Work

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

Year: 2026

Type: article

Abstract: DU8ML, a fast and accurate machine learning-augmented DFT method for computing NMR spectra, has proven effective for high-throughput revision of misassigned natural products. In this paper, we continue with another important underexplored challenge: revision of incorrect product structures of reported organic reactions, often necessitating correction of reaction mechanisms.

Source: The Journal of Organic Chemistry

DOI: 10.1021/acs.joc.5c02863

Authors: Srinivas Beduru, Enoch Asimbisa, Ivan M. Novitskiy, Andrei G. Kutateladze

Institution: University of Denver

Language: English

Topic: Molecular spectroscopy and chirality

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: National Science Foundation, Division of Chemistry