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Oxygen atom transfer (OAT) reactions catalyzed by three mononuclear molybdenum enzymes DMSOR,SO,and XO have attracted considerable attention but many issues are still unanswered.DFT-B3LYP+VDW+COSMOS methods have been employed to clarify the reaction mechanistic scenarios with the help of detailed frontier molecular orbital(FMO) analysis,electron donating orbital (EDO) and electron accepting orbital (EAO),Mulliken charge distribution and geometrical factors.