Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus’ Theory to Include an Effective Treatment of Tunneling Effects

[Image: see text] A multistep kinetic model in which solvent motion is treated in the framework of Marcus theory and the rates of the elementary electron transfer step are evaluated at full quantum mechanical level is proposed and applied to the calculation of the rates of intramolecular electron tr...

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Autores principales: Leo, Anna, Peluso, Andrea
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9549518/
https://www.ncbi.nlm.nih.gov/pubmed/36166392
http://dx.doi.org/10.1021/acs.jpclett.2c02343
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author Leo, Anna
Peluso, Andrea
author_facet Leo, Anna
Peluso, Andrea
author_sort Leo, Anna
collection PubMed
description [Image: see text] A multistep kinetic model in which solvent motion is treated in the framework of Marcus theory and the rates of the elementary electron transfer step are evaluated at full quantum mechanical level is proposed and applied to the calculation of the rates of intramolecular electron transfer reactions in rigidly spaced D–Br–A (D = 1,1′-biphenyl radical anion, Br = androstane) compounds, for five acceptors (A) in three organic solvents with different polarity. The calculated rates agree well with experimental ones, and their temperature dependence is almost quantitatively reproduced.
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spelling pubmed-95495182022-10-11 Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus’ Theory to Include an Effective Treatment of Tunneling Effects Leo, Anna Peluso, Andrea J Phys Chem Lett [Image: see text] A multistep kinetic model in which solvent motion is treated in the framework of Marcus theory and the rates of the elementary electron transfer step are evaluated at full quantum mechanical level is proposed and applied to the calculation of the rates of intramolecular electron transfer reactions in rigidly spaced D–Br–A (D = 1,1′-biphenyl radical anion, Br = androstane) compounds, for five acceptors (A) in three organic solvents with different polarity. The calculated rates agree well with experimental ones, and their temperature dependence is almost quantitatively reproduced. American Chemical Society 2022-09-27 2022-10-06 /pmc/articles/PMC9549518/ /pubmed/36166392 http://dx.doi.org/10.1021/acs.jpclett.2c02343 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Leo, Anna
Peluso, Andrea
Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus’ Theory to Include an Effective Treatment of Tunneling Effects
title Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus’ Theory to Include an Effective Treatment of Tunneling Effects
title_full Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus’ Theory to Include an Effective Treatment of Tunneling Effects
title_fullStr Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus’ Theory to Include an Effective Treatment of Tunneling Effects
title_full_unstemmed Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus’ Theory to Include an Effective Treatment of Tunneling Effects
title_short Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus’ Theory to Include an Effective Treatment of Tunneling Effects
title_sort electron transfer rates in polar and non-polar environments: a generalization of marcus’ theory to include an effective treatment of tunneling effects
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9549518/
https://www.ncbi.nlm.nih.gov/pubmed/36166392
http://dx.doi.org/10.1021/acs.jpclett.2c02343
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AT pelusoandrea electrontransferratesinpolarandnonpolarenvironmentsageneralizationofmarcustheorytoincludeaneffectivetreatmentoftunnelingeffects

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