Quantum chemical studies on para-substituted styrenyl fullerene. Study of substitution effects on structural and electronic properties

Quantum chemical investigations on para-substituted styrenyl fullerene derivatives with substituents linked to para position of styrenyl group have been carried out. The density functional theory (DFT) have been used in this study with B3LYP functional and the modest 3-21G* basis sets. The substituents were variable donating and withdrawing to study the effect of such structural change on the structural and electronic properties of the studied molecules.