Theoretical Study of the Kinetics of the Hydrogen Abstraction from Methanol. 3. Reaction of Methanol with Hydrogen Atom, Methyl, and Hydroxyl Radicals

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.

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Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene

Chemical Physics Letters ◽

10.1016/j.cplett.2004.12.087 ◽

2005 ◽

Vol 402 (4-6) ◽

pp. 460-467 ◽

Cited By ~ 3

Author(s):

Xin-Juan Hou ◽

Thanh Lam Nguyen ◽

Shaun A. Carl ◽

Jozef Peeters ◽

Minh Tho Nguyen

Keyword(s):

Theoretical Study ◽

Hydrogen Abstraction ◽

Kinetics Of

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Theoretical study of the mechanisms and kinetics of the reactions of hydroperoxy (HO2) radicals with hydroxymethylperoxy (HOCH2O2) and methoxymethylperoxy (CH3OCH2O2) radicals

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02747g ◽

2014 ◽

Vol 16 (41) ◽

pp. 22805-22814 ◽

Cited By ~ 8

Author(s):

Youxiang Shao ◽

Hua Hou ◽

Baoshan Wang

Keyword(s):

Formic Acid ◽

Temperature Dependence ◽

Hydroxyl Radicals ◽

Theoretical Study ◽

Peroxy Radical ◽

Radical Reactions ◽

Kinetics Of

The peroxy–peroxy radical reactions show spin, conformation and temperature dependence, forming formic acid and hydroxyl radicals.

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Kinetics of hydrogen abstraction from desflurane by OH and Cl radicals – A theoretical study

Chemical Physics Letters ◽

10.1016/j.cplett.2019.04.059 ◽

2019 ◽

Vol 728 ◽

pp. 142-147 ◽

Cited By ~ 3

Author(s):

Xuan T. Le ◽

Tam V.-T. Mai ◽

Minh v. Duong ◽

Lam K. Huynh

Keyword(s):

Theoretical Study ◽

Hydrogen Abstraction ◽

Kinetics Of

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Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07282d ◽

2016 ◽

Vol 18 (6) ◽

pp. 4594-4607 ◽

Cited By ~ 21

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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THE KINETICS OF REACTION OF 2,2-DIPHENYL-1-PICRYLHYDRAZYL WITH PHENOLS

Canadian Journal of Chemistry ◽

10.1139/v61-202 ◽

1961 ◽

Vol 39 (8) ◽

pp. 1588-1594 ◽

Cited By ~ 70

Author(s):

J. S. Hogg ◽

D. H. Lohmann ◽

K. E. Russell

Keyword(s):

Hydrogen Atom ◽

Steric Hindrance ◽

Hydrogen Abstraction ◽

Phenoxy Radical ◽

First Order ◽

Rate Determining Step ◽

Kinetics Of Reaction ◽

Kinetics Of

The kinetics of reaction between 2,2-diphenyl-1-picrylhydrazyl (DPPH) and a wide variety of phenols have been studied. The rate of disappearance of DPPH is of first order with respect to both the DPPH and the reacting phenol. The rates of reaction can be roughly correlated with the Hammett σ value of the phenol substituent in the range −0.4 < σ < 0.2, a ρ value of −6 being obtained. t-Butyl groups in both ortho positions of the phenol give rise to steric hindrance, the reduction in rate being largely due to a reduction in the A factor. Hydrogen abstraction from the less reactive phenols is strongly retarded by the product, 2,2-diphenyl-1-picrylhydrazine.The rate-determining step probably involves the abstraction of a hydrogen atom from the phenol by the DPPH to give diphenylpicrylhydrazine and a phenoxy radical. The retardation by diphenylpicrylhydrazine is readily explained if this primary step is reversible.

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