1953年,威廉·冯·艾格斯多林(英语:William von Eggers Doering)和埃德温·多尔夫曼通过氧-18标记的二苯基甲酮进行Baeyer-Villiger氧化反应,阐明了该反应的机理[15]。三种不同的机理理论上分别会得到不同位置的同位素标记产物:克里格中间体的标记仅出现在羰基氧上、过氧化物中间体的标记仅出现在酯结构的烷氧基上、过氧化酮中间体的标记同时会出现在上述二者位置(产物比例为1:1)[15]。标记实验的结果是只观察到符合克里格中间体的产物,因此该路线也成为现今普遍认可的反应机理[1]。
由于反应中使用了过氧化物,因此会将不希望氧化的基团一并氧化。例如,底物中的烯烃(特别是富电子时)和胺,可能被氧化成环氧化合物[21]。不过,已经有研究提出了保护官能团的方法,例如1962年,G. B. Payne在硒催化剂存在时使用过氧化氢将烯基酮氧化成环氧结构,而使用过氧乙酸则得到了酯结构[22]。
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