Spectroscopic Analysis, Electromagnetic Interaction And Molecular Docking Investigation Of Isopropylcyclohexane

Abstract

Crystallographic, experimental (FT-IR and FT-Raman) and theoretical density function theory (DFT) and UV–Vis spectra of  isopropylcyclohexane  were investigated. The optimized geometry of the compound was calculated from the DFT–B3LYP gradient calculations employing 6-31G (d,p) and 6-311g basis set. The  vibrational frequencies was evaluated via comparison with experimental values. Molecular stability has been analyzed using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis.The limits of the molecular electrostatic potential (MEP) was explained. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule .Molecular Docking studies of the molecule were carried out.