Kinetic and ab initio theoretical study of hydrogen atom abstraction from thiols by thiyl radicals: basis rate expressions for reactions of sulfur-centered radicals

1992 ◽  
Vol 96 (17) ◽  
pp. 7037-7043 ◽  
Author(s):  
M. S. Alnajjar ◽  
M. S. Garrossian ◽  
S. T. Autrey ◽  
K. F. Ferris ◽  
J. A. Franz
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Theoretical Study ◽  
Hydrogen Atom Abstraction ◽  
Thiyl Radicals

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.

A theoretical study of hydrogen—atom abstraction by methyl radical

Tetrahedron ◽  
1988 ◽  
Vol 44 (24) ◽  
pp. 7621-7625 ◽  
Author(s):  
J.M Lluch ◽  
J Bertran ◽  
J.J Dannenberg
Keyword(s):  
Hydrogen Atom ◽  
Theoretical Study ◽  
Hydrogen Atom Abstraction ◽  
Methyl Radical

Ab initio-based kinetics of hydrogen atom abstraction from methyl propionate by H and CH3 radicals: a biodiesel model

2021 ◽  
Author(s):  
Jamelah S. Al-Otaibi ◽  
Mohamed A. M. Mahmoud ◽  
Aljawhara H. Almuqrin ◽  
Tarek M. El-Gogary ◽  
Mohamed A. Abdel-Rahman ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Hydrogen Atom Abstraction ◽  
Methyl Propionate ◽  
Kinetics Of

Thiyl Radicals. II. Reactions of meso-Substituted Anthracene Derivatives with Oxygen and Mercaptoacetic Acid

1963 ◽  
Vol 16 (5) ◽  
pp. 845 ◽  
Author(s):  
ALJ Beckwith ◽  
LB See
Keyword(s):  
Acetic Acid ◽  
Free Radical ◽  
Hydrogen Atom ◽  
Alkyl Substituent ◽  
Mercaptoacetic Acid ◽  
Hydrogen Atom Abstraction ◽  
Chain Mechanism ◽  
Radical Chain ◽  
Thiyl Radicals ◽  
Anthracene Derivatives

9-Methyl- and 9-benzylanthracene each react readily with mercaptoacetic acid and oxygen in benzene yielding (9-methyl-10-anthry1thio)acetic acid and(9-benzyl-10-anthry1thio)acetic acid respectively. There is no evidence for hydrogen atom abstraction from the alkyl substituent by free thiyl radicals. 9,10-Dimethylanthracene, when similarly treated, affords α-(carboxymethylthio)-9,10-dimethylanthracene, but 9,10-diphenylanthracene remains unaffected. These results are consistent with the free-radical-chain mechanism previously suggested.1

Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate

2016 ◽  
Vol 18 (6) ◽  
pp. 4594-4607 ◽  
Author(s):  
Ting Tan ◽  
Xueliang Yang ◽  
Yiguang Ju ◽  
Emily A. Carter
Keyword(s):  
Hydrogen Atom ◽  
Ab Initio ◽  
Hydrogen Abstraction ◽  
Hydrogen Atom Abstraction ◽  
Kinetics Studies ◽  
Kinetics Of ◽  
Methyl Propanoate

The kinetics of hydrogen abstraction by five radicals (H, CH3, O(3P), OH, and HO2) from a biodiesel surrogate, methyl propanoate (MP), is theoretically investigated.

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