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

作者：Pereira Jorge C; Serpa Carlos; Arnaut Luis G; Formosinho Sebastiao J^*

来源：Journal of Molecular Liquids, 2010, 156(1): 3-9.

DOI：10.1016/j.molliq.2010.07.007

• Multivariate factor analysis
• Self-exchange electron transfer reaction
• ISM
• Marcus theory

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 sigma*-orbitals is considered.

• 出版日期2010-9-15