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

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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

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All Science Journal Classification (ASJC) codes

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

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