scholarly journals Theoretical study of adducts of dimethyl sulfide with hydroperoxyl and hydroxyl radicals

2006 ◽  
Vol 326 (2-3) ◽  
pp. 335-343 ◽  
Author(s):  
Simone Aloisio
Keyword(s):  
Hydroxyl Radicals ◽  
Dimethyl Sulfide ◽  
Theoretical Study

scholarly journals H–Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveil an Alternative Pathway to Dimethyl Sulfoxide.

2020 ◽  
Author(s):  
Zoi Salta ◽  
Jacopo Lupi ◽  
Vincenzo Barone ◽  
Oscar Ventura
Keyword(s):  
Dimethyl Sulfoxide ◽  
Hydroxyl Radicals ◽  
Quantum Chemical ◽  
Dimethyl Sulfide ◽  
Computational Study ◽  
Alternative Pathway ◽  
Oxidation Mechanism ◽  
State Theory ◽  
Rate Coefficients ◽  
Reduced Sulfur Compounds

<div> Elucidation of the oxidation mechanism of naturally emitted reduced sulfur compounds, especially dimethyl sulfide, plays a central role in understanding background acid precipitation in the natural environment. Most frequently, theoretical studies of the addition and H-elimination reactions of dimethyl sulfide with hydroxyl radicals are studied considering the presence of oxygen that further reacts with the radicals formed in the initial steps. Although the reaction of intermediate species with additional hydroxyl radicals has been considered as part of the global mechanism of oxidation, few if any attention has been dedicated to the possibility of reactions of the initial radicals with a second •OH molecule. In this work we performed a computational study using quantum-chemical methods, of the mechanism of H-abstraction from dimethyl sulfide under normal atmospheric conditions and in reaction chambers at different O2 partial pressure, including complete absence of oxygen. Additionally, important rate coefficients were computed using canonical and variational transition state theory. The rate coefficient for abstraction affords a 4.72 x 10-12 cm3 molecule1 s-1 value, very close to the most recent experimental one (4.13 x 10-12 cm3 molecule-1 s-1). According to our best results, the initial methyl thiomethyl radical was obtained at -25.2 kcal/mol (experimentally -22.4 kcal/mol), and four important paths were identified on the potential energy surface. From the interplay of thermochemical and kinetic arguments, it was possible to demonstrate that the preferred product of the reaction of dimethyl sulfide with two hydroxyl radicals, is actually dimethyl sulfoxide. </div><div> </div>

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

Tropospheric reactions of dimethyl sulfide with nitrogen oxide (NO3) and hydroxyl radicals

1984 ◽  
Vol 88 (8) ◽  
pp. 1584-1587 ◽  
Author(s):  
Roger Atkinson ◽  
James N. Pitts ◽  
Sara M. Aschmann
Keyword(s):  
Nitrogen Oxide ◽  
Hydroxyl Radicals ◽  
Dimethyl Sulfide

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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