Submitted:
30 November 2020
Posted:
01 December 2020
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Abstract
All possible polychlorinated aromatic compounds in the classes of dibenzodioxins (PCDDs), dibenzofurans (PCDFs) and biphenyls (PCBs) were studied by quantum chemical methods of HF/6-311++G(d,p), B3LYP/6-311++G(d,p) and MP2/cc-pVTZ. Calculated stabilities and structures of these compounds were compared with available data on their abundance and toxicity. Prediction models for trends in energy and planarity among congeners were proposed. Results discussed here can help contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.
Keywords:
polychlorinated dibenzodioxins (PCDDs)
; polychlorinated dibenzofurans (PCDFs)
; polychlorinated biphenyls (PCBs)
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