Spectroscopic, quantum mechanical and docking studies on organochlorine insecticides by density functional theory

Abstract In the present study, the structural and spectral analysis for comparative study of Methoxychlor and its related compounds calculations were performed with the help of DFT with B3LYP/6-311G(d,p) level of theory. The experimental results of FT-IR, FT-Raman were compared with computed results. Detailed interpretations of the vibrational spectra were carried out with the aid of NCA and vibrational wavenumber scaled by WLS method. The electron distributions in various bonding, antibonding orbitals and E(2) energies have been calculated by NBO analysis. The stable position of MXC was identified by performing Potential Energy Scan analysis. The 1H, 13C NMR spectra were recorded and analysed. UV visible spectrum of the compound was recorded and electronic properties were computed by time dependent (TD-DFT) level. The molecular properties such as chemical reactivity descriptors HOMO, LUMO, MESP of title compound were calculated to get insight in to the stability and reactive site on the molecule. Hirshfeld analysis was carried out to investigate the intermolecular interaction in crystal structure and percentage of close contact with in the molecule. The biological activity in these molecules were analysed by molecular docking.