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- W4304890459 abstract "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." @default.
- W4304890459 created "2022-10-13" @default.
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- W4304890459 date "2022-11-03" @default.
- W4304890459 modified "2023-10-12" @default.
- W4304890459 title "Computational NMR of carbohydrates: 1. Glucopyranoses" @default.
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- W4304890459 doi "https://doi.org/10.1002/mrc.5320" @default.
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