The role of frontier molecular orbital ordering on electronic communication in porphyrin arrays

Hui Hsu Tsai, M. Cather Simpson

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

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.

Original languageEnglish
Pages (from-to)111-118
Number of pages8
JournalChemical Physics Letters
Volume353
Issue number1-2
DOIs
StatePublished - 13 Feb 2002

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