Article ID Journal Published Year Pages File Type
5412935 Journal of Molecular Liquids 2010 7 Pages PDF
Abstract
We present a systematic method to access molecular factors and rate constants for self-exchange electron transfer reactions in solution using partial least squares and a number of chosen descriptors. In this work it is shown that the log response for the set of reactions considered can be mostly described in terms of the Intersecting State Model (ISM) when the nonadiabaticity of transfers involving electrons in σ*-orbitals is considered.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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