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• W2978703502 abstract "In this short communication, the kinetic discrepancy between calculation and experiment for the hydrogen abstraction reaction of t-amyl methyl ether by OH radicals is resolved by combining (i) an accurate potential energy surface, including the newly found lowest-lying structures of the reactant and transition states, explored at the CCSD(T)/CBS//M06-2X/aug-cc-pVTZ level and (ii) a rigorous master equation/Rice–Ramsperger–Kassel–Marcus (ME/RRKM) rate model, which includes the corrections of the hindered internal rotation and tunneling effects, to account for pressure and temperature effects." @default.
• W2978703502 created "2019-10-10" @default.
• W2978703502 creator A5056522373 @default.
• W2978703502 creator A5057145784 @default.
• W2978703502 date "2020-01-01" @default.
• W2978703502 modified "2023-10-16" @default.
• W2978703502 title "The role of low-lying conformers and pressure effect in kinetic modeling of hydrogen abstraction of tertiary amyl methyl ether by OH radicals" @default.
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• W2978703502 doi "https://doi.org/10.1016/j.fuel.2019.116313" @default.
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