A Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic Properties of Cs-C60 Cl6 Molecule

In this study, four different levels, B3LYP/6-31G(d,p), RM062X/6-31G(d,p), B3LYP/6-311++G(d,p) and HSEH1PBE/6-31G(d,p) of the DFT quantum chemical calculation method have been applied to the molecular structure of the Cs-C60Cl6 molecule as a halogenated fullerene.Additionally, the molecular structure of pure C60 fullerene was presented as complementary and supportive work.Furthermore, the simulated FT-IR, Raman and UV-Vis (in cyclohexane solvent) spectra, HOMO-LUMO analysis, the molecular electrostatic potential (MEP) map, the 13 C NMR chemical shift values in both gas phase and tetrachloromethane with deuterated chloroform solvent and the thermodynamics properties at the mentioned levels of the Cs-C60Cl6 molecule were reported.Fullerene has many physical and electrochemical properties, which can be utilized in several medical fields.Especially, it can fit inside the hydrophobic cavity of HIV proteases, restricting the get into substrates to the catalytic site of the enzyme.Hence, it is utilizable as an antioxidant and radical scavenger.