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

Nwakamma Ahubelem, Kalpit Shah, Behdad Moghtaderi, Mohammednoor Altarawneh, Bogdan Z. Dlugogorski, Alister J. Page

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)2414-2421
Number of pages8
JournalCombustion and Flame
Volume162
Issue number6
Early online date14 Mar 2015
DOIs
Publication statusPublished - 1 Jun 2015
Externally publishedYes

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