Ab initio quantum chemical study of electron transfer in carboranes
The electron transfer (ET) properties of 10- and 12-vertex carboranes are investigated by the ab initio Hartree–Fock method within the Marcus-Hush (MH) two-state model and the Koopman theorem (KT) approach. The calculated value of the ET coupling matrix element, VAB, is consistently higher in the KT approach than in the MH two-state model. For the carborane molecules functionalized by –CH2 groups at C-vertices, VAB strongly depends on the relative orientation of the planes containing the terminal –CH2 groups. The predicted conformation dependence of VAB offers a molecular mechanism to control ET between two active centers in molecular systems.
Chemical Physics Letters
Pineda, A. C.,
Karna, S. P.
Ab initio quantum chemical study of electron transfer in carboranes.
Chemical Physics Letters,
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