Solvent effect on charge transfer properties of the dyads of Sc₃NC₈₀ fullerenes using DFT

Endohedral fullerenes are unique due to their ability to change their characteristics through the selection of endohedral body. The polarization energies and electric dipole moments of the ground state endohedral Triscandium Nitride C80 fullerene (Sc3NC80) and two of its dyads viz. Sc3NC80 _Pc and Sc3NC80_ZnPc have been analyzed using density functional theory in all electron level in a solvent medium. For this, three polar solvents water, aniline, and toluene having static permittivity 78.39, 6.89 and 2.379 respectively are used. The calculation indicates that there is a linear correlation between electrostatic polarization energy and dipole moments of Sc3NC80 and Sc3NC80_ZnPc with the dielectric permittivity of the solvents. However, the trend for Sc3NC80_Pc is deviated slightly, which is scrutinized in DFT level by considering cationic and anionic clusters to study solvent effect. A comparison of results is made with earlier studies of Sc3NC80 systems using DFT in a gas phase, which established small charge transfer from the external complex to the fullerene, takes place even more rigorously in solvent perturbed Sc3NC80 systems. This study, in future, can be applied in the development of the efficient photovoltaic cell.