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This study investigates the oxidation mechanism of ethylbenzene to acetophenone using tert-butyl hydrogen peroxide through theoretical and computational methods. Key findings include the identification of a crucial intermediate, 1,1-dimethylethyl-1-phenylethyl peroxide, and the elucidation of the reaction pathways involving hydrogen abstraction and radical combination. The research highlights the potential for improved catalytic processes in the synthesis of acetophenone, offering insights into reaction mec

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ashpu.3245

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EN