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The mechanism for molecular oxygen oxidation of 2,3,6-trimethylphenol(TMP)or 4-chloro-2,3,6-trimethylphenol(CTP)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.