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Updated: Aug 26, 2025

Author Spotlight: Unveiling the Structural and Dynamic Aspects of Glycan Molecular Recognition
Published on: May 17, 2024
Computational NMR of carbohydrates: 1. Glucopyranoses
Sergei V Fedorov1, Leonid B Krivdin1
1A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russia.
Abstract:
A high-level calculation of 1 H and 13 C NMR chemical shifts of α- and β-d-glucopyranoses is carried out at the DFT level with taking into account their conformational composition to reveal the most effective computational protocols. A number of dedicated DFT functionals in combination with Jensen's pcS-n (n = 0-4) family of basis sets were applied to evaluate the most reliable combination. It was found that BHandHLYP/pcS-2 provided the most accurate and reliable computational protocol. Based on the performed calculations, the established computational protocol is generally recommended for the calculation of 1 H and 13 C NMR chemical shifts of a wide series of carbohydrates.
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