Abstract
Experiment indicates that [Bmim]OH can effectively accelerate the oxidation reaction rate of cumene and improve the conversion of cumene. To investigate the catalytic effect of [Bmim]OH, the mechanism of molecular oxygen-activated [Bmim]OH-catalyzed oxidation reaction of cumene was proposed using the dispersion-corrected DFT-D3 calculation method. The nature of the catalytic effect of [Bmim]OH ionic liquid and the catalytic active site were investigated. The [Bmim]OH carbine-water structure plays an obvious catalytic role in the oxidation of cumene, which can induce the OO homolytic cleavage in cumyl hydroperoxide (CHP), leading to the formation of cumylhydroxy radicals (RO•) and carbene-OH radical-like intermediates, both of which are beneficial to the reactant with H of benzylic CH bond to accelerate the formation of cumyl radicals, involving in the propagation reaction that resulting in the formation of hydroperoxide and increasing the conversion of cumene. The overall reaction rate control step is the OO activation of CHP by [Bmim]OH carbine-water structure, which needs to overcome the energy barrier of 20.2 kcal/mol, lower than the auto-decomposition reaction energy barrier of CHP. The present results provide some new insights and understanding for the mechanism of the cumene oxidation catalyzed by ionic liquids.
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