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• W2053129368 abstract "Abstract By DFT calculation we found that secondary amine nitroxide radical is easily oxidized into N,N-dioxo-radical. The radical peroxide is the direct oxidant of the amine-catalyzed epoxidation. The calculation gives the transitional structures and activation barriers of ethylene epoxidation carried out by the two oxygen atoms of pyrrolidine N,N-dioxo-radical. The barriers are 11.9 and 9.6 kcal/mol, respectively, indicating that the N,N-dioxo-radical has a strong epoxidation activity. If the secondary amine catalyst is chiral, the oxidant structure can lead to the enantioselectivity of the epoxidation. It is often easy for the amine-catalyzed epoxidation to produce a large amount of diol. This is because the N,N-dioxo-radical is easily protonated by HCO3− and the protonated radical peroxide oxidizes olefin into diol. Pyridine can suppress the formation of diols because it can suppress the protonation of N,N-dioxo-radical. ESI-MS detection confirmed that the N,N-dioxo-radical and its protonated product are present in Aggarwal epoxidation system. Based on these results, an amine-catalyzed olefin epoxidation mechanism with enantioselectivity and a possible path of diol formation were proposed." @default.
• W2053129368 created "2016-06-24" @default.
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• W2053129368 date "2013-08-01" @default.
• W2053129368 modified "2023-09-26" @default.
• W2053129368 title "Amine-catalyzed olefin epoxidation mechanism with enantioselectivity: Oxidation by secondary amine N,N-dioxo-radical derived from electron spin resonance, electrospray ionization-mass spectrometry and density functional theory calculation" @default.
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• W2053129368 doi "https://doi.org/10.1016/j.molcata.2013.03.026" @default.
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