Molecular orbitals and electronic spectra of benzo-fused and related porphyrin analogues

Nagao Kobayashi, Hideo Konami

Research output: Contribution to journalArticlepeer-review

45 Citations (Scopus)

Abstract

Molecular orbital (MO) calculations of more than 60 porphyrinic π conjugated structures have been performed within the framework of the Pariser-Parr-Pople approximation. The results of a series of compounds are introduced and summarized in order to show how they vary depending on the systematic change in molecular structure. These are shown schematically or itemized. Our results are compared with the spectra of the corresponding known compounds and with the MO results reported by previous workers, if available. In addition, the results have continually been compared, where possible, with those of tetraazaporphyrin or phthalocyanine systems. In naphthalene- or anthracene-fused compounds, these molecule-centered orbitals often appear, and these are indicated using either triangles or circles in figures if they appear between HOMO - 3 and LUMO + 3 orbitals.

Original languageEnglish
Pages (from-to)233-255
Number of pages23
JournalJournal of Porphyrins and Phthalocyanines
Volume5
Issue number3
DOIs
Publication statusPublished - 2001 Mar

Keywords

  • Calculation
  • Electronic spectra
  • Energy level
  • Molecular orbital
  • Porphyrin

ASJC Scopus subject areas

  • Chemistry(all)

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