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

    研究成果: Contribution to journalArticle査読

    13 被引用数 (Scopus)

    抄録

    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.

    本文言語英語
    ページ(範囲)495-498
    ページ数4
    ジャーナルChemical Physics Letters
    460
    4-6
    DOI
    出版ステータス出版済み - 7 30 2008

    All Science Journal Classification (ASJC) codes

    • 物理学および天文学(全般)
    • 物理化学および理論化学

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