Beilstein J. Org. Chem.2023,19, 764–770, doi:10.3762/bjoc.19.56
Kutateladze claimed that based on an applied machine learning-augmented DFT method for computationalNMR that the structure of the product, (1R,2R,3S,4S,7s)-2,3,7-tribromobicyclo[2.2.1]heptane was wrong. With the aid of their computational method, they revised a number of published structures, including ours
erroneous mechanistic pathway.
Keywords: bromination; computationalNMR; γ-gauche effect; NMR; NOE-Diff experiments; Introduction
Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical tools used to determine the structure of organic compounds. NMR not only confirms the
have developed a machine learning-augmented DFT method for computationalNMR, DU8ML, for fast and ‘accurate’ computational approaches [2]. They applied this computational method to a number of previously published organic compounds and claimed to have revised some structures and proposed new mechanisms