Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene

Abstract The optimized molecular geometry, vibrational assessments, natural bond orbital (NBO) analyses for Tetra chloro p -xylene (TCPX) and Tetra chloro m -xylene (TCMX) were performed by B3LYP/6–311++G (d,p) functional. The experimental vibrational frequencies were compared with scaled vibrational wave numbers. Average local ionization energy (ALIE), Fukui functions and bond dissociation energies (BDE) were used to determine reactivity sites of TCPX and TCMX. BDE for hydrogen abstraction helped us to investigate the possibility for autoxidation mechanism of the investigated molecules. Molecular dynamics (MD) simulations were utilized to find out the exact atom of both TCPX and TCMX molecules have the tendency to bind preferably with water molecules. The molecular electrostatic potential (MEP) and global reactivity descriptor parameters were also established. Molecular docking studies were performed on Auto Dock-Vina software. The thermodynamical properties of title compounds have been calculated using B3LYP/6–311++G (d,p) functional.