Computational analysis of the conformations of a doubly linked porphyrin-fullerene dyad

A doubly linked porphyrin–fullerene dyad is studied by molecular dynamics (MD) simulations in polar and non-polar solvent, as well as in vacuum. Two conformations representing the most probable vacuum structures are optimised with semi-empirical and density functional methods (DFT) and the structural differences are assessed. The distances between the centres of the porphyrin and fullerene appear very similar in MD simulations regardless of the environment. Optimization with DFT calculations produces centre-to-centre distances that are within 0.07–5% of the corresponding MD values of realistic environments. The results validate the electronic structure calculations relevant to describing photoinduced electron-transfer and related properties in the dyad.