Description:
<jats:title>Abstract</jats:title><jats:p>Specially designed porphyrin–fullerene dyads have been synthesized to verify literature predictions based on quantum chemistry calculations that certain porphyrin–fullerene dyads are able to self‐arrange into specific structures providing channels for charge transport in a bulk mass of organic compound. According to AFM and SEM data, the newly synthesized compounds were indeed prone to some kind of self‐arrangement, although to a lesser degree than was expected. A dispersion corrected DFT study of the molecular non‐covalent interactions performed at the DFT‐D3 (B3LYP, 6‐31G*) level of theory showed that the least energy corresponded to head‐to‐head dimers, with close contacts of porphyrin–porphyrin and fullerene–fullerene fragments, thus providing a unit building block of the channel for charge transport. Experimental proof for the existence of channels for charge transport was obtained by observing a photocurrent in a simple photovoltaic cell.</jats:p>