Electronic structure of metal-free phthalocyanine: A valence effective Hamiltonian theoretical study

E. Ortí*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

111 Scopus citations

Abstract

We present a valence effective Hamiltonian (VEH) nonempirical investigation of the electronic properties of metal-free phthalocyanine. The valence one-electron energy levels are related to those of the phthalocyanine components: benzene, pyrrole, and isoindole. From the electronic structure standpoint, phthalocyanine has to be viewed as formed by joining four benzene moieties to the central carbon-nitrogen ring rather than by combining four isoindole units through nitrogen bridges. Comparison of the VEH density-of-valence-states curves with the experimental ultraviolet photoelectron spectroscopy (UPS) data is quantitatively excellent and allows for a complete interpretation of the experimental spectra.

Original languageEnglish (US)
Pages (from-to)1009-1016
Number of pages8
JournalThe Journal of chemical physics
Volume89
Issue number2
DOIs
StatePublished - Jan 1 1988

ASJC Scopus subject areas

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

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