Rate constants for the reaction of OH radicals with COS, CS2 and CH3SCH3 over the temperature range 299–430 K
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Exploring the mechanism and kinetics of the reaction of carbon disulfide, CS<inf>2</inf>, with the Criegee intermediates CH<inf>2</inf>OO and (CH<inf>3</inf>)<inf>2</inf>COO
2022, Computational and Theoretical ChemistryCitation Excerpt :Hydroxyl radical is known as the main degrading agent of organic compounds in the troposphere [5]. However, it is proved that OH radical cannot solely degrade CS2 due to the high barrier involved in the CS2 + OH reaction [6–8]. Some experimental and theoretical investigations have revealed that OH could remove CS2 in the presence O2 molecule [1,9–10].
On adduct formation and reactivity in the OCS + OH reaction: A combined theoretical and experimental study
2017, Chemical Physics LettersComputational study of the hydrolysis of carbonyl sulphide: Thermodynamics and kinetic constants estimation using ab initio calculations
2017, Journal of Chemical ThermodynamicsCitation Excerpt :On the other hand, the non-catalytic hydrolysis reaction was characterized over a wide range of pH in aqueous solutions [54,55] by experimentalists and also using computational tools [56]. Taking into account its atmospheric implications, reactions of OCS with hydroxyl radicals [57–60], with O(3P) [61–64], singlet oxygen or molecular oxygen [65–68] and even atomic hydrogen [61] were analyzed. Equilibrium thermodynamic constant is calculated using the ab initio computed Gibbs energy variations over the temperature range 375–1500 K, so very accurate energy estimations are needed, and the calculation method selected in this case is described in the next Section.
Atmospheric oxidation of carbon disulfide (CS<inf>2</inf>)
2017, Chemical Physics LettersCitation Excerpt :Significant variation of CS2 concentration with altitude indicates that, it has a relatively short atmospheric lifetime. Kurylo [6] as well as Atkinson and Pitts [7] adopted pulsed H2O photolysis to produce OH and measured its concentration by means of resonance fluorescence technique to obtain the rate coefficient for R1. Kurylo [6] quoted the rate coefficient of R1 as 1.9 × 10−13 cm3 molecule−1 s−1, while Atkinson and Pitts reported an upper limit for R1 as 7 × 10−14 cm3 molecule−1 s−1 at 298.15 K.
The new pathway for methanol synthesis: Generation of methyl radicals from alkanes
2015, Journal of Environmental Chemical EngineeringQuantum chemical and theoretical kinetics studies on the reaction of carbonyl sulfide with H, OH and O(<sup>3</sup>P)
2012, Computational and Theoretical ChemistryCitation Excerpt :As mentioned in the introduction section, regarding the rate constants of the reaction R2, there are two groups of contradictory data in the literature. Some laboratories [6,8] have refuted the importance of this reaction and reported an upper limit of 5.0 × 106 L mol−1 s−1 at room temperature for the rate constant of the reaction R2. On the other hand, some laboratories have reported considerable values for the rate coefficients.
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Present address: Aeronomy Laboratories, NOAA Environmental Research Laboratories, Boulder, Colorado 80302, USA.