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

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

doi:10.1021/acs.jpclett.6b02357

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

Journal Article · Mon Nov 28 00:00:00 EST 2016 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.6b02357· OSTI ID:1602957

Thomas, Aaron M. ^[1]; Yang, Tao ^[2]; Dangi, Beni B. ^[2]; ^[2]; Kim, Gap-Sue ^[3]; ^[4]

Univ. of Hawaii at Manoa, Honolulu, HI (United States); University of Hawaii at Manoa
Univ. of Hawaii at Manoa, Honolulu, HI (United States)
Dongguk Univ., Seoul (Korea, Republic of). Dharma College
Florida International Univ., Miami, FL (United States)

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). Finally, 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.

View Accepted Manuscript (DOE)

Research Organization:: Florida International Univ., Miami, FL (United States); Univ. of Hawaii at Manoa, Honolulu, HI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: FG02-03ER15411; FG02-04ER15570

OSTI ID:: 1602957

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 24 Vol. 7; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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

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