Magnetic circular dichroism spectroscopy and TD-DFT calculations of metal phthalocyanine anion and cation radical species

John Mack, Nagao Kobayashi, Martin J. Stillman

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)

Abstract

The results of INDO/s and TD-DFT calculations for neutral ZnPc(-2), unligated [ZnPc(-1)]+ and chloride anion ligated [(Cl)ZnPc(-1)] cation radicals, the [ZnPc(-3)]- radical anion and [ZnPc(-4)] 2- dianion species, performed on a set of B3LYP geometry optimizations are compared with magnetic circular dichroism spectral data. The two calculation methods predict spectra that are broadly similar. The TD-DFT calculations provide a significantly closer agreement with the experimental band centers in the UV region than was previously the case with INDO/s based calculations. The assignment of several key spectral features remains problematic, however, when band polarization information derived from magnetic circular dichroism spectroscopy is taken into consideration.

Original languageEnglish
Pages (from-to)1219-1237
Number of pages19
JournalJournal of Porphyrins and Phthalocyanines
Volume10
Issue number9-10
DOIs
Publication statusPublished - 2006 Jan 1

Keywords

  • INDO/s
  • MCD spectroscopy
  • Phthalocyanine
  • TD-DFT

ASJC Scopus subject areas

  • Chemistry(all)

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