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

Science Division, Mahidol University International College, Mahidol University, Salaya, Phutthamonthon, Nakhon Pathom 73170, Thailand
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Academic Editor: Carlo Gatti
Molecules 2020, 25(23), 5697; https://doi.org/10.3390/molecules25235697
Received: 16 November 2020 / Revised: 1 December 2020 / Accepted: 1 December 2020 / Published: 3 December 2020
(This article belongs to the Section Computational and Theoretical Chemistry)
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. View Full-Text
Keywords: polychlorinated dibenzodioxins (PCDDs); polychlorinated dibenzofurans (PCDFs); polychlorinated biphenyls (PCBs) polychlorinated dibenzodioxins (PCDDs); polychlorinated dibenzofurans (PCDFs); polychlorinated biphenyls (PCBs)
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MDPI and ACS Style

Datta, S.; Limpanuparb, T. Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis. Molecules 2020, 25, 5697. https://doi.org/10.3390/molecules25235697

AMA Style

Datta S, Limpanuparb T. Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis. Molecules. 2020; 25(23):5697. https://doi.org/10.3390/molecules25235697

Chicago/Turabian Style

Datta, Sopanant; Limpanuparb, Taweetham. 2020. "Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls: Relative Stability and Planarity Analysis" Molecules 25, no. 23: 5697. https://doi.org/10.3390/molecules25235697

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