Comparative density functional theory study of the structures and properties of metallophthalocyanines of group IV B

Yuexing Zhang, Xianxi Zhang, Zhongqiang Liu, Hui Xu, Jianzhuang Jiang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

Density functional theory (DFT) calculations were carried out to comparatively describe the molecular structures, molecular orbital energy gaps, atomic charges, infrared (IR) and Raman spectra of lead phthalocyaninate (PbPc), tin phthalocyaninate (SnPc), germanium phthalocyaninate (GePc), tin (IV) dichlorophthalocyaninate (PcSnCl 2 ), and germanium (IV) dichlorophthalocyaninate (PcGeCl 2 ). The calculated structural data and the simulated IR spectrum of PbPc correspond well with the experimental result. The important effects of axial ligands and ionic radius of metal center to the molecular structures, molecular orbital and atomic charges are described, and the metal-sensitive peaks in the IR and Raman spectra are identified by comparative study of the five complexes with different central metals and axial ligands.

Original languageEnglish (US)
Pages (from-to)289-298
Number of pages10
JournalVibrational Spectroscopy
Volume40
Issue number2
DOIs
StatePublished - Mar 17 2006

Keywords

  • Density functional calculations
  • IR spectra
  • Metal phthalocyaninate
  • Molecular orbital
  • Raman spectra

ASJC Scopus subject areas

  • Spectroscopy

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