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Theoretical chemical kinetic study of the h-atom abstraction reactions from aldehydes and acids by Ḣ Atoms and ȮH, HȮ2, and ĊH3 radicals
(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
(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 ...