Abstract
The oxidation mechanism of ethylbenzene to acetophenone by tert-butyl hydrogen peroxide has been studied at the (U)M06-2X-D3/def2-SVP level of theory. Results showed that a series of hydrogen abstraction processes and radical combination lead to the formation of the 1,1-dimethylethyl-1-phenylethyl peroxide, which is a key intermediate. Then the decomposition of this peroxide generates acetophenone and other by-products. Condensed Fukui Function and Natural Bond Orbital theory were applied to reveal the reaction position and explain chemical stereoselectivity. Two notable hyperconjugation effects were also reported in the transition state structure.
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