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- W2169197422 abstract "The reactions of distonic 4-(N,N,N-trimethylammonium)-2-methylphenyl and 5-(N,N,N-trimethylammonium)-2-methylphenyl radical cations (m/z 149) with O2 are studied in the gas phase using ion-trap mass spectrometry. Photodissociation (PD) of halogenated precursors gives rise to the target distonic charge-tagged methylphenyl radical whereas collision-induced dissociation (CID) is found to produce unreactive radical ions. The PD generated distonic radicals, however, react rapidly with O2 to form [M + O2]˙+ and [M + O2 − OH]˙+ ions, detected at m/z 181 and m/z 164, respectively. Quantum chemical calculations using G3SX(MP3) and M06-2X theories are deployed to examine key decomposition pathways of the 5-(N,N,N-trimethylammonium)-2-methylphenylperoxyl radical and rationalise the observed product ions. The prevailing product mechanism involves a 1,5-H shift in the peroxyl radical forming a QOOH-type intermediate that subsequently eliminates ˙OH to yield charge-tagged 2-quinone methide. Our study suggests that the analogous process should occur for the neutral methylphenyl + O2 reaction, thus serving as a plausible source of ˙OH radicals in combustion environments." @default.
- W2169197422 created "2016-06-24" @default.
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- W2169197422 date "2013-01-01" @default.
- W2169197422 modified "2023-09-26" @default.
- W2169197422 title "Hydroxyl radical formation in the gas phase oxidation of distonic 2-methylphenyl radical cations" @default.
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- W2169197422 doi "https://doi.org/10.1039/c3cp53690d" @default.
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