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

Ivan M NovitskiyAndrei G Kutateladze
Published in: The Journal of organic chemistry (2022)
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.
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