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• W1989967874 abstract "Proton-coupled electron transfer (PCET) plays a vital role in many biological and chemical processes. PCET rate constant expressions are available for various well-defined regimes, and determining which expression is appropriate for a given system is essential for reliable modeling. Quantitative diagnostics have been devised to characterize the vibronic nonadiabaticity between the electron-proton quantum subsystem and the classical nuclei, as well as the electron-proton nonadiabaticity between the electrons and proton(s) within the quantum subsystem. Herein these diagnostics are applied to a model of the active site of the enzyme soybean lipoxygenase, which catalyzes a PCET reaction that exhibits unusually high deuterium kinetic isotope effects at room temperature. Both semiclassical and electronic charge density diagnostics illustrate vibronic and electron-proton nonadiabaticity for this PCET reaction, supporting the use of the Golden rule nonadiabatic rate constant expression with a specific form of the vibronic coupling. This type of characterization will be useful for theoretical modeling of a broad range of PCET processes." @default.
• W1989967874 created "2016-06-24" @default.
• W1989967874 creator A5037207994 @default.
• W1989967874 creator A5041302371 @default.
• W1989967874 date "2014-09-18" @default.
• W1989967874 modified "2023-09-27" @default.
• W1989967874 title "Probing Nonadiabaticity in the Proton-Coupled Electron Transfer Reaction Catalyzed by Soybean Lipoxygenase" @default.
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• W1989967874 doi "https://doi.org/10.1021/jz501655v" @default.
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