Functionalization of fullerene isomers [60, 70, 80 and 82] with R-thiazolidinethione: A DFT study

Abstract Here, fullerothiazolidinethione, [C60] structures functionalized with R-thiazolidinethione were theoretically studied where R = propyl, butyl, hexyl, phenyl and the properties are compared to the proposed structures of [C70, C80, C82] under the same conditions. The research used the density functional theory with the hybrid functional B3LYP and basis set 6-31+G(d), to analyze charge transfers, electronic properties and structural modifications. We conclude that the functionalization increases the dipole moment of the complexes allowing higher solubility in polar solvents and increases the stability of the formed structures.