Complexation of free-base and 3d transition metal(II) phthalocyanines with endohedral fullerenes H@C-60, H-2@C-60 and He@C-60: The effect of encapsulated species

We studied theoretically the bonding of unsubstituted free-base phthalocyanine H2Pc and its 3d transition metal complexes MPc (M=Mn, Fe, Co, Ni, Cu, Zn) with endohedral non-metalofullerenes H@C-60, H-2@C-60 and He@C-60, by using PBE functional with Grimme's dispersion correction and DNP basis set. The calculated formation energies, geometries and electronic parameters (energies and distribution of HOMO and LUMO orbitals, electrostatic potential and spin density plots) were analyzed and compared to those of the dyads formed between the same series of unsubstituted Pcs and empty-cage C-60. Particular differences were found in MnPc coordination pattern and the resulting frontier orbital distribution.

Automated summary

The theoretical study focused on the bonding interactions between unsubstituted free-base phthalocyanine and its 3d transition metal complexes with endohedral non-metalofullerenes, compared to those formed with empty-cage C-60. Specific differences were identified in the coordination pattern of MnPc and the resulting distribution of frontier orbitals.