New Advances in Chemical Research in 2021. Catalysts are in the same phase as the reactants. Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 530-62-1, Name is Di(1H-imidazol-1-yl)methanone, molecular formula is C7H6N4O, belongs to benzoxazole compound. In a document, author is Li, Xiaoyan, Synthetic Route of 530-62-1.
The umpolung reaction catalyzed by N-heterocyclic carbenes (NHCs) has been widely studied and well recognized, but their role in the nonpolar inversion reaction under oxidative condition has been rarely reported. In this paper, the mechanism of the oxidative nonpolar inversion reaction catalyzed by NHCs to produce benzoxazole is investigated in detail. The reaction occurs through five processes. For oxidation in the second process, two successive tautomerizations followed by oxidation are energetically more favorable than the other two pathways. The rate-determining step is the oxidation by 3,3 ‘-5,5 ‘-tetra-tert-butyl-4,4 ‘-diphenoquinone. Mechanism calculations of the uncatalyzed reaction reveal that the very highly exothermic nature of the initial step is the main reason for the extremely high energy barrier in the following step. With the participation of NHC, this unfavorable transformation can be deftly prevented according to the specific sequence and equivalent of reagent addition, enabling the reaction to occur under mild conditions.
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Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem