Density functional calculations and ONIOM approach have been used to study the geometrical features of 1-(para-substituted phenyl diazenyl)pyrrolidinofullerenes. Various donating groups have been substituted in the para position of phenyl ring to show the effect of such substitutions on the structural and electronic properties of the studied systems. In order to obtain accurate and reliable results an all-atom DFT approach with the medium-sized, 6-31G* basis set had to be used. The results suggest that the substitution in the para position of the phenyl diazenyl pyrrolidinofullerenes may affect not only the charge distribution in the investigated systems but also may be used to modulate the overall geometries and both chemical and physical properties of the molecules. The geometrical parameters and QSAR properties of twenty different pyrrolidinofullerene derivatives have been additionally presented and discussed in terms of the potential use of these compounds as pharmacological agents.
|Number of pages
|Journal of Computational and Theoretical Nanoscience
|Published - Nov 2008