- Title
- Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene
- Creator
- Ahubelem, Nwakamma; Shah, Kalpit; Moghtaderi, Behdad; Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z.; Page, Alister J.
- Relation
- ARC.DP140104599 http://purl.org/au-research/grants/arc/DP140104599
- Relation
- Combustion and Flame Vol. 162, Issue 6, p. 2414-2421
- Publisher Link
- http://dx.doi.org/10.1016/j.combustflame.2015.02.008
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2015
- Description
- 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.
- Subject
- 1,3-Dichloropropene; chlorobenzene; cyclisation; density functional theory; combustion
- Identifier
- http://hdl.handle.net/1959.13/1336786
- Identifier
- uon:27704
- Identifier
- ISSN:0010-2180
- Rights
- © 2015. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
- Language
- eng
- Full Text
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