A series of cis-dioxomolybdenum(VI) α-amino acid containing compounds I–V has been investigated as potential catalyst precursors for the mild and selective oxyfunctionalization of conjugated or unconjugated olefins like styrene, α-methylstyrene, cis-β-methylstyrene, cyclohexene and cyclooctene, using tert-butyl hydroperoxide (TBHP) as main oxidant. All the I–V complexes behaved as active heterogeneous and recyclable catalysts, showing good to quantitative conversion values of the substrate. In all cases, high selectivity toward the corresponding epoxide formation was detected. No substantial difference in terms of efficiency has been observed among the different catalysts I–V, thus confirming that the different nature of the amino acidic side-chain does not strictly affect the catalytic process. Insights into mechanistic details and reaction free energy profile of catalytic oxidations by means of quantum chemical calculations have been discussed.

已经研究了一系列含顺式-二氧钼（VI）α-氨基酸的化合物I - V，作为潜在的催化剂前体，用于共轭或非共轭烯烃（如苯乙烯，α-甲基苯乙烯，顺式-β-甲基苯乙烯，环己烯）的轻度和选择性氧官能化和环辛烯，使用氢过氧化叔丁基（TBHP）作为主要氧化剂。所有的I – V配合物表现为活性多相和可循环使用的催化剂，显示出良好的底物转化率定量。在所有情况下，均检测到对相应环氧化物形成的高选择性。在不同的催化剂I – V之间，未观察到效率方面的实质性差异，因此证实了氨基酸侧链的不同性质不会严格影响催化过程。已经讨论了通过量子化学计算对机械细节和催化氧化反应自由能谱的见解。