MCD spectroscopy and TD-DFT calculations of a naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer

John Mack, Xu Liang, Tatiana V. Dubinina, Larisa G. Tomilova, Tebello Nyokong, Nagao Kobayashi

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

Magnetic circular dichroism (MCD) spectroscopy and TD-DFT calculations are used to analyze the electronic structure and optical properties of an alkyl-substituted naphthalene-ring-bridged coplanar binuclear phthalocyanine dimer. An analysis of the MCD spectrum of the naphthalene-ring-bridged dimer relative to those of benzene-bridged compounds reported previously, demonstrates that there is a significantly weaker interaction between the two phthalocyanine rings. TD-DFT results obtained using the B3LYP functional with 6-31G basis sets were found to be problematic. Closer agreement with the experimental data is obtained when the CAM-B3LYP functional is used instead. The naphthalene-ring- bridged compound is found to be unsuitable for use as a photosensitizer for the formation of singlet oxygen, because the ΦT values are negligible.

Original languageEnglish
Pages (from-to)489-500
Number of pages12
JournalJournal of Porphyrins and Phthalocyanines
Volume17
Issue number6-7
DOIs
Publication statusPublished - 2013

Keywords

  • MCD spectrocopy
  • TD-DFT calculations
  • phthalocyanine

ASJC Scopus subject areas

  • Chemistry(all)

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