Theoretical DFT study of Interaction of Curved and Flat Molecular Compounds Composed of Fullerene (C60) and Cobalt Octaethylporphyrin

Theoretical DFT study of Interaction of Curved and Flat Molecular Surfaces are investigated by density functions theory (DFT) with the standard B3LYP functional.The asymmetric unit in these compounds consists of a C60 molecule, two metalloporphyrins. In each compound the C60 cage is fully ordered. The fullerene is positioned so that the closest approach to the cobalt atom involves 6:6 ring junctions.While these distances are too long to represent coordination, they are shorter than normal van der Waals contact