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• W1981844110 startingPage "11146" @default.
• W1981844110 abstract "The mechanism for tyrosyl radical generation in the [Re(P-Y)(phen)(CO)3]PF6 complex is investigated with a multistate continuum theory for proton-coupled electron transfer (PCET) reactions. Both water and the phosphate buffer are considered as potential proton acceptors. The calculations indicate that the model in which the proton acceptor is the phosphate buffer species HPO(4)2- can successfully reproduce the experimentally observed pH dependence of the overall rate and H/D kinetic isotope effect, whereas the model in which the proton acceptor is water is not physically reasonable for this system. The phosphate buffer species HPO4(2-) is favored over water as the proton acceptor in part because the proton donor-acceptor distance is approximately 0.2 A smaller for the phosphate acceptor due to its negative charge. The physical quantities impacting the overall rate constant, including the reorganization energies, reaction free energies, activation free energies, and vibronic couplings for the various pairs of reactant/product vibronic states, are analyzed for both hydrogen and deuterium transfer. The dominant contribution to the rate arises from nonadiabatic transitions between the ground reactant vibronic state and the third product vibronic state for hydrogen transfer and the fourth product vibronic state for deuterium transfer. These contributions dominate over contributions from lower product states because of the larger vibronic coupling, which arises from the greater overlap between the reactant and product vibrational wave functions. These calculations provide insight into the fundamental mechanism of tyrosyl radical generation, which plays an important role in a wide range of biologically important processes." @default.
• W1981844110 created "2016-06-24" @default.
• W1981844110 creator A5037207994 @default.
• W1981844110 creator A5041302371 @default.
• W1981844110 creator A5079397709 @default.
• W1981844110 date "2007-08-18" @default.
• W1981844110 modified "2023-10-16" @default.
• W1981844110 title "Buffer-Assisted Proton-Coupled Electron Transfer in a Model Rhenium−Tyrosine Complex" @default.
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• W1981844110 doi "https://doi.org/10.1021/ja072708k" @default.
• W1981844110 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17705482" @default.
• W1981844110 hasPublicationYear "2007" @default.
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