Computational notes on structural, electronic and QSAR properties of [C60]fulleropyrrolidine-1-carbodithioic acid 2; 3 and 4-substituted-benzyl esters

Abstract

We have investigated theoretically by performing semi-empirical PM3 method three series of [C60]fulleropyrrolidine-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. © 2007 Elsevier B.V. All rights reserved.