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Theoretical studies of the reactions of methyl ethyl ether with hydrogen atom, triplet oxygen atom and methyl radical

Chemical Physics Letters, ISSN: 0009-2614, Vol: 790, Page: 139346
2022
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  • Mentions
    1
    • News Mentions
      1
      • 1

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Findings from Tianjin University Update Understanding of Chemicals and Chemistry (Theoretical Studies of the Reactions of Methyl Ethyl Ether With Hydrogen Atom, Triplet Oxygen Atom and Methyl Radical)

2023 MAR 01 (NewsRx) -- By a News Reporter-Staff News Editor at Chemicals & Chemistry Daily Daily -- Research findings on Chemicals and Chemistry are

Article Description

An analysis of reaction mechanisms and kinetics of the CH 3 OC 2 H 5  + H, CH 3 OC 2 H 5  + CH 3 • and CH 3 OC 2 H 5  + O( 3 P) reactions has been examined. The M06-2X/cc-pVTZ level of theory has been used to calculate the geometries of all species and the standard reaction Gibbs free energy was calculated at the same theory. Fifteen reaction channels have been described, including the H-abstraction channels and CH 3 -transfer channels. Electronic energies were refined by CCSD(T)/CBS method and the rate coefficients were calculated using CVT/SCT method. For the title reactions, the H-abstraction channels from the CH 2 group were identified as major reaction channels.

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