Vibrational spectra and structure of zinc phthalocyanine

被引：36

作者：

Ding, HM ^{[1
]}

Wang, S ^{[1
]}

Xi, SQ ^{[1
]}

机构：

[1] Chinese Acad Sci, Changchun Inst Appl Chem, Changchun 130022, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 475卷 / 2-3期

基金：

中国国家自然科学基金;

关键词：

PM3; Hamiltonian; zinc phthalocyanine; vibrational spectra;

D O I：

10.1016/S0022-2860(98)00505-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Semi-empirical molecular orbital calculations using PM3 Hamiltonian were employed to determine qualitative assignments of the vibrational spectrum of zinc phthalocyanine (ZnPc). The assignments are from the potential energy distribution calculations in the normal coordinate analysis and optimized geometry in the PM3 calculations. The structure of the ZnPc molecule is also deduced. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：175 / 180

页数：6

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