ANUVUD, calculation of unit geometry and NBO analysis

Published: 29 September 2021| Version 1 | DOI: 10.17632/dgtvds3xn5.1
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Description

Gaussian 16 calculations for species ANUVUD An earlier post investigated large anomeric effects involving two oxygen atoms attached to a common carbon atom. Another entry is ANUVUD[3] with a crystal structure (data DOI: 10.5517/ccdc.csd.cc24zxdg) shown below and CN and CO lengths of 1.391 and 1.559Å, which in this case ARE reasonably replicated by calculation (1.402, 1.499). This effect is promoted by the good leaving group ability of the carboxylate anion and the antiperiplanar orientation of the nitrogen lone pair with respect to the C-O bond, E(2)=35.2 kcal/mol (DOI: 10.14469/hpc/8807)

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Steps to reproduce

Job run using Gaussian 16 using provided input file

Institutions

Imperial College Department of Chemistry

Categories

Computational Organic Chemistry, Quantum Chemistry

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