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 molecular structure Cs-C60Cl6 molecule as a halogenated fullerene. Additionally, pure C60 fullerene was presented complementary supportive work. Furthermore, simulated FT-IR, Raman UV-Vis (in cyclohexane solvent) spectra, HOMO-LUMO analysis, electrostatic potential (MEP) map, 13C NMR shift values in both gas phase tetrachloromethane with deuterated chloroform solvent thermodynamics properties at mentioned levels were reported. Fullerene has many physical electrochemical properties, which can be utilized several medical fields. Especially, it fit inside hydrophobic cavity HIV proteases, restricting get into substrates catalytic site enzyme. Hence, is utilizable an antioxidant radical scavenger.