Computational notes on structural, electronic and QSAR properties of [C60]fulleropyrrolidine-l-carbodithioic acid 2; 3 and 4-substituted-benzyl esters

被引：36

作者：

Hameed, Ali Jameel ^{[1
]}

Ibrahim, Medhat

ElHaes, Harlan

机构：

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

[2] Natl Res Ctr, Spect Dept, Cairo, Egypt

[3] Ain Shams Univ, Dept Phys, Fac Women Arts Sci & Educ, Cairo, Egypt

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2007年 / 809卷 / 1-3期

关键词：

fulleropyrrolidine; dithio functional group; dithiocarbarnate; semi-empirical PM3 method;

D O I：

10.1016/j.theochem.2007.01.021

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：

We have investigated theoretically by performing semi-empirical PM3 method three series of [C60] ful leropyrroli dine-1-carbodithioic acid 2; 3 and 4-substituted-benzyl esters. We have selected these molecules to be substituted in ortho, meta and para positions of phenyl ring with variable donating and acceptor substituents to show the effect of such structural change on the structural and electronic properties of the studied molecules. The optimized geometries, some of calculated energies, spatial distribution and positions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and QSAR properties of structural variables are obtained. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：131 / 136

页数：6

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