Peculiar Reaction Products and Mechanisms Revisited with Machine Learning-Augmented Computational NMR
Ivan M. Novitskiy, Andrei G. Kutateladze
Abstract
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.
Topics & Concepts
ChemistryDensity functional theoryNatural productProduct (mathematics)ThroughputComputational chemistryNuclear magnetic resonance spectroscopyOrganic chemistryComputer scienceTelecommunicationsGeometryWirelessMathematicsMolecular spectroscopy and chiralityMetabolomics and Mass Spectrometry StudiesAxial and Atropisomeric Chirality Synthesis