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Formation of benzofuran and chlorobenzofuran from 1,3‐dichloropropene: A quantum chemical investigation
Author(s) -
Ahubelem Nwakamma,
Shah Kalpit,
Moghtaderi Behdad,
Page Alister J.
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25010
Subject(s) - benzofuran , quantum chemical , chemistry , density functional theory , computational chemistry , ring (chemistry) , organic chemistry , molecule
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. © 2015 Wiley Periodicals, Inc.