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Theoretical and kinetic study of the hydrogen atom abstraction reactions of esters with HO2 radicals
(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 ...
Rate constant calculations of H-Atom abstraction reactions from ethers by H(O) over dot(2) radicals
(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 ...
Chemical kinetics of hydrogen atom abstraction from allylic sites by 3O2; Implications for combustion modelling and simulation
(American Chemical Society, 2017-02-14)
ABSTRACT: Hydrogen atom abstraction from allylic C−H bonds by molecular
oxygen plays a very important role in determining the reactivity of fuel molecules
having allylic hydrogen atoms. Rate constants for hydrogen atom ...
Toward the development of a fundamentally based chemical model for cyclopentanone: high-pressure-limit rate constants for H atom abstraction and fuel radical decomposition
(American Chemical Society, 2016-08-25)
Theoretical aspects of the development of a chemical kinetic model for the pyrolysis and combustion of a cyclic ketone, cyclopentanone, are considered. Calculated thermodynamic and kinetic data are presented for the first ...