Computational investigation on the geometry and electronic structures and absorption spectra of metal-porphyrin-oligo- phenyleneethynylenes-[60] fullerene triads.

In this work, we focus our attention on the influence of 2nd-row transition metals on the structural geometries, electronic structures, and absorption characteristics of porphyrin linked with the C fullerene with oligo-p-phenyleneethynylenes (MP-C-oligo-PPEs) compounds. The DFT/B3PW91-D3 and CAM-B3LYP-D3/6-31G (d) calculations revealed that various metals embedded within the porphyrin moiety give different bridge conformations and different HOMO-LUMO energy levels. We calculate the UV-Vis spectra and absorption parameters using the time-dependent ZINDO/S approach.