Ab initio and kinetic study of the reaction of ketones with ȮH for T = 500–2000 K. Part I: hydrogen-abstraction from H3CC(O)CH3–x(CH3)x, x = 0 ↦ 2

2011 ◽  
Vol 13 (23) ◽  
pp. 11175 ◽  
Author(s):  
Chong-Wen Zhou ◽  
John M. Simmie ◽  
Henry J. Curran
Keyword(s):  
Ab Initio ◽  
Kinetic Study ◽  
Hydrogen Abstraction

Influence of the double bond on the hydrogen abstraction reactions of methyl esters with hydrogen radical: an ab initio and chemical kinetic study

RSC Advances ◽  
2015 ◽  
Vol 5 (84) ◽  
pp. 68314-68325 ◽  
Author(s):  
Quan-De Wang ◽  
Weidong Zhang
Keyword(s):  
Double Bond ◽  
Hydrogen Atom ◽  
Ab Initio ◽  
Kinetic Study ◽  
Rate Constants ◽  
Methyl Esters ◽  
Hydrogen Abstraction ◽  
Chemical Kinetic ◽  
Hydrogen Atom Abstraction ◽  
Hydrogen Radical

This work reports a systematic ab initio and chemical kinetic study of the rate constants for hydrogen atom abstraction reactions by hydrogen radical on the isomers of unsaturated C6 methyl esters.

scholarly journals A theoretical and shock tube kinetic study on hydrogen abstraction from phenyl formate

2018 ◽  
Vol 20 (33) ◽  
pp. 21280-21285 ◽  
Author(s):  
Hongbo Ning ◽  
Dapeng Liu ◽  
Junjun Wu ◽  
Liuhao Ma ◽  
Wei Ren ◽  
...  
Keyword(s):  
Shock Tube ◽  
Ab Initio ◽  
Kinetic Study ◽  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Laser Absorption ◽  
Oh Reactions

We performed ab initio calculations of the rate constants for H-abstraction reactions of phenyl formate (PF) by H/O/OH/HO2 radicals and experimentally determined the rate constants for PF + OH reactions using shock tube/laser absorption methods.

Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H2+ Alkenyl Reaction Class

2007 ◽  
Vol 111 (11) ◽  
pp. 2156-2165 ◽  
Author(s):  
Lam K. Huynh ◽  
Sylwester Panasewicz ◽  
Artur Ratkiewicz ◽  
Thanh N. Truong
Keyword(s):  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Ab Initio Study ◽  
Kinetics Of

Ab initio Calculation and Kinetic Study for the Abstraction Reaction of H with SiHCl3

2010 ◽  
Vol 20 (3) ◽  
pp. 214-219
Author(s):  
Qing-Zhu Zhang ◽  
Shao-Kun Wang ◽  
Yue-Shu Gu
Keyword(s):  
Ab Initio ◽  
Kinetic Study ◽  
Ab Initio Calculation ◽  
Abstraction Reaction
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