13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study. / Moustafa, Hadeel ; Larsen, Flemming Hofmann; Madsen, Anders Østergaard; Sauer, Stephan P. A.

In: Magnetochemistry, Vol. 9, No. 8, 192, 2023.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Moustafa, H, Larsen, FH, Madsen, AØ & Sauer, SPA 2023, '13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study', Magnetochemistry, vol. 9, no. 8, 192. https://doi.org/10.3390/magnetochemistry9080192

APA

Moustafa, H., Larsen, F. H., Madsen, A. Ø., & Sauer, S. P. A. (2023). 13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study. Magnetochemistry, 9(8), [192]. https://doi.org/10.3390/magnetochemistry9080192

Vancouver

Moustafa H, Larsen FH, Madsen AØ, Sauer SPA. 13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study. Magnetochemistry. 2023;9(8). 192. https://doi.org/10.3390/magnetochemistry9080192

Author

Moustafa, Hadeel ; Larsen, Flemming Hofmann ; Madsen, Anders Østergaard ; Sauer, Stephan P. A. / 13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study. In: Magnetochemistry. 2023 ; Vol. 9, No. 8.

Bibtex

@article{e5ac1347101e4218a204e52d1e024d7e,
title = "13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study",
abstract = "In this work we present a systematic, theoretical investigation of the 13C NMR chemicalshifts for several mono-, di- and trisaccharides in the solid state. The chemical shifts have been calculated using density functional theory (DFT) together with the gauge including the projector augmented wave (GIPAW) method as implemented in the CASTEP program. We studied the changes in the 13C NMR chemical shifts in particular due to the formation of one or two glycosidic linkages and due to crystal water. The largest changes, up to 14 ppm, are observed between the mono- and disaccharides and typically for the glycosidic linkage atoms, but not in all cases. An analysis of the bond angles at the glycosidic linkage and the observed changes in chemical shifts displays no direct correlation between them. Somewhat smaller changes in the range of 2 to 5 ppm are observed when single crystal water molecules are close to some of the atoms. Relating the changes in the chemical shifts of the carbon atoms closest to the crystal water to the distance between them does, however, not lead to a simple relation between them.",
author = "Hadeel Moustafa and Larsen, {Flemming Hofmann} and Madsen, {Anders {\O}stergaard} and Sauer, {Stephan P. A.}",
year = "2023",
doi = "10.3390/magnetochemistry9080192",
language = "English",
volume = "9",
journal = "Magnetochemistry",
issn = "2312-7481",
publisher = "MDPI AG",
number = "8",

}

RIS

TY - JOUR

T1 - 13C NMR Chemical Shifts of Saccharides in the Solid State: A Density Functional Theory Study

AU - Moustafa, Hadeel

AU - Larsen, Flemming Hofmann

AU - Madsen, Anders Østergaard

AU - Sauer, Stephan P. A.

PY - 2023

Y1 - 2023

N2 - In this work we present a systematic, theoretical investigation of the 13C NMR chemicalshifts for several mono-, di- and trisaccharides in the solid state. The chemical shifts have been calculated using density functional theory (DFT) together with the gauge including the projector augmented wave (GIPAW) method as implemented in the CASTEP program. We studied the changes in the 13C NMR chemical shifts in particular due to the formation of one or two glycosidic linkages and due to crystal water. The largest changes, up to 14 ppm, are observed between the mono- and disaccharides and typically for the glycosidic linkage atoms, but not in all cases. An analysis of the bond angles at the glycosidic linkage and the observed changes in chemical shifts displays no direct correlation between them. Somewhat smaller changes in the range of 2 to 5 ppm are observed when single crystal water molecules are close to some of the atoms. Relating the changes in the chemical shifts of the carbon atoms closest to the crystal water to the distance between them does, however, not lead to a simple relation between them.

AB - In this work we present a systematic, theoretical investigation of the 13C NMR chemicalshifts for several mono-, di- and trisaccharides in the solid state. The chemical shifts have been calculated using density functional theory (DFT) together with the gauge including the projector augmented wave (GIPAW) method as implemented in the CASTEP program. We studied the changes in the 13C NMR chemical shifts in particular due to the formation of one or two glycosidic linkages and due to crystal water. The largest changes, up to 14 ppm, are observed between the mono- and disaccharides and typically for the glycosidic linkage atoms, but not in all cases. An analysis of the bond angles at the glycosidic linkage and the observed changes in chemical shifts displays no direct correlation between them. Somewhat smaller changes in the range of 2 to 5 ppm are observed when single crystal water molecules are close to some of the atoms. Relating the changes in the chemical shifts of the carbon atoms closest to the crystal water to the distance between them does, however, not lead to a simple relation between them.

U2 - 10.3390/magnetochemistry9080192

DO - 10.3390/magnetochemistry9080192

M3 - Journal article

VL - 9

JO - Magnetochemistry

JF - Magnetochemistry

SN - 2312-7481

IS - 8

M1 - 192

ER -

ID: 360328045