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.
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