"Theoretical Study of Solvent Effects on the Electronic Coupling Elemen" by Robert J. Cave, Marshall D. Newton et al.
 

Document Type

Article

Department

Chemistry (HMC)

Publication Date

1995

Abstract

The recently developed generalized Mulliken-Hush approach for the calculation of the electronic coupling matrix element for electron-transfer processes is applied to two rigidly linked donor-bridge-acceptor systems having dimethoxyanthracene as the donor and a dicarbomethoxycyclobutene unit as the acceptor. The dependence of the electronic coupling matrix element as a function of bridge type is examined with and without solvent molecules present. For clamp-shaped bridge structures solvent can have a dramatic effect on the electronic coupling matrix element. The behavior with variation of solvent is in good agreement with that observed experimentally for these systems.

Rights Information

© 1995 American Chemical Society

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