Peculiar Reaction Products and Mechanisms Revisited with Machine Learning-Augmented Computational NMR

DU8ML, a fast and accurate machine learning-augmented density functional theory (DFT) method for computing nuclear magnetic resonance (NMR) spectra, proved effective for high-throughput revision of misassigned natural products. In this paper, we disclose another important aspect of its application:...

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Bibliographic Details
Published in:Journal of organic chemistry 2022-07, Vol.87 (13), p.8589-8598
Main Authors: Novitskiy, Ivan M., Kutateladze, Andrei G.
Format: Article
Language:English
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Summary:DU8ML, a fast and accurate machine learning-augmented density functional theory (DFT) method for computing nuclear magnetic resonance (NMR) spectra, proved effective for high-throughput revision of misassigned natural products. In this paper, we disclose another important aspect of its application: correction of unusual reaction mechanisms originally proposed because of incorrect product structures.
ISSN:0022-3263
1520-6904
DOI:10.1021/acs.joc.2c00749