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• W1997373224 abstract "Electronic donor–acceptor communication in porphyrin-based molecular electronics is addressed theoretically. The order of the a1u and a2u frontier occupied orbitals has been proposed by others to affect excited energy transfer. We examined the effects of the nature and pattern of substituents upon analog monomer porphyrin orbitals using DFT (B3LYP/6-31G(d,p)) and the four-orbital model of porphyrin electronic structure. The excited state energy transfer rate was found to be very sensitive to these orbitals' contributions to porphyrin uv/visible absorptions (B- and Q-band). Ground state homodimer calculations validated the monomer results." @default.
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• W1997373224 date "2002-02-01" @default.
• W1997373224 modified "2023-09-27" @default.
• W1997373224 title "The role of frontier molecular orbital ordering on electronic communication in porphyrin arrays" @default.
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• W1997373224 doi "https://doi.org/10.1016/s0009-2614(01)01457-9" @default.
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