Pseudo-Bonding Interaction between Boron-doped Heterofullerene and Zinc Porphine Predicted by DFT Calculation (cited: 1)

Theoretical study on the supramolecular complexes formed between boron-doped het-erofullerene (C₅₉B) and zinc porphine (ZnP), namely C₅₉B-ZnP and its anion species C₅₉B^--ZnP, was performed by density functional theory calculation at wB97XD/6-31G(d)level. Strong interaction between porphyrin and heterofullerene moiety was predicted for these complexes based on geometry and electronic structure analysis. Especially, pseudo-bonding interaction occurring between the B atom of fullerene and the N atom of porphyrin was predicted to occur in C₅₉B-ZnP complex, but be broken in C₅₉B^--ZnP complex. Time-dependent density functional theory calculation manifests the redshift of electron absorption for ZnP upon the interaction with heterofullerene.