Molecular structures and properties of 2,4,4’-trichlorobiphenyl & its hydrodechlorination products: Density functional theory calculations

Abstract

Polychlorinated biphenyls (PCBs) are in a toxic group chemical for health and environmental. The structural parameters and molecular properties of PCB-28 and its hydrodechlorination products in gas phase and solvent including toluene, acetone, ethanol, methanol were investigated by the quantum computational method at B3LYP/6-31+G(d) level of theory. The DFT results show that the solvent polarity has an effect on structural parameters and molecular properties. When dielectric constant of solution increase, the C-Cl bond lengths, muliken charges of C atom in the C-Cl bond increase; while C-Cl vibrational frequencies, molecule energies, muliken charges of Cl atom decrease. The results may be usedful for theoretical and experiemental studies of PCB hydrodechlorination reaction.