Internet electronic journal of molecular design Volume 9, Number 2

Donor-acceptor porphyrin-fullerene dyads are promising materials for the creation of artificial photosensitive systems. The general requirements for these compounds are light absorption at the visible field of the spectrum, long excited state lifetimes and the possibility of forming a system with separated charges. The DFT quantum-chemical calculations of geometry and the ground and excited electronic states of such structures with two kinds of bonds (covalently and non-covalently bound porphyrin and fullerene) are presented in this work. The formation of a system with separated charges is more probable in the case of covalent bonding than in the case of non-covalent bonding, but the lifetimes of excited states in the first case are sufficiently lower than in the second case.�