Theoretical study of the solvent effect on the hydrogen abstraction reaction of the methyl radical with hydrogen peroxide †

2000 ◽  
pp. 977-981 ◽  
Author(s):  
Annelies Delabie ◽  
Steven Creve ◽  
Betty Coussens ◽  
Minh Tho Nguyen
Keyword(s):  
Hydrogen Peroxide ◽  
Solvent Effect ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Methyl Radical ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Theoretical study of the F(2P) + NH3 → HF + NH2 reaction on an accurate potential energy surface: dynamics and kinetics

2019 ◽  
Vol 21 (21) ◽  
pp. 11385-11394 ◽  
Author(s):  
Li Tian ◽  
Yongfa Zhu ◽  
Hongwei Song ◽  
Minghui Yang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Surface Dynamics ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction

Competition of the direct and indirect mechanisms in the hydrogen abstraction reaction between F and NH3.

Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom

2008 ◽  
Vol 450 (4-6) ◽  
pp. 186-191 ◽  
Author(s):  
Hao Sun ◽  
Hongqing He ◽  
Yaru Pan ◽  
Xiumei Pan ◽  
Zesheng Li ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction ◽  
Cl Atom

Methyl Radicals in Solid Acetonitrile: Decay or No Decay

1974 ◽  
Vol 52 (11) ◽  
pp. 2171-2174 ◽  
Author(s):  
Frederick Peter Sargent ◽  
Marshall Grant Bailey ◽  
Edward Michael Gardy
Keyword(s):  
Thermal Stability ◽  
Hydrogen Abstraction ◽  
Low Energy ◽  
Quantum Mechanical ◽  
Methyl Radicals ◽  
Methyl Radical ◽  
Cyanide Ion ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction ◽  
Thermal Stability Of

A comparison of both the e.s.r. spectra and the thermal stability of the radicals produced in γ radiolysis and 185 nm photolysis of acetonitrile shows that the former are not free methyl radicals. The initial species formed by γ radiolysis can be converted by photobleaching into a methyl radical weakly associated with a cyanide ion. The methyl radical of this CH3---CN−pair decays via hydrogen abstraction, whereas the free methyl radicals produced by 185 nm photolysis of acetonitrile are quite stable at 77 K. We ascribe the low energy of activation for the hydrogen abstraction reaction in the γ irradiated samples not primarily to quantum mechanical tunnelling but to perturbation by the cyanide ion.

Theoretical study of the kinetics of the hydrogen abstraction reaction H2O2+O(3P)→OH+HO2

2003 ◽  
Vol 664-665 ◽  
pp. 189-196 ◽  
Author(s):  
Y Tarchouna ◽  
M Bahri ◽  
N Jaı̈dane ◽  
Z Ben Lakhdar ◽  
J.P Flament
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Kinetics Of ◽  
Hydrogen Abstraction Reaction

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.

Theoretical study of the hydrogen abstraction reaction of CH3OH with NCO

2007 ◽  
Vol 105 (8) ◽  
pp. 967-972 ◽  
Author(s):  
Y.-Z. Tang ◽  
H. Sun ◽  
Y.-R. Pan ◽  
X.-M. Pan ◽  
R.-S. Wang
Keyword(s):  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Abstraction Reaction ◽  
Hydrogen Abstraction Reaction
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