Mechanism and kinetics of the reaction of methyl acetate with Cl atom – A theoretical study
| Autor: | L. Sandhiya, M. Gnanaprakasam, Kittusamy Senthilkumar |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Radical Methyl acetate Kinetics 02 engineering and technology Atmospheric temperature range 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Biochemistry Medicinal chemistry 0104 chemical sciences chemistry.chemical_compound Reaction rate constant chemistry Acetyl chloride Atom Physical and Theoretical Chemistry 0210 nano-technology Alkyl |
| Zdroj: | Computational and Theoretical Chemistry. 1131:40-50 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2018.03.028 |
| Popis: | A mechanistic study on the H-atom abstraction and C O bond breaking reaction of methyl acetate with Cl atom is investigated by using electronic structure calculations. Three reaction pathways for the initial reactions were identified. Two pathways corresponding to H-atom abstraction from acetyl site (CH3C O) and methoxy site ( OCH3), leading to the formation of alkyl radical intermediate along with HCl. In the third pathway, acetyl chloride and CH3O radical is formed through the breaking of C O bond and addition of Cl atom at acetyl site of methyl acetate. Further, the reaction between alkyl radical intermediate and O2 is studied. The fate of the so formed alkyl peroxy radical is determined by reaction with other atmospheric oxidants, such as HO2, NO and NO2 radicals is studied. We have calculated the rate constant for the initial reactions using CVT with SCT corrections over the temperature range of 278–2000 K. |
| Databáze: | OpenAIRE |
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