Theoretical study of the complexes of light-gated corannulene tweezers with fullerene

The aim of this paper is the study of the structure and stability of the complexes of azobenzene derivatives containing corannulenes fragments with fullerene by using the QTAIM analysis of the electron density obtained from DFT calculations. The IQA formalism was also employed to analyse the main effects contributing to the dimers stabilization. It can be concluded from the obtained results that although the cavity inside the host is slightly smaller for the F-substituted molecule, the electrostatic contribution to the interaction energy is less repulsive for this molecule. The interaction energy in the dimers increases upon F substitution and it also increases for the anionic form. This stabilization is related to the electrostatic components of the energy because of the presence of higher atomic charges in the dimers with fluorine atoms. On the contrary, it has not been found a relation between the magnitude of the non-classical interactions and the different stabilities of the dimers. The signals in the UV spectra of the azobenzene derivatives do not appear in the dimers, so allowing to if the fullerene molecule is inside the azobenzene molecule.