Structure and absorption in C60-zinc tetra-phenylporphyrin composite materials: A computational study

- Structure of C60 and C60F48 - porphyrin complexes determined with DFT.
- Influence of C60 and C60F48 on porphyrin photo-excitation revealed.
- Fluorination of fullerene cage decreases porphyrin binding by ∼20 kJ/mol.
- C60- and C60F48 - porphyrin absorption dominated by porphyrin MO → MO transitions.