Charge and spin transfer and optical properties in conducting porphyrin compounds

X. L. Liang*, S. Flores, D. E. Ellis, B. M. Hoffman, R. L. Musselman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

Anisotropic materials made from stacked macrocycles have potential applications as organic conductors and nonlinear optical materials. Using self-consistent-field local density theory, we have been exploring the ground and excited state electronic structures of metal substituted tetraazaporphyrins, phthalocyanines, and tetrabenzoporphyrins. The calculated and measured polarized optical absorption peaks are in satisfactory agreement. The theoretical dipole oscillator strengths provide absolute intensities for verification of transition assignments, which are helpful for identifying low-lying states and excitation mechanisms.

Original languageEnglish (US)
Pages (from-to)403-417
Number of pages15
JournalThe Journal of Chemical Physics
Volume95
Issue number1
DOIs
StatePublished - 1991

ASJC Scopus subject areas

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

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