Theoretical Simulations of Free Energy Relationships in Proton Transfer

Theoretical Simulations of Free Energy Relationships in Proton Transfer 

We begin by reviewing briefly some of the qualitative models for FERs before surveying some examples of simulated FERs for proton transfer (PT) reactions. These include molecular orbital (MO)-based studies of potential energy surfaces (PES) for gas-phase reactions and valence bond (VB)-based studies of free energy changes for reactions in condensed phases. 

Hydrogen-Transfer Reactions. Edited by J. X Hynes, J. P. Klinman, H. H. Limbach, and R. L. Schowen Copyright 2007 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 978-3-527-30777-7 

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I 7 9 Theoretical Simulations of Free Energy Relationships in Proton Transfer... 

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