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The mechanism for aerobic oxidation of 2,3,6-trimethylphenol(TMP)to 2,3,6-trimethyl-1,4-benzoquinone(TMBQ)catalyzed by CuCl has been studied using DFT calculations,and the effect of added Cl-was proved to be essential.Dinuclear species(μ-η2:η2-peroxo)dicopper(Ⅱ)has been recommended to be the true catalyst in the oxidation of phenols to benzoquinones1,2.