TY - JOUR
T1 - Comparative density functional theory study of the structures and properties of metallophthalocyanines of group IV B
AU - Zhang, Yuexing
AU - Zhang, Xianxi
AU - Liu, Zhongqiang
AU - Xu, Hui
AU - Jiang, Jianzhuang
PY - 2006/3/17
Y1 - 2006/3/17
N2 -
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.
AB -
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.
KW - Density functional calculations
KW - IR spectra
KW - Metal phthalocyaninate
KW - Molecular orbital
KW - Raman spectra
UR - http://www.scopus.com/inward/record.url?scp=33644687261&partnerID=8YFLogxK
U2 - 10.1016/j.vibspec.2005.11.004
DO - 10.1016/j.vibspec.2005.11.004
M3 - Article
AN - SCOPUS:33644687261
SN - 0924-2031
VL - 40
SP - 289
EP - 298
JO - Vibrational Spectroscopy
JF - Vibrational Spectroscopy
IS - 2
ER -