Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis

Sopanant Datta, Taweetham Limpanuparb
2020 Molecules  
All the possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs), and biphenyls (PCBs) were studied by the quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p), and MP2/cc-pVTZ. The calculated stabilities and structures of these compounds were compared with the available data on their abundance and toxicity. Prediction models for trends in energy and planarity among these congeners were proposed. The results discussed here can help
more » ... ussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.
doi:10.3390/molecules25235697 pmid:33287203 fatcat:qkqn3srlavcz3khknqtvpj6zv4