Ab initio study on some metal phthalocyanines

被引：0

作者：

Huang, JD ^{[1
]}

Zhang, YF ^{[1
]}

Li, JQ ^{[1
]}

机构：

[1] Fuzhou Univ, Dept Chem, State Key Lab Struct Chem, Fujian 350002, Peoples R China

来源：

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2002年 / 21卷 / 02期

关键词：

metal phthalocyanine; ab initio; electronic structure; photosensitivity;

D O I：

暂无

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Ab initio calculations on some metal phthalocyanines MPc( M=Zn2+, Cu2+, Ni2+, Co2+, Fe2+, Mn2+) have been carried out. The total energies, spin multiplicities, charge distribution, bond orders, the front molecular orbital compositions and orbital energies have been obtained. The results about spin multiplicities are in agreement with the experimental value. The differences in photosensitivity between MPcs can be explained by the different contribution of d orbital of central ions to HOMO or LUMO.

引用

页码：214 / 217

页数：4

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