Abstract
Density Functional Theory (DFT) and Time Dependent DFT (TDDFT) calculations have been carried out on a series of Donor-Bridge-Acceptor (DBA) systems, where the bridges are π-conjugated molecular wires. In these systems a lack of strong dependence of the charge-transfer (CT) rate on large variations in the D-A distance has been observed. The results show that a suitably defined length, Reff, shows significantly smaller variation over the different bridges which have widely varying geometrical lengths. The distance Reff is determined on the basis of application of a modified Mulliken’s formula for the CT energies and comparison to those calculated by TDDFT.
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