Proton-Coupled Electron Transfer: Moving Together and Charging Forward

Hammes-Schiffer, Sharon

doi:10.1021/jacs.5b04087

Title: Proton-Coupled Electron Transfer: Moving Together and Charging Forward

Journal Article · Thu Jun 25 00:00:00 EDT 2015 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.5b04087· OSTI ID:1223160

Hammes-Schiffer, Sharon ^[1]

Department of Chemistry, University of Illinois at Urbana−Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, United States

Proton-coupled electron transfer (PCET) is ubiquitous throughout chemistry and biology. This Perspective discusses recent advances and current challenges in the field of PCET, with an emphasis on the role of theory and computation. The fundamental theoretical concepts are summarized, and expressions for rate constants and kinetic isotope effects are provided. Computational methods for calculating reduction potentials and pKa’s for molecular electrocatalysts, as well as insights into linear correlations and non-innocent ligands, are also described. In addition, computational methods for simulating the nonadiabatic dynamics of photoexcited PCET are discussed. Representative applications to PCET in solution, proteins, electrochemistry, and photoinduced processes are presented, highlighting the interplay between theoretical and experimental studies. The current challenges and suggested future directions are outlined for each type of application, concluding with an overall view to the future.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Molecular Electrocatalysis (CME)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Institutes of Health (NIH); US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: AC05-76RL01830; CHE-1361293; GM056207; CHE-1305124; FA9550-14-1-0295

OSTI ID:: 1223160

Alternate ID(s):: OSTI ID: 1386032

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Vol. 137 Journal Issue: 28; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 294 works

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Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States Sirjoosingh, Andrew; Hammes-Schiffer, Sharon The Journal of Physical Chemistry A, Vol. 115, Issue 11 https://doi.org/10.1021/jp111210c	journal	March 2011
Electrochemical concerted proton and electron transfers. Potential-dependent rate constant, reorganization factors, proton tunneling and isotope effects Costentin, Cyrille; Robert, Marc; Savéant, Jean-Michel Journal of Electroanalytical Chemistry, Vol. 588, Issue 2 https://doi.org/10.1016/j.jelechem.2005.12.027	journal	March 2006
Extremely Elevated Room-Temperature Kinetic Isotope Effects Quantify the Critical Role of Barrier Width in Enzymatic C–H Activation Hu, Shenshen; Sharma, Sudhir C.; Scouras, Alexander D. Journal of the American Chemical Society, Vol. 136, Issue 23 https://doi.org/10.1021/ja502726s	journal	May 2014

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Title: Proton-Coupled Electron Transfer: Moving Together and Charging Forward

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