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Computational NMR of carbohydrates: 1. Glucopyranoses by Sergei V. Fedorov; Leonid B. Krivdin is a Chemistry article available to read on EtoBox.
What is Computational NMR of carbohydrates: 1. Glucopyranoses about?
## 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.
Who reads Computational NMR of carbohydrates: 1. Glucopyranoses?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Sergei V. Fedorov; Leonid B. Krivdin
- Publisher
- Wiley
- Published
- 2022
- Language
- EN
- Field
- Chemistry (Physical Sciences)