Geometry and electronic structure of metal free porphyrazine, phthalocyanine and naphthalocyanine as well as their magnesium complexes

Xianxi Zhang, Yuexing Zhang, Jianzhuang Jiang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

47 Scopus citations

Abstract

A theoretical investigation of the fully optimized geometries and electronic structures of metal free porphyrazine, phthalocyanine and naphthalocyanine as well as their magnesium derivatives based on density functional theory has been conducted. The optimized geometry at density functional theory level for naphthalocyanine is reported for the first time. A comparison between the different molecules for the geometry, molecular orbital and atom charge is made. The substituent effect of extended π-electron conjugation on the molecular structure of these compounds is discussed.

Original languageEnglish (US)
Pages (from-to)103-108
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume673
Issue number1-3
DOIs
StatePublished - Mar 19 2004

Keywords

  • Density functional calculations
  • Naphthalocyanine
  • Phthalocyanine
  • Porphyrazine
  • Substituent effect

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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