Effect of a range of t-butyl perbenzoates bearing electron-withdrawing and electron-donating substitutions on the phenyl ring and HZSM-5 as a porous additive at 0 °C in enantioselective allylic C–H bond oxidation of cyclic and acyclic olefins in the presence of Cu (I)-(S,aS,S) complexes of biphenyl bisoxazoline ligands, produced easily through the chelation-induced process, were investigated. The enantioenriched allylic esters were obtained in reasonable times with excellent enantioselectivities and yields using electron-withdrawing substituted peresters in the presence of Cu (I)-(S,aS,S)-1a complex, containing phenyl groups at the stereogenic centers of the oxazoline moieties. To reach a better insight on geometry, chemical activity, enantioselectivity, and thermodynamic stability of the Cu (I)-BOX complexes, DFT calculations with B3LYP-D3/6-31G (d, p) level of theory were applied to them. Moreover, NBO analysis was used to illustrate interactions between orbitals.

一系列带有吸电子和给电子取代基的过苯甲酸叔丁酯对苯环和 HZSM-5 作为多孔添加剂在 0 °C 下对环烯烃和无环烯烃的对映选择性烯丙基 C-H 键氧化的影响研究了通过螯合诱导过程容易产生的联苯双恶唑啉配体的 Cu (I)-( S, a S, S ) 络合物。在 Cu (I)-( S, a S,S ) -1a存在下，使用吸电子取代的过酸酯在合理的时间内获得了对映体富集的烯丙基酯，具有优异的对映选择性和收率复杂的，在恶唑啉部分的手性中心含有苯基。为了更好地了解 Cu (I)-BOX 配合物的几何形状、化学活性、对映选择性和热力学稳定性，对它们应用了 B3LYP-D3/6-31G ( d , p ) 理论水平的 DFT 计算。此外，NBO 分析用于说明轨道之间的相互作用。