Theoretical Investigation of Excitation Energy Transfer Mechanism in Porphyrin Dimeric Array

概要

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We investigated the excitation energy transfer in a diphenylethyne-linked porphyrin dimeric array in which zinc porphyrin (ZnP) is linked to free-base porphyrin (FbP) by diphenylethyne. By carrying out quantum chemical calculations, we computed the excited-state potential energies for several structures on the reaction path for the ZnP rotation around the axis along a ZnP–diphenylethyne bond. The computations showed that the potential-energy curves of the initial and final electronic states that are formed by the electronic excitation of the ZnP and FbP moieties become close to each other while changing from the stable structure to the transition-state structure. The potential energy change at the initial electronic state from the reactant to the point where the two potential-energy curves are closest was also found to be small. These findings lead to the suggestion that the excitation energy transfer is caused by nonadiabatic interaction induced by the easy rotation of ZnP around the axis along a ZnP–diphenylethyne bond.
Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
2006-01-15