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 language | English |
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Pages (from-to) | 5121-5127 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry Letters |
Volume | 7 |
Issue number | 24 |
DOIs | |
State | Published - 15 Dec 2016 |