通过X射线衍射和密度泛函理论建模确定频哪醇偶联产物的晶体结构
Assignment of the Crystal Structure to the -Pinacol Coupling Product by X-ray Diffraction and Density Functional Theory Modeling.
作者信息
Savateev Oleksandr, Tarakina Nadezda V, Tyutyunnik Alexander P, Rivadeneira Salvador Martinez, Heske Julian, Kühne Thomas D
机构信息
Department of Colloid Chemistry, Max-Planck Institute of Colloids and Interfaces, Research Campus Golm, 14476 Potsdam, Germany.
Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 91 Pervomayskaya Street, 620990 Ekaterinburg, Russia.
出版信息
ACS Omega. 2022 Nov 3;7(45):41581-41585. doi: 10.1021/acsomega.2c05446. eCollection 2022 Nov 15.
Abstract
-pinacol coupling of -benzyl-1-phenylmethanimine using Zn dust affords a mixture of , or ,-diastereomers in a 1:1 ratio. The ,-diastereomer is solid with an m.p. of 135 °C, while the ,diastereomer is liquid at room temperature. The configuration of stereocenters was determined by combining X-ray powder diffraction and density functional theory (DFT) modeling.
摘要
使用锌粉对α-苄基-1-苯基甲亚胺进行频哪醇偶联反应，可得到α,α'-或α,β'-非对映异构体的混合物，比例为1:1。α,α'-非对映异构体为固体，熔点为135℃，而α,β'-非对映异构体在室温下为液体。通过结合X射线粉末衍射和密度泛函理论（DFT）建模确定了立体中心的构型。
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