Molecular factor analysis in self-exchange electron transfer reactions in solution

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. [ABSTRACT FROM AUTHOR]