Kinetic study of some elementary reactions of sulfur compounds including reactions of S and SO with OH radicals

1979 ◽  
Vol 11 (6) ◽  
pp. 569-577 ◽  
Author(s):  
J. L. Jourdain ◽  
G. Le Bras ◽  
J. Combourieu
Keyword(s):  
Kinetic Study ◽  
Sulfur Compounds ◽  
Oh Radicals ◽  
Elementary Reactions

Kinetic study of reactions of some organic sulfur compounds with oh radicals

1984 ◽  
Vol 18 (12) ◽  
pp. 2621-2626 ◽  
Author(s):  
H. Mac Leod ◽  
J.L. Jourdain ◽  
G. Poulet ◽  
G. Le Bras
Keyword(s):  
Kinetic Study ◽  
Sulfur Compounds ◽  
Organic Sulfur ◽  
Oh Radicals ◽  
Organic Sulfur Compounds

Gas-Phase Oxidation of Methyl Crotonate and Ethyl Crotonate. Kinetic Study of Their Reactions toward OH Radicals and Cl Atoms

2012 ◽  
Vol 116 (24) ◽  
pp. 6127-6133 ◽  
Author(s):  
Mariano A. Teruel ◽  
Julio Benitez-Villalba ◽  
Norma Caballero ◽  
María B. Blanco
Keyword(s):  
Kinetic Study ◽  
Gas Phase ◽  
Oh Radicals ◽  
Phase Oxidation ◽  
Gas Phase Oxidation ◽  
Cl Atoms

Mechanistic and Kinetic Study of Atmospheric Oxidation of Chlordane Initiated by OH Radicals

2019 ◽  
Vol 16 (8) ◽  
pp. 647-655
Author(s):  
Zhezheng Ding ◽  
Yayi Yi ◽  
Fei Xu ◽  
Qingzhu Zhang ◽  
Xiaoli Xu ◽  
...  
Keyword(s):  
Density Functional ◽  
Single Point ◽  
Oxidation Mechanism ◽  
Oxidation Products ◽  
Oh Radicals ◽  
Atmospheric Conditions ◽  
Geometrical Structures ◽  
Elementary Reactions ◽  
Atmospheric Fate ◽  
High Concentrations

Chlordane, one of the extremely hazardous Persistent Organic Pollutants (POPs), was widely used as pesticides all over the world and its residues have been detected at high concentrations in many areas. As a species of Semi-Volatile Organic Compounds (SVOCs), chlordane exists mainly in the atmosphere where it can be migrated and transformed. Due to the carcinogenic and mutagenic properties, understanding its atmospheric fate is of great significance. In the present work, the oxidation mechanism of chlordane initiated by OH radicals under the atmospheric conditions was investigated by using Density Functional Theory (DFT). The geometrical structures were optimized at the M06- 2X/6-311+g(d,p) level and single-point energies were calculated at the M06-2X/6-311+g(3df,2p) level. The relevant rate constants of the key elementary reactions were calculated by using Rice-Ramsperger- Kassel-Marcus (RRKM) theory at 298 K and 1 atm. All of the energetically favorable pathways were discussed in detail, and theoretical results showed that the oxidation products are dichlorochlordene, hydroxychlrodane, cycloketone and dichloracyl. Combined with available experimental observation, this study can, therefore, help to clarify the atmospheric fate of chlordane.

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