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- W2091419887 abstract "The electronic coupling elements (ECEs) in the long-range intramolecular electron transfer systems with porphyrin−benzoquinone donor/acceptor groups linked by organic spacers are investigated theoretically. A method for calculating the electronic coupling element is developed based on ab initio molecular orbital theory. The ECEs are expressed in terms of the Hamiltonian matrix elements of singly excited configuration interaction wave functions with the localized donor, acceptor, and spacer orbitals. Compared to the hole transfer mechanism, the electron transfer through the unoccupied spacer orbitals is found to be the responsible mechanism in the present systems. The ECEs are examined by the decomposition and pathway analysis methods. The results were that (a) the ECEs strongly depend on the geometries of spacer molecules, (b) the through bond type interaction involving the π* orbitals of benzene parts in the spacers gives significant contributions to the ECEs, and (c) the interference between the electron pathways plays an important role in determining the ECEs." @default.
- W2091419887 created "2016-06-24" @default.
- W2091419887 creator A5043143316 @default.
- W2091419887 creator A5077044982 @default.
- W2091419887 date "1998-04-01" @default.
- W2091419887 modified "2023-09-27" @default.
- W2091419887 title "Theoretical Study of Intramolecular Long-Range Electron Transfer Reactions between Porphyrin and Benzoquinone: Ab Initio Calculations of Electronic Coupling Element" @default.
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- W2091419887 doi "https://doi.org/10.1021/jp971978u" @default.
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