Assignment of the Crystal Structure to the Aza-Pinacol Coupling Product by X-ray Diffraction and Density Functional Theory Modeling

Savateev O, Tarakina NV, Tyutyunnik AP, Rivadeneira SM, Heske J, Kühne TD (2022)

Publication Type: Journal article

Publication year: 2022

Journal

ACS Omega American Chemical Society: Open Access Titles / American Chemical Society

Book Volume: 7

Pages Range: 41581-41585

Journal Issue: 45

DOI: 10.1021/acsomega.2c05446

Abstract

Aza-pinacol coupling of N-benzyl-1-phenylmethanimine using Zn dust affords a mixture of R,S-or R,R-diastereomers in a 1:1 ratio. The R,S-diastereomer is solid with an m.p. of 135 °C, while the R,R-diastereomer is liquid at room temperature. The configuration of stereocenters was determined by combining X-ray powder diffraction and density functional theory (DFT) modeling.

Involved external institutions

Max-Planck-Institut für Kolloid- und Grenzflächenforschung / Max Planck Institute of Colloids and Interfaces DE Germany (DE) Universität Paderborn DE Germany (DE) Russian Academy of Sciences / Росси́йская акаде́мия нау́к (RAS) RU Russian Federation (RU)

How to cite

APA:

Savateev, O., Tarakina, N.V., Tyutyunnik, A.P., Rivadeneira, S.M., Heske, J., & Kühne, T.D. (2022). Assignment of the Crystal Structure to the Aza-Pinacol Coupling Product by X-ray Diffraction and Density Functional Theory Modeling. ACS Omega, 7(45), 41581-41585. https://dx.doi.org/10.1021/acsomega.2c05446

MLA:

Savateev, Oleksandr, et al. "Assignment of the Crystal Structure to the Aza-Pinacol Coupling Product by X-ray Diffraction and Density Functional Theory Modeling." ACS Omega 7.45 (2022): 41581-41585.

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