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

ACS Omega

Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, University of Paderborn, Warburger Street 100, D-33098 Paderborn, Germany.

Published: November 2022

-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.

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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9670288PMC
http://dx.doi.org/10.1021/acsomega.2c05446DOI Listing

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