Time-dependent density functional theory studies of the electronic absorption spectra of metallophthalocyanines of group IVA

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

Time-dependent density functional theory (TD-DFT) calculations were carried out in a comparative study of the electronic absorption spectra of lead(II) phthalocyaninate (PbPc), tin(II) phthalocyaninate (SnPc), tin(IV) dichlorophalocyaninate (PcSnCl2), germanium(II) phthalocyaninate (GePc), and germanium (TV) dichlorophalocyaninate (PcGeCl2) with the B3LYP method and LANL2DZ basis set. Our calculated bands correspond well with the experimental results. The electronic natures of all the bands in the absorption spectra are assigned and analyzed comparatively according to the calculated electronic transition contributions. With the increase of the dielectric constant from CHCl3, to DMSO, all the electronic absorption bands are somewhat red shift, consistent with the shift rules measured experimentally. The radius of the central metals has great influence to the absorption spectra, especially for the B bands. The influence of the radius of the central metals to the absorption spectra of PcSnCl2 and PcGeCl2 is smaller than to the spectra of the nonplanar MPcs (M = Pb, Sn, and Ge). Axial ligands also greatly changed the electronic absorption spectra due to the change of the orbital energy level and the molecular symmetry.

Original languageEnglish (US)
Pages (from-to)952-961
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number4
DOIs
StatePublished - Mar 15 2007

Keywords

  • Electronic absorption spectra
  • Electronic transition
  • Group IVA metals
  • Metal phthalocyaninate
  • TD-DFT calculations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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