Mechanisms of transformation of polychlorinated diphenyl ethers into polychlorinated dibenzo-p-dioxins and dibenzofurans

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Mechanisms of transformation of polychlorinated diphenyl ethers into polychlorinated dibenzo-p-dioxins and dibenzofurans.

This study presents a detailed mechanistic account of the formation of polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/Fs) from polychlorinated diphenyl ethers (PCDEs). It applies the recently developed meta hybrid M06-2X functional and deploys the 2,2'-dichlorodiphenylether (2,2'-DCDE) molecule as a representative model compound for all PCDEs congeners. We find that, ...

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Few environmental compounds have generated as much interest and controversy within the scientific community and in the lay public as polychlorinated dibenzo-p-dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs). Their ubiquitous presence in the environment and the risk of accidental exposure has raised concern over a possible threat of PCDDs or PCDFs to human health. The most extensively ...

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ژورنال

عنوان ژورنال: Chemosphere

سال: 2014

ISSN: 0045-6535

DOI: 10.1016/j.chemosphere.2014.04.027