Theoretical investigation of a phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes

被引：10

作者：

Hameed, Ali Jameel ^{[1
]}

机构：

[1] Univ Basrah, Dept Chem, Fac Sci, Basrah, Iraq

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 764卷 / 1-3期

关键词：

phthalocyanine; fulleropyrrolidine; supramolecular complexes; electron transfer; PM3; method;

D O I：

10.1016/j.theochem.2006.02.021

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：

Quantum mechanical calculations have been carried out to study the structural and the electronic properties of the phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes. The molecules studied were optimized first with molecular mechanics (MM +), and then further geometry optimization was carried out by performing the semi-empirical molecular orbital theory at the level of PM3 of the theory. The optimized geometries, some of calculated energies, spatial distribution and positions of HOMO, LUMO, LUMO + 1, LUMO + 2, LUMO + 3 and the electrostatic potential of the molecules studied are obtained. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：195 / 199

页数：5

共 30 条

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