Theoretical insight on the treatment of β-hexachlorocyclohexane waste through alkaline dehydrochlorination.

ABSTRACT: The occurrence of 4.8-7.2 million tons of hexachlorocyclohexane (HCH) isomers stocked in dumpsites around the world constitutes a huge environmental and economical challenge because of their toxicity and persistence. Alkaline treatment of an HCH mixture in a dehydrochlorination reaction is hampered by the low reactivity of the β-HCH isomer (HCl elimination unavoidably occurring through syn H-C-C-Cl arrangements). More intriguingly, the preferential formation of 1,2,4-trichlorobenzene in the β-HCH dehydrochlorination reaction (despite the larger thermodynamical stability of the 1,3,5-isomer) has remained unexplained up to now, though several kinetic studies had been reported. In this paper, we firstly show a detailed Density Functional study on all paths for the hydroxide anion-induced elim

SUBMITTER: Bescos A 

PROVIDER: S-EPMC8062475 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature