Browsing by Author "Mendes, Jorge"
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Rate constant calculations of H-Atom abstraction reactions from ethers by H(O) over dot(2) radicals
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2014-01-31)In this work, we detail hydrogen atom abstraction reactions from six ethers by the hydroperoxyl radical, including dimethyl ether, ethyl methyl ether, propyl methyl ether, isopropyl methyl ether, butyl methyl ether, and ... -
Theoretical and kinetic study of the hydrogen atom abstraction reactions of esters with HO2 radicals
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2013-10-31)This work details an ab initio and chemical kinetic study of the hydrogen atom abstraction reactions by the hydroperoxyl radical (HO2) on the following esters: methyl ethanoate, methyl propanoate, methyl butanoate, methyl ... -
Theoretical and Kinetic Study of the Reaction of Ethyl Methyl Ketone with HO2 for T = 600 -1, 600 K. Part II: Addition Reaction Channels
Zhou, Chong-Wen; Mendes, Jorge; Curran, Henry J. (2013)The temperature and pressure dependence of the addition reaction of ethyl methyl ketone (EMK) with HO2 radical has been calculated with the master equation method employing conventional transition state theory estimates ... -
Theoretical and Kinetic Study of the Reactions of Ketones with HO(2) Radicals. Part I: Abstraction Reaction Channels.
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (2013)This work presents an ab-initio and chemical kinetic study of the reaction mechanisms of hydrogen atom abstraction by the HO2 radical on five ketones: dimethyl, ethyl methyl, n-propyl methyl, iso-propyl methyl and iso-butyl ... -
Theoretical chemical kinetic study of the h-atom abstraction reactions from aldehydes and acids by Ḣ Atoms and ȮH, HȮ2, and ĊH3 radicals
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2014-11-11)We have performed a systematic, theoretical chemical kinetic investigation of H atom abstraction by H atoms and OH, HO2, and CH3 radicals from aldehydes (methanal, ethanal, propanal, and isobutanal) and acids (methanoic ... -
Theoretical study of the rate constants for the hydrogen atom abstraction reactions of esters with •OH radicals
Mendes, Jorge; Zhou, Chong-Wen; Curran, Henry J. (American Chemical Society, 2014-05-30)A systematic investigation of the rate constants for hydrogen atom abstraction reactions by hydroxyl radicals on esters has been performed. The geometry optimizations and frequency calculations were obtained using the ...