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• W47345727 abstract "H-bonded cluster of cellulose I in the crystalline phase. ► Influence of HBs interactions on NMR parameters of 17 O, 1 H, and 13 C nuclei. ► Correlation of 17 O and 1 H chemical shifts with HBs distances. ► 13 C NMR parameters can differentiate between I α and I β structures in solid phase. This computational study is intended to shed light on the crystalline and molecular structure, together with the hydrogen bonding (H-bonding) differences between two forms of native cellulose. DFT calculations were carried out to characterize the 17 O, 1 H and 13 C nuclear magnetic resonance (NMR) parameters in cellulose I α and I β with the B3LYP functional employing the 6–311++G∗∗ and 6–31+G∗ basis sets. Geometry optimization revealed that the average HB length is shortened by 0.01–0.08 Å when the chains are aligned, whereas the average bond angle increases by about 4–8° exhibiting the enhancement of HB strength. For the isolated cellotetramer chains, the isotropic 17 O–H chemical shifts were plotted as a function of HB length. Our results indicated that as the HB length in cellotetramer I α increases, the 17 O–H chemical shift isotropy increases, but this parameter changes in the opposite direction for the other structure. Moreover, B3LYP/6–311++G∗∗ calculations reveal that there is an acceptable correlation between the calculated 13 C chemical shifts of the two structures and their experimental values." @default.
• W47345727 created "2016-06-24" @default.
• W47345727 creator A5065768681 @default.
• W47345727 creator A5078423167 @default.
• W47345727 date "2012-01-01" @default.
• W47345727 modified "2023-09-24" @default.
• W47345727 title "DFT study of 17O, 1H and 13C NMR chemical shifts in two forms of native cellulose, I and I" @default.
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• W47345727 doi "https://doi.org/10.1016/j.carres.2011.10.041" @default.
• W47345727 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22129840" @default.
• W47345727 hasPublicationYear "2012" @default.
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