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Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene

Ahubelem, N., Shahabi, K., Moghtaderi, B., Altarawneh, M.ORCID: 0000-0002-2832-3886, Dlugogorski, B.Z. and Page, A.J. (2015) Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene. Combustion and Flame, 162 (6). pp. 2414-2421.

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We combine combustion experiments and density functional theory (DFT) calculations to investigate the formation of chlorobenzenes from oxidative thermal decomposition of 1,3-dichloropropene. Mono- to hexa-chlorobenzenes are observed between 800 and 1150. K, and the extent of chlorination was proportional to the combustion temperature. Higher chlorinated congeners of chlorobenzene (tetra-, penta-, hexa-chlorobenzene) are only observed in trace amounts between 950 and 1050. K. DFT calculations indicate that cyclisation of chlorinated hexatrienes proceeds via open-shell radical pathways. These species represent key components in the formation mechanism of chlorinated polyaromatic hydrocarbons. Results presented herein should provide better understanding of the evolution of soot from combustion/pyrolysis of short chlorinated alkenes.

Item Type: Journal Article
Murdoch Affiliation(s): School of Engineering and Information Technology
Publisher: Elsevier Inc
Copyright: © 2015 The Combustion Institute.
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