acceptor, while proton-coupled electron transfer (PCET) refers to reactions in which the electrons and protons transfer between different centers. Within these def...
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Chemical reactions that involve net hydrogen atom transfer (HAT) are ubiquitous in chemistry and biology, from the action of antioxidants to industrial and metalloenzyme catalysis. This report develops and validates a procedure to predict rate constants for HAT reactions of oxyl radicals (RO(*)) in various media. Our procedure uses the Marcus cross relation (CR) and includes adjustments for sol...
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The Marcus cross relation provides a tool to calculate cross rates from the corresponding identity rates and the equilibrium constant. Assumptions made in deriving the Marcus cross relation and conclusions which can be drawn from agreement or disagreement between experimental and calculated cross rates are discussed. For a small variation in identity rate constants agreement between experimenta...
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Nitrogenase-catalyzed substrate reduction reactions require electron transfer between two component proteins, the iron (Fe) protein and the molybdenum-iron (MoFe) protein, in a reaction that is coupled to the hydrolysis of MgATP. In the present work, electron transfer (Marcus) theory has been applied to nitrogenase electron transfer reactions to gain insights into possible roles for MgATP in th...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2011
ISSN: 1948-7185
DOI: 10.1021/jz200021y