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Computational study of homogenous gold-catalyzed oxime–oxime rearrangement: Balci–Güven rearrangement
Structural Chemistry ( IF 1.7 ) Pub Date : 2020-04-22 , DOI: 10.1007/s11224-020-01531-x
Sinan Basceken

Treatment of N -propargylated pyrrole aldoxime derivatives with gold-based catalyst unexpectedly resulted in oxime–oxime rearrangement, which led to ketoximes. This type of reorganization has not been previously observed in the literature and represents a new rearrangement called the Balci–Güven rearrangement. Based on the experimental findings, the proposed mechanistic pathway was studied. Density functional theory calculations employing wb97xd, m062x, and m06 hybrid functional methods were used to locate and discuss the energetics of the intermediates and the transition states of this rearrangement.

中文翻译:

均相金催化肟-肟重排的计算研究:Balci-Güven重排

用金基催化剂处理 N-炔丙基化吡咯醛肟衍生物意外地导致肟-肟重排,从而产生酮肟。这种类型的重组以前没有在文献中观察到,它代表了一种称为 Balci-Güven 重排的新重排。基于实验结果,研究了所提出的机理途径。采用 wb97xd、m062x 和 m06 混合泛函方法的密度泛函理论计算用于定位和讨论中间体的能量学和这种重排的过渡态。
更新日期:2020-04-22
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