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

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.

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