Preprint Communication Version 1 Preserved in Portico This version is not peer-reviewed

Quantum Chemical Investigation of Polychlorinated Dibenzodioxins, Dibenzofurans and Biphenyls

Version 1 : Received: 30 November 2020 / Approved: 1 December 2020 / Online: 1 December 2020 (09:38:38 CET)

A peer-reviewed article of this Preprint also exists.

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

Journal reference: Molecules 2020, 25, 5697
DOI: 10.3390/molecules25235697

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.

Subject Areas

polychlorinated dibenzodioxins (PCDDs); polychlorinated dibenzofurans (PCDFs); polychlorinated biphenyls (PCBs)

Comments (0)

We encourage comments and feedback from a broad range of readers. See criteria for comments and our diversity statement.

Leave a public comment
Send a private comment to the author(s)
Views 0
Downloads 0
Comments 0
Metrics 0


×
Alerts
Notify me about updates to this article or when a peer-reviewed version is published.
We use cookies on our website to ensure you get the best experience.
Read more about our cookies here.