A quantum chemical investigation of electronic and optical properties of fullerene linked acceptors dyads by conjugated bridges.

Donor-acceptor molecules have received an increasing interest in fields such as: dye-sensitized solar cells, molecular electronics and non-linear optics thanks to their specific spectroscopic and electronic properties, which are related to the intramolecular charge transfer that occurs in these systems. In particular, fullerene derivatives are one of the most widely used electron acceptor unit because of their capacity to accept up to 6 electrons. On the other side, ferrocene, for its remarkable stability and strong electron donor ability, is supposed to be the most suitable counterpart to build an efficient donor-acceptor dyad, as reported in literature, where different fullerene/ferrocene hybrid systems with interesting properties have been proposed. In this work, we address a quantum chemical study on the structural, electronic and optical properties of novel push-pull macromole-cules based on fullerene-ferrocene groups linked by a phenyleneethynylene conjugated bridge, in order to better understand the structure-function relationship and the in-silico design of new donor-acceptor dyad materials for applications in the organic photovoltaic field.