The self-assembly of the (5,15-bis(4,6-dichloropyrimidin-5-yl)-10,20-bis(2,4,6-trimethylphenyl)porphinato)zinc(II) (ZnPCl4) donor and the (fullero[60]/[70]pyrrolidine)/fullerenol ((PyC60, Py2C70)/C60(OH)n) acceptor were studied in toluene solutions by spectroscopic techniques. The structure of the resulting donor-acceptor dyads was established using the data of MALDI-TOF mass spectrometry, UV–vis, IR and 1H NMR spectroscopy. The stability constant values observed using the spectrophotometric titration method were about 104–105 M-1. The bonding strengths, the geometries and some electronic properties of the dyads were revealed using density functional theory (DFT) calculations. Density functional theory (DFT) calculations implemented to study the bonding strength, geometries and some electronic properties of the dyads showed that ZnPCl4 forms stable complexes with fullerenes, where the bonding energies span from −203 to −136 kJ/mol. The quantum yield values of singlet oxygen for ZnPCl4 and its dyads with fullerenes in toluene or DMSO were determined using the characteristics of singlet oxygen luminescence at 1275 nm. The initial data on the antibacterial activity of the compounds synthesized against Staphylococcus aureus under both the UV irradiation and incubation in the dark confirm the prospects for their further study and use as antimicrobial agents.
