The reaction pathways of PCB-77 in the atmosphere with ·OH, O2, NOx, and 1 O2 were inferred based on density functional theory calculations with the 6-31G* basis set. The structures the reactants, transition states, intermediates, and products were optimized. The energy barriers and reaction heats were obtained to determine the energetically favorable reaction pathways. | The mechanism for enhanced oxidation degradation of dioxin-like PCBs PCB-77 in the atmosphere by the solvation effect
