- Title
- Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation
- Creator
- Ahubelem, Nwakamma; Shah, Kalpit; Moghtaderi, Behdad; Page, Alister J.
- Relation
- ARC
- Relation
- International Journal of Quantum Chemistry Vol. 115, Issue 24, p. 1739-1745
- Publisher Link
- http://dx.doi.org/10.1002/qua.25010
- Publisher
- John Wiley & Sons
- Resource Type
- journal article
- Date
- 2015
- Description
- We present a quantum chemical investigation of benzofuran and cholorobenzofuran formation mechanisms during the combustion of 1,3-dichloropropene. Density functional theory and Gaussian-n thermochemical methods are used to propose detailed mechanistic reaction pathways. These calculations indicate that oxidation of phenylvinyl radical intermediates and subsequent ring closure are key mechanistic pathways in the formation of benzofuran and chlorobenzofuran. Thermochemical and kinetic parameters presented herein will assist in further elucidation of dioxin formation mechanisms from thermolyses of hydrocarbon moieties.
- Subject
- benzofuran; chlorobenzofuran; density functional theory; quantum chemical investigation
- Identifier
- http://hdl.handle.net/1959.13/1314033
- Identifier
- uon:22688
- Identifier
- ISSN:0020-7608
- Rights
- This is the peer reviewed version of the article: Ahubelem, Nwakamma; Shah, Kalpit; Moghtaderi et al. (2015) “Formation of benzofuran and chlorobenzofuran from 1,3-dichloropropene: a quantum chemical investigation,” International Journal of Quantum Chemistry Vol. 115, Issue 24, p. 1739-1745, which has been published in final form at http://dx.doi.org/10.1002/qua.25010. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
- Language
- eng
- Full Text
- Reviewed
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