The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part II. Theoretical kinetics and dynamics study

2019 ◽  
Vol 21 (24) ◽  
pp. 13356-13367 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Jose C. Corchado
Keyword(s):  
Low Temperatures ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Hydrogen Abstraction Reaction

Two important issues motivated the present study: the role of the tunnelling contribution at low temperatures and the role of the alkyl fragment in the dynamics.

Kinetics and dynamics study of the OH + C2H6 → H2O + C2H5 reaction based on an analytical global potential energy surface

2020 ◽  
Vol 22 (26) ◽  
pp. 14796-14810 ◽  
Author(s):  
C. Rangel ◽  
M. Garcia-Chamorro ◽  
J. C. Corchado ◽  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Ethane Molecule ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Oppenheimer Approximation ◽  
Hydrogen Abstraction Reaction

To describe the gas-phase hydrogen abstraction reaction between the hydroxyl radical and the ethane molecule, an analytical full-dimensional potential energy surface was developed within the Born–Oppenheimer approximation.

Global potential energy surface and product pair-correlated distributions for the F(2P) + SiH4 reaction. Comparison with experiments.

2022 ◽  
Author(s):  
J. Espinosa-Garcia
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Surface Kinetics ◽  
Abstraction Reaction ◽  
Kinetics And Dynamics ◽  
Hydrogen Abstraction Reaction ◽  
Product Pair

In this paper we study the gas-phase hydrogen abstraction reaction between fluorine atoms and silane in a three-step process: potential energy surface, kinetics and dynamics. Firstly, we developed for the...

Role of Hydrogen Abstraction Reaction in Photocatalytic Decomposition of High Energy Density Materials

2016 ◽  
Vol 120 (43) ◽  
pp. 24835-24846
Author(s):  
Roman Tsyshevsky ◽  
Anton S. Zverev ◽  
Anatoly Y. Mitrofanov ◽  
Natalya N. Ilyakova ◽  
Mikhail V. Kostyanko ◽  
...  
Keyword(s):  
Energy Density ◽  
Hydrogen Abstraction ◽  
High Energy ◽  
High Energy Density ◽  
Photocatalytic Decomposition ◽  
Abstraction Reaction ◽  
High Energy Density Materials ◽  
Hydrogen Abstraction Reaction

Polar Radicals. VIII. Kinetic Studies on the Mechanism of the Vapor Phase Bromination of 1-Chlorobutane. The Role of Reversible Hydrogen Abstraction

1975 ◽  
Vol 53 (14) ◽  
pp. 2202-2209 ◽  
Author(s):  
Dennis D. Tanner ◽  
Tony Pace ◽  
Tameichi Ochiai
Keyword(s):  
Vapor Phase ◽  
Hydrogen Bromide ◽  
Hydrogen Abstraction ◽  
Kinetic Studies ◽  
Abstraction Reaction ◽  
Substituted Alkanes ◽  
Kinetics Of ◽  
Hydrogen Abstraction Reaction ◽  
General Method

A general method for the evaluation of the kinetics of the vapor phase brominations of alkanes and substituted alkanes is presented. The method is applied to the bromination of 1-chlrobutane.The hydrogen abstraction reaction and its reversal are both found to be deactivated by the polar influence of the substituent; the effect, as predicted, falls off as the distance of the substituent from the C—H bond involved increases. In the vapor phase bromination of 1-chlorobutane, because of this deactivated reversal, transfer with hydrogen bromide cannot compete (< 10%) with transfer with molecular bromine.There was no evidence for anchimeric assistance by the neighboring chlorine atom during hydrogen abstraction.

A selectivity study of reaction of the carbonate radical anion with methyl β-d-cellobioside and methyl β-d-glucoside in oxygenated aqueous solutions

Holzforschung ◽  
2006 ◽  
Vol 60 (2) ◽  
pp. 130-136 ◽  
Author(s):  
Magnus Carlsson ◽  
Johan Lind ◽  
Gábor Merényi
Keyword(s):  
Radical Anion ◽  
Hydrogen Abstraction ◽  
Radical Anions ◽  
Bleaching Agent ◽  
Hydrogen Atoms ◽  
Carbonate Radical ◽  
Abstraction Reaction ◽  
Carbonate Radical Anion ◽  
Hydrogen Abstraction Reaction

Abstract In the presence of oxygen, radiolytically generated carbonate radical anions, CO3 •–, were reacted with methyl β-D-cellobioside and methyl β-D-glucoside. From the ensuing product pattern, it was concluded that CO3 •– abstracts hydrogen atoms predominantly from glucosidic C1–H bonds. This high intramolecular selectivity was rationalised mainly in terms of a polar effect on the transition state of the hydrogen abstraction reaction. The present findings are in sharp contrast to the relative inertness of CO3 •– towards glucosidic C1–H bonds previously observed in cotton linters. The reasons for this discrepancy are discussed in light of a possible future role of CO3 •– as a bleaching agent for pulp.

Role of an ethyl radical and the problem of HF(v) bimodal vibrational distribution in the F(2P) + C2H6 → HF(v) + C2H5 reaction

2018 ◽  
Vol 20 (41) ◽  
pp. 26634-26642 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
M. Garcia-Chamorro
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Classical Trajectories ◽  
Hydrogen Abstraction Reaction

A theoretical study of the dynamics of the F(2P) + C2H6 hydrogen abstraction reaction was presented using quasi-classical trajectories propagated on an ab initio fitted global potential energy surface, PES-2018.

Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms

2021 ◽  
Vol 1201 ◽  
pp. 113257
Author(s):  
Dorra Khiri ◽  
Sonia Taamalli ◽  
Duy Quang Dao ◽  
Thanh-Binh Nguyen ◽  
Laurent Gasnot ◽  
...  
Keyword(s):  
Hydrogen Abstraction ◽  
Kinetic Studies ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction
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