Theoretical Study of the Oxidation Mechanisms of Naphthalene Initiated by Hydroxyl Radicals: The OH-Addition Pathway

2014 ◽  
Vol 118 (26) ◽  
pp. 4593-4610 ◽  
Author(s):  
Abolfazl Shiroudi ◽  
Michael S. Deleuze ◽  
Sébastien Canneaux
Keyword(s):  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Oxidation Mechanisms ◽  
Addition Pathway

Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O2 addition reaction pathways

2015 ◽  
Vol 17 (20) ◽  
pp. 13719-13732 ◽  
Author(s):  
A. Shiroudi ◽  
M. S. Deleuze ◽  
S. Canneaux
Keyword(s):  
Hydroxyl Radicals ◽  
Ground State ◽  
Density Functional ◽  
Theoretical Study ◽  
Addition Reaction ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Oxidation Mechanisms ◽  
Electronic Ground

Atmospheric oxidation of the naphthalene–OH adduct [C10H8OH]˙ (R1) by molecular oxygen in its triplet electronic ground state has been studied using density functional theory along with the B3LYP, ωB97XD, UM05-2x and UM06-2x exchange–correlation functionals.

Theoretical Study on Hg0 Adsorption and Oxidation Mechanisms over CuCl2-Impregnated Carbonaceous Material Surface

2018 ◽  
Vol 32 (6) ◽  
pp. 7125-7131 ◽  
Author(s):  
Wenqi Qu ◽  
Yingju Yang ◽  
Fenghua Shen ◽  
Jianping Yang ◽  
Shihao Feng ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Carbonaceous Material ◽  
Material Surface ◽  
Oxidation Mechanisms

Theoretical study of the reaction of hydroxyl radicals with uridine: the influence of ribose and solvent

2014 ◽  
Vol 12 (31) ◽  
pp. 5891-5897 ◽  
Author(s):  
Ya Gao ◽  
Xiayu Chen ◽  
Li Zhong ◽  
Wei Yao ◽  
Shujin Li
Keyword(s):  
Solvent Effect ◽  
Hydroxyl Radicals ◽  
Theoretical Study

The reaction of ˙OH with uridine has been investigated. The influence of ribose and the solvent effect are presented.

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

1999 ◽  
Vol 103 (19) ◽  
pp. 3750-3765 ◽  
Author(s):  
Jerzy T. Jodkowski ◽  
Marie-Thérèse Rayez ◽  
Jean-Claude Rayez ◽  
Tibor Bérces ◽  
Sándor Dóbé
Keyword(s):  
Hydrogen Atom ◽  
Hydroxyl Radicals ◽  
Theoretical Study ◽  
Hydrogen Abstraction ◽  
Kinetics Of

Comparison of the reactivity of ibuprofen with sulfate and hydroxyl radicals: An experimental and theoretical study

2017 ◽  
Vol 590-591 ◽  
pp. 751-760 ◽  
Author(s):  
Zhihui Yang ◽  
Rongkui Su ◽  
Shuang Luo ◽  
Richard Spinney ◽  
Meiqiang Cai ◽  
...  
Keyword(s):  
Hydroxyl Radicals ◽  
Theoretical Study

Reaction of Ethylene with Hydroxyl Radicals:  A Theoretical Study†

2006 ◽  
Vol 110 (21) ◽  
pp. 6960-6970 ◽  
Author(s):  
Juan P. Senosiain ◽  
Stephen J. Klippenstein ◽  
James A. Miller
Keyword(s):  
Hydroxyl Radicals ◽  
Theoretical Study

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

2014 ◽  
Vol 16 (41) ◽  
pp. 22805-22814 ◽  
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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