Reaction Kinetics of Hydrogen Atom Abstraction from C4–C6 Alkenes by the Hydrogen Atom and Methyl Radical

2018 ◽  
Vol 122 (23) ◽  
pp. 5202-5210 ◽  
Author(s):  
Quan-De Wang ◽  
Zi-Wu Liu
Keyword(s):  
Hydrogen Atom ◽  
Reaction Kinetics ◽  
Hydrogen Atom Abstraction ◽  
Methyl Radical ◽  
Kinetics Of

Reaction kinetics of hydrogen atom abstraction from isopentanol by the H atom and HO2˙ radical

2018 ◽  
Vol 20 (16) ◽  
pp. 10895-10905
Author(s):  
Prajakta Rajaram Parab ◽  
K. Alexander Heufer ◽  
Ravi Xavier Fernandes
Keyword(s):  
Hydrogen Atom ◽  
Transition State ◽  
Reaction Kinetics ◽  
Hydrogen Atom Abstraction ◽  
Abstraction Reaction ◽  
Kinetics Of ◽  
Ho2 Radical

The formation of the transition state for the H-abstraction reaction from isopentanol by the HO2˙ radical.

scholarly journals Kinetics of Hydrogen Atom Abstraction from Substrate by an Active Site Thiyl Radical in Ribonucleotide Reductase

2014 ◽  
Vol 136 (46) ◽  
pp. 16210-16216 ◽  
Author(s):  
Lisa Olshansky ◽  
Arturo A. Pizano ◽  
Yifeng Wei ◽  
JoAnne Stubbe ◽  
Daniel G. Nocera
Keyword(s):  
Hydrogen Atom ◽  
Ribonucleotide Reductase ◽  
Active Site ◽  
Hydrogen Atom Abstraction ◽  
Thiyl Radical ◽  
Kinetics Of

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

Initiation mechanisms in radical polymerizations : Reaction of cumyloxy radicals with methyl methacrylate and styrene

1982 ◽  
Vol 35 (10) ◽  
pp. 2013 ◽  
Author(s):  
E Rizzardo ◽  
AK Serelis ◽  
DH Solomon
Keyword(s):  
Double Bond ◽  
Hydrogen Atom ◽  
Methyl Methacrylate ◽  
Rate Constants ◽  
Polymer Structure ◽  
Hydrogen Atom Abstraction ◽  
Methyl Radicals ◽  
Methyl Radical ◽  
Constant Rate ◽  
Radical Generation

Cumyloxy (1-methyl-1-phenylethoxy) radicals have been generated by thermolysis (60�) of dicumyl hyponitrite in methyl methacrylate and styrene. The carbon-centred radicals formed by interaction of cumyloxyl with the respective monomers were trapped as stable adducts of 1,1,3,3-tetramethyl-isoindolin-2-yloxyl. Extensive hydrogen atom abstraction and methyl radical generation as well as double-bond addition were observed in methyl methacrylate. Styrene underwent only double-bond addition by both cumyloxy and methyl radicals. Some possible implications of these results for polymer structure are discussed. A kinetic study of the decomposition of dicumyl hyponitrite in cyclohexane at various temperatures gave k=7.7 × 1014exp(-13600/T) s-1 for the rate constant. Rate constants for the addition of cumyloxyl to methyl methacrylate (k ≈ 2 × 104 dm3 mol-1 s-1) and styrene (k≈2 × 105 dm3 mol-1 s-1) at 60�have been estimated.

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

scholarly journals Theoretical study of the addition and hydrogen abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene

2018 ◽  
Vol 83 (10) ◽  
pp. 1113-1122
Author(s):  
Huu Nguyen ◽  
Xuan Nguyen
Keyword(s):  
Transition State Theory ◽  
Energy Surface ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Single Point ◽  
State Theory ◽  
Hydrogen Atom Abstraction ◽  
Methyl Radical ◽  
Variational Transition State Theory ◽  
Kinetics Of

The mechanism, thermochemistry and kinetics of the addition and hydrogen-atom abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene were investigated by ab initio calculations. The potential energy surface (PES) of the reactions were calculated by single point calculations at the CCSD(T)/6-311++G(3df,2p) level based on geometries at the B3LYP/6-311++G(3df,2p) level. The rate constants of various product channels were estimated by the variational transition state theory (VTST) and are discussed for the seven reactions in the temperature range of 300?2000 K and at 101325 Pa pressure. The calculated results showed that all the hydrogen abstraction reactions are more favorable than the addition ones.

Structure and Reactivity of Methyl Radical — Cyanide Ion Pairs in Crystal I and Crystal II of Acetonitrile

1974 ◽  
Vol 52 (15) ◽  
pp. 2840-2844 ◽  
Author(s):  
Estel Dean Sprague ◽  
Keiji Takeda ◽  
Jih Tzong Wang ◽  
Ffrancon Williams
Keyword(s):  
Hydrogen Atom ◽  
Hyperfine Splitting ◽  
Radical Anion ◽  
Strong Dependence ◽  
Ion Pairs ◽  
Hydrogen Atom Abstraction ◽  
Methyl Radicals ◽  
Methyl Radical ◽  
Cyanide Ion ◽  
Radical Reactivity

The extent of interaction between methyl radicals and cyanide ions produced in pairs by dissociative electron capture in the two solid phases of acetonitrile has been studied by e.s.r. using CD313CN. Although no interaction is observed when the radical–anion pairs are generated by photobleaching the acetonitrile dimer radical anion in Crystal I, a very weak interaction as evidenced by an isotropic 13C hyperfine splitting of 3.4 G is found for the corresponding species produced from the acetonitrile monomer radical anion in Crystal II. The rate of hydrogen atom abstraction by the methyl radical in Crystal I is at least a factor of 10 greater than in Crystal II at the same temperature over the range 77–113 K. These results show that the weak perturbation of the methyl radical by the cyanide ion does not enhance methyl radical reactivity in hydrogen atom abstraction. Evidence from 13C hyperfine splitting measurements on [Formula: see text] indicates that the configuration of the methyl radical is planar in these radical–anion pairs. It is emphasized that quantum mechanical tunneling provides a satisfactory explanation for the low apparent activation energies, the curved Arrhenius plots, and the abnormally large deuterium isotope effects which characterize hydrogen atom abstraction reactions by methyl radicals in glassy and crystalline solids at low temperatures. Moreover, since the tunneling rate is extremely sensitive to the width of the barrier, methyl radical reactivity is expected to show a very strong dependence on the precise geometry of the reacting partners in the solid state.

Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation

2017 ◽  
Vol 121 (9) ◽  
pp. 1890-1899 ◽  
Author(s):  
Chong-Wen Zhou ◽  
John M. Simmie ◽  
Kieran P. Somers ◽  
C. Franklin Goldsmith ◽  
Henry J. Curran
Keyword(s):  
Hydrogen Atom ◽  
Modeling And Simulation ◽  
Chemical Kinetics ◽  
Hydrogen Atom Abstraction ◽  
Combustion Modeling ◽  
Kinetics Of

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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