Noncovalent interaction of meso-tetraphenylporphine with C60 fullerene as studied by several DFT methods.

We performed density functional theory (DFT) calculations of noncovalently bonded 1:1 complex of meso-tetraphenylporphine H2TPP with fullerene C60. The functionals used were PW91, PBE and BLYP of general gradient approximation (GGA), as well as PWC and VWN of local density approximation (LDA) as implemented in the DMol3 module of Materials Studio package from Accelrys. The computed geometries were compared to the experimental X-ray diffraction data obtained elsewhere for rhombohedral and monoclinic H2TPP + C60 crystalline complexes.