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. 2020 Dec 3;25(23):5697.
doi: 10.3390/molecules25235697.

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

Sopanant Datta  1 , Taweetham Limpanuparb  1
Affiliations

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

Sopanant Datta et al. Molecules. .

Abstract

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 contribute to the understanding of the role of dioxin-like compounds (DLCs) in the environment.

Keywords: polychlorinated biphenyls (PCBs); polychlorinated dibenzodioxins (PCDDs); polychlorinated dibenzofurans (PCDFs).

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Conflict of interest statement

The authors declare no conflict of interest. The funders had no role in the design of the study; in the collection, analysis, or interpretation of data; in the writing of the manuscript; or in the decision to publish the results.

Figures

Figure 1
Figure 1
Substitution position numberings (in red) and selected carbon atoms for dihedral angle calculation (in blue) for PCDDs, PCDFs, and PCBs.
See this image and copyright information in PMC

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