Structures and properties of 2,3,9,10,16,17,23,24-octasubstituted phthalocyaninato-lead complexes: The substitutional effect study on the basis of density functional theory calculations

Xue Cai, Yuexing Zhang, Xianxi Zhang*, Jianzhuang Jiang

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

34 Scopus citations

Abstract

Density functional theory (DFT) and time-dependent DFT calculations were carried out to comparatively describe the molecular structures, atomic charges, molecular orbital energy gaps, UV-vis spectra, infrared (IR) and Raman spectra of PbPc(R)8 (R = F, Cl, Br, H, -CH3, -C2H5, -C3H7) (1-7). Both the calculated structure and infrared spectrum of PbPc (4) are in good consistency with the experimental results. It has also been found that substitution of electron-withdrawing halogen groups and electron-donating alkyl groups at the peripheral positions of phthalocyanine ring add obvious and different effects to the structures and properties of phthalocyaninato lead compounds. The change rules of the parameters studied have no linear relationship with the Hammett constants of the substituents due to the complexity of phthalocyanine macrocycle.

Original languageEnglish (US)
Pages (from-to)71-80
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume801
Issue number1-3
DOIs
StatePublished - Dec 22 2006

Keywords

  • Density functional calculations
  • IR spectra
  • Phthalocyaninato lead
  • Raman spectra
  • UV-vis spectra

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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