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Author’s VersionCC BY-NC-ND V4.0, Open Access
Journal article
Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene
Combustion and Flame, Vol.162(6), pp.2414-2421
2015
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.
Details
- Title
- Formation of chlorobenzenes by oxidative thermal decomposition of 1,3-dichloropropene
- Authors/Creators
- N. Ahubelem (Author/Creator) - University of Newcastle AustraliaK. Shahabi (Author/Creator)B. Moghtaderi (Author/Creator) - University of Newcastle AustraliaM. Altarawneh (Author/Creator) - Murdoch UniversityB.Z. Dlugogorski (Author/Creator) - Murdoch UniversityA.J. Page (Author/Creator) - University of Newcastle Australia
- Publication Details
- Combustion and Flame, Vol.162(6), pp.2414-2421
- Publisher
- Elsevier Inc
- Identifiers
- 991005541558807891
- Copyright
- © 2015 The Combustion Institute.
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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