Oxidation of the para-Tolyl Radical by Molecular Oxygen under Single-Collison Conditions: Formation of the para-Toloxy Radical

Aaron M. Thomas, Tao Yang, Beni B. Dangi, Ralf I. Kaiser, Gap Sue Kim, Alexander M. Mebel

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Abstract

Crossed molecular beam experiments were performed to elucidate the chemical dynamics of the para-tolyl (CH3C6H4) radical reaction with molecular oxygen (O2) at an average collision energy of 35.3 ± 1.4 kJ mol-1. Combined with theoretical calculations, the results show that para-tolyl is efficiently oxidized by molecular oxygen to para-toloxy (CH3C6H4O) plus ground-state atomic oxygen via a complex forming, overall exoergic reaction (experimental, −33 ± 16 kJ mol-1; computational, −42 ± 8 kJ mol-1). The reaction dynamics are analogous to those observed for the phenyl (C6H5) plus molecular oxygen system which suggests the methyl group is a spectator during para-tolyl oxidation and that application of phenyl thermochemistry and reaction rates to para-substituted aryls is likely a suitable approximation.

Original languageEnglish
Pages (from-to)5121-5127
Number of pages7
JournalJournal of Physical Chemistry Letters
Volume7
Issue number24
DOIs
StatePublished - 15 Dec 2016

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