Detection of unusual ΔHOMO < ΔLUMO relationship in tetrapyrrolic cis- and trans-doubly N-confused porphyrins

Atsuya Muranaka, Shigetsugu Homma, Hiromitsu Maeda, Hiroyuki Furuta, Nagao Kobayashi

    Research output: Contribution to journalArticlepeer-review

    15 Citations (Scopus)

    Abstract

    A plus-to-minus MCD sign in ascending energy has been detected for the Q bands of the copper(III) complexes of doubly N-confused porphyrin (cis- and trans-1). An unusual ΔHOMO < ΔLUMO relationship for tetrapyrrolic porphyrins was calculated using the HF, DFT, and semi-empirical methods. By applying the Michl's perimeter model, the observed MCD pattern was successfully explained by the computational results.

    Original languageEnglish
    Pages (from-to)495-498
    Number of pages4
    JournalChemical Physics Letters
    Volume460
    Issue number4-6
    DOIs
    Publication statusPublished - Jul 30 2008

    All Science Journal Classification (ASJC) codes

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

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