Theoretical investigation of a phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes

Quantum mechanical calculations have been carried out to study the structural and the electronic properties of the phthalocyanine-fulleropyrrolidine adduct and some of its metallic complexes. The molecules studied were optimized first with molecular mechanics (MM+), and then further geometry optimization was carried out by performing the semi-empirical molecular orbital theory at the level of PM3 of the theory. The optimized geometries, some of calculated energies, spatial distribution and positions of HOMO, LUMO, LUMO+1, LUMO+2, LUMO+3 and the electrostatic potential of the molecules studied are obtained.