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 language | English |
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Pages (from-to) | 2414-2421 |
Number of pages | 8 |
Journal | Combustion and Flame |
Volume | 162 |
Issue number | 6 |
DOIs | |
Publication status | Published - Jun 1 2015 |
Externally published | Yes |
Keywords
- 1,3-Dichloropropene
- Chlorobenzene
- Combustion
- Cyclisation
- Density functional theory
ASJC Scopus subject areas
- General Chemistry
- General Chemical Engineering
- Fuel Technology
- Energy Engineering and Power Technology
- General Physics and Astronomy