Complexation of free-base and 3d transition metal(II) phthalocyanines with endohedral fullerene Sc3N@C80

Abstract

Abstract We performed systematic theoretical analysis of noncovalent interactions of free-base phthalocyanine H2Pc and its 3d transition metal(II) complexes (MnPc, singlet and triplet FePc, CoPc, NiPc, CuPc and ZnPc) with endohedral fullerene Sc3N@Ih–C80. In terms of the optimized geometries and variability of bonding pattern, electrostatic potential plots, frontier orbital features and spin density distribution, the calculated characteristics of noncovalent MPc + Sc3N@C80 conjugates are generally more similar to the corresponding properties of MPc + C60 than of MPc + C80 dyads studied previously. However, the magnitude of binding strength for MPc + Sc3N@C80 dyads matches more closely the interaction strength in MPc + C80 series than the one for MPc + C60 dyads.