화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.49, 17501-17504, 1995
Theoretical-Study of Solvent Effects on the Electronic Coupling Matrix Element in Rigidly Linked Donor-Acceptor Systems
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.