Formation of methoxy and hydroxymethyl free radicals in selected elementary reactions
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Ab initio characterization of the potential energy profiles for the multi-channel reactions: H/Cl + CH<inf>3</inf>OH
2022, Computational and Theoretical ChemistryCitation Excerpt :The reaction of CH3OH and Cl is a major source of hydroperoxy (HO2) in air and interstellar space and is also used in the laboratory to produce radical products. In addition, this reaction is of practical importance due to its central role in atmospheric and combustion chemistry.[27–29] Its rate coefficient and branching ratio have been determined by both theory and experiment.[30–38]
A shock tube kinetic study on the branching ratio of methanol + OH reaction
2019, Proceedings of the Combustion InstituteCitation Excerpt :Particularly, the reaction of methanol and OH radicals is important in both combustion and atmospheric systems because this reaction is the dominant pathway for methanol oxidation. Because of its significance, this reaction has been the subject of extensive experimental [6–17] and theoretical [17–20] investigations. Although most previous works agree that methoxy (CH3O) forming channel is minor at room temperature, yet the temperature dependence of the branching ratio is not well established.
Reaction kinetics of the CN radical with primary alcohols
2015, Chemical Physics LettersCitation Excerpt :The HCN yield of reaction (5) is close but slightly smaller than that of reaction (1), indicating that abstraction of the methyl hydrogen dominates. This result is not unexpected, as similar reactivity has been demonstrated in previous studies of Cl + CH3OH kinetics [28]. We note that the isotopic purity of the deuterated samples is ∼99%.
Uncertainty quantification in the ab initio rate-coefficient calculation for the CH<inf>3</inf>CH(OH)CH<inf>3</inf> + OH → CH<inf>3</inf>C (OH)CH<inf>3</inf> + H<inf>2</inf>O reaction
2013, Proceedings of the Combustion InstituteCitation Excerpt :Although total rate coefficients for alcohol + OH reactions are relatively straightforward to obtain experimentally, information on branching fractions require extensive isotopic substitution that rapidly becomes unfeasible for larger alcohols. To date such experiments were done only for methanol [3,4], ethanol [5] and isopropanol [6]; methanol requiring two, while the ethanol and isopropanol four different isotopomers; for n-butanol eight of them would be required. Another difficulty is that above ∼500 K some of the radicals formed in the alcohol + OH reaction regenerate the OH radicals in unimolecular decomposition reactions [6,7], which renders the typically OH-LIF-based measurements less useful in the absence of reliable branching fractions.