Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations

MARCARINO, MARIBEL O.; SAROTTI, ARIEL M.; ZANARDI, MARÍA M.

ORGANIC LETTERS

AMER CHEMICAL SOC

Año: 2020 vol. 22 p. 52 - 56

1523-7060

The in silico assignment of polyhydroxylated compounds represents a major challenge given the thus far unsolved problem of inappropriate description of the conformational amplitudes. Herein, we report a conceptually novel stochastic approach based on the creation and evaluation of random artificial ensembles, which could provide a new paradigm for computing NMR properties of flexible molecules. The strategy was successfully tested under the DP4/DP4+ platforms using a large set of compounds belonging to the hyacinthacine family.