Study of the structural and electronic properties of 1-(4, 5 and 6-selenenyl derivatives-3-formyl-phenyl) pyrrolidinofullerenes

We have examined a series of 1-(4, 5 and 6-selenenyl derivatives-3-formyl-phenyl) pyrrolidinofullerenes molecules C60-C2H4N-[3-(CHO)C6H3SeX] theoretically using DFT theory at the B3LYP/3-21G∗ level of the theory. The substituents include: X = CN, CH2CH(NH2)CO2H and CH2CH2CH(NH2)CO2H. We have selected these substituents to be in ortho, meta and para positions with relation to formyl group in order to show the effect of such structural change on the electronic properties of the molecules. The theoretical IR spectra, physical, chemical and thermodynamics properties of the molecules studied are obtained and discussed.