Electronic structures and molecular orbital calculations of oppositely dinaphthalo- and dianthraco-substituted D2h type metal-free phthalocyanine congeners

Osamu Matsushita, Atsuya Muranaka, Yayoi Kobayashi, Nagao Kobayashi

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Phthalocyanine congeners substituted with two naphthalene or anthracene units on opposite sides (1 and 2) have been synthesized and their spectroscopic properties investigated by electronic absorption and magnetic circular dichroism (MCD) spectroscopy in conjunction with quantum chemical calculations. These compounds exhibited several intense absorption peaks in the 600\2-900 nm region. The geometry of possible tautomers for these macrocycles were optimized at the density functional level (B3LYP/6-31G*), and the absorption spectra were reproduced using Hartree-Fock theory based on ZINDO/S Hamiltonian.

Original languageEnglish
Pages (from-to)321-329
Number of pages9
JournalHeterocycles
Volume74
Issue numberC
DOIs
Publication statusPublished - 2007 Dec 31

ASJC Scopus subject areas

  • Analytical Chemistry
  • Pharmacology
  • Organic Chemistry

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