Addition and abstraction reaction mechanism of 2,4,5-trimethylphenol with OH radical – A first principle study

2016 ◽  
Vol 1092 ◽  
pp. 90-107 ◽  
Author(s):  
Basheer Aazaad ◽  
Angappan Mano Priya ◽  
Lakshmipathi Senthilkumar
Keyword(s):  
Reaction Mechanism ◽  
Oh Radical ◽  
First Principle ◽  
Abstraction Reaction

DFT study on abstraction reaction mechanism of oh radical with 2-methoxyphenol

2017 ◽  
Vol 30 (12) ◽  
pp. e3713 ◽  
Author(s):  
Angappan Mano Priya ◽  
Senthilkumar Lakshmipathi
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
Oh Radical ◽  
Abstraction Reaction

scholarly journals Theoretical study on Reaction Mechanism of methylene amidogen H2CN with OH radical

2020 ◽  
Vol 545 ◽  
pp. 012023
Author(s):  
Jing-Lin Pang ◽  
Yue-Mei Wang ◽  
Xian-Ming Zhang ◽  
Yu-Peng Hua ◽  
Zhen Wu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Theoretical Study ◽  
Oh Radical

The dynamics of the Hg + Br2 reaction: elucidation of the reaction mechanism for the Br exchange reaction

2017 ◽  
Vol 19 (25) ◽  
pp. 16433-16445 ◽  
Author(s):  
P. G. Jambrina ◽  
M. Menéndez ◽  
F. J. Aoiz
Keyword(s):  
Reaction Mechanism ◽  
Exchange Reaction ◽  
Complex Dynamics ◽  
Abstraction Reaction

The mechanism of the Hg + Br2 abstraction reaction reveals a richer and more complex dynamics that that could be expected.

Reaction mechanism, energetics, and kinetics of the water-assisted thioformaldehyde + ˙OH reaction and the fate of its product radical under tropospheric conditions

2020 ◽  
Vol 22 (18) ◽  
pp. 10027-10042 ◽  
Author(s):  
Parandaman Arathala ◽  
Mark Katz ◽  
Rabi A. Musah
Keyword(s):  
Reaction Mechanism ◽  
Water Molecule ◽  
Oh Radical ◽  
Single Water Molecule ◽  
Kinetics Of

The reaction of thioformaldehyde with OH radical assisted by a single water molecule in the atmosphere is negligible.

scholarly journals The Reactions of Hydroxyl Radicals with 1,4-and 1,3-Cyclohexadiene in Aqueous Solution

1988 ◽  
Vol 43 (9) ◽  
pp. 1201-1205 ◽  
Author(s):  
Xian-Ming Pan ◽  
Eugenie Bastian ◽  
Clemens von Sonntag
Keyword(s):  
Hydroxyl Radicals ◽  
Pulse Radiolysis ◽  
Hydrogen Abstraction ◽  
Material Balance ◽  
Oh Radicals ◽  
Oh Radical ◽  
Product Analysis ◽  
Γ Irradiation ◽  
Abstraction Reaction ◽  
G Value

Abstract The reactions of radiolytically generated hydroxyl radicals and H atoms with 1,4- and 1,3-cyclohexadiene were studied by pulse radiolysis and product analysis. Hydrogen abstraction from these substrates by the OH radical yields the cyclohexadienyl radical (ε (310 nm) = 4400 dm3 mol-1 cm-1 from the reaction of the H atom with benzene) with an efficiency of 50% (0.29 ,μmol J-1) in the case of 1,4-cyclohexadiene and 25% (0.15 ,μmol J-1) in the case of 1,3-cyclohexadiene as determined by pulse radiolysis. The remaining OH radicals add to the olefin. In 1.4-cyclohexa- diene the yield of the resulting adduct radicals has been determined in a steady-state 60Co-γ-irradiation experiment by reducing it with added 1.4-dithiothreitol (DTT) to 4-hydroxycyc- lohexene. There are two sites of OH radical attack in the case of 1.3-cyclohexadiene, and only the alkyl radical is reduced quantitatively by DTT (G(3-hydroxycyclohexene) = 0.15 ,μmol J-1). From material balance considerations it is concluded that the allylic radical must be formed with a G value of 0.28 ,μmol J-1 but largelv escapes reduction by DTT (G(4-hvdroxycyclohexene) = 0.03 ,μmol J-1). H atoms add preferentially to the double bonds of 1,4- and 1,3-cyclohexadiene (78% and 93%, respectively), while the O.- radical (the basic form of the OH radical) undergoes mainly H- abstraction (92% and 83%, respectively). The radicals formed in these systems decay bimolecularly (2k = 2.8 x 109 dm3 mol-1 s-1). In their combination reactions the cyclohexadienyl radicals form the four possible dimers in propor­tions such that the dienyl radical moiety shows a 2:1 preference to react from its central (1a) rather than from a terminal carbon atom (1b). Cyclohexadienyl radicals and the OH- and H-adduct radicals also cross-tcrminate by disproportionation and dimerization. Material balance has been obtained for the 1,4-cyclohexadiene system in N2O-Saturated solution (10-2 mol dm-3) at a dose rate of 0.14 Gy s-1, the products (G values in ,μmol J-1) being: benzene (0.085), 4-hydroxycyclohexene (0.25), cyclohexadienyl-dimers (0.144). cvclohexadienyl-OH-adduct- dimers (0.02), OH-adduct-dimers (0.02). Some of the 4-hydroxycyclohcxene is formed in an H-abstraction reaction by the OH-adduct radical from 1,4-cyclohexadiene.

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