Energetics and kinetics of various cyano radical hydrogen abstractions

2021 ◽  
Vol 23 (5) ◽  
pp. 3389-3400
Author(s):  
Alexandra D. Burke ◽  
Michael C. Bowman ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Ab Initio ◽  
Rate Constants ◽  
Hydrogen Abstraction ◽  
Cyano Radical ◽  
Kinetics Of

Accurate energetics and rate constants have been obtained for various hydrogen abstraction reactions by the cyano radical using highly accurate ab initio 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

THE REACTION OF 2,2-DIPHENYL-1-PICRYLHYDRAZYL WITH SECONDARY AMINES

1958 ◽  
Vol 36 (12) ◽  
pp. 1729-1734 ◽  
Author(s):  
J. E. Hazell ◽  
K. E. Russell
Keyword(s):  
Secondary Amine ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Hydrogen Abstraction ◽  
Activation Energies ◽  
Major Product ◽  
The Other ◽  
Secondary Amines ◽  
First Order ◽  
Kinetics Of

The reaction of DPPH (2,2-diphenyl-1-picrylhydrazyl) with N-phenyl-1-naphthylamine, N-phenyl-2-naphthylamine, diphenylamine, and methylaniline has been studied and has been shown to be primarily a hydrogen abstraction process. Two moles DPPH react with 1–1.15 moles secondary amine to give 1.7–1.8 moles 2,2-diphenyl-1-picrylhydrazine and further products.The reaction between DPPH and N-phenyl-1-naphthylamine is first order with respect to each reactant. The reaction of DPPH with the other amines is retarded by the major product 2,2-diphenyl-1-picrylhydrazine and the kinetics of the over-all reaction are complex. However second-order rate constants and activation energies have been obtained using initial rates of reaction. Possible reaction mechanisms are discussed.

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.

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface

2017 ◽  
Vol 19 (29) ◽  
pp. 19341-19351 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Cipriano Rangel ◽  
Yury V. Suleimanov
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Kinetics Study ◽  
Abstraction Reaction ◽  
Cyano Radical ◽  
Hydrogen Abstraction Reaction

We have developed an analytical full-dimensional potential energy surface, named PES-2017, for the gas-phase hydrogen abstraction reaction between the cyano radical and methane.

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