An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy.
Two-dimensional (1)H-(13)C MAS-J-HMQC solid-state NMR spectra of the two anomeric forms of maltose at natural abundance are presented. The experimental (1)H chemical shifts of the CH and CH(2) protons are assigned using first-principles chemical shift calculations that employ a plane-wave pseudopote...
| Main Authors: | , , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2005
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| _version_ | 1826289560062001152 |
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| author | Yates, JR Pham, T Pickard, C Mauri, F Amado, A Gil, A Brown, S |
| author_facet | Yates, JR Pham, T Pickard, C Mauri, F Amado, A Gil, A Brown, S |
| author_sort | Yates, JR |
| collection | OXFORD |
| description | Two-dimensional (1)H-(13)C MAS-J-HMQC solid-state NMR spectra of the two anomeric forms of maltose at natural abundance are presented. The experimental (1)H chemical shifts of the CH and CH(2) protons are assigned using first-principles chemical shift calculations that employ a plane-wave pseudopotential approach. Further calculations show that the calculated change in the (1)H chemical shift when comparing the full crystal and an isolated molecule is a quantitative measure of intermolecular C-H...O weak hydrogen bonding. Notably, a clear correlation between a large chemical shift change (up to 2 ppm) and both a short H...O distance (<2.7 A) and a CHO bond angle greater than 130 degrees is observed, thus showing that directionality is important in C-H...O hydrogen bonding. |
| first_indexed | 2024-03-07T02:30:44Z |
| format | Journal article |
| id | oxford-uuid:a725a9a3-91c1-4186-8270-be091efd4e6d |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T02:30:44Z |
| publishDate | 2005 |
| record_format | dspace |
| spelling | oxford-uuid:a725a9a3-91c1-4186-8270-be091efd4e6d2022-03-27T02:52:28ZAn investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:a725a9a3-91c1-4186-8270-be091efd4e6dEnglishSymplectic Elements at Oxford2005Yates, JRPham, TPickard, CMauri, FAmado, AGil, ABrown, STwo-dimensional (1)H-(13)C MAS-J-HMQC solid-state NMR spectra of the two anomeric forms of maltose at natural abundance are presented. The experimental (1)H chemical shifts of the CH and CH(2) protons are assigned using first-principles chemical shift calculations that employ a plane-wave pseudopotential approach. Further calculations show that the calculated change in the (1)H chemical shift when comparing the full crystal and an isolated molecule is a quantitative measure of intermolecular C-H...O weak hydrogen bonding. Notably, a clear correlation between a large chemical shift change (up to 2 ppm) and both a short H...O distance (<2.7 A) and a CHO bond angle greater than 130 degrees is observed, thus showing that directionality is important in C-H...O hydrogen bonding. |
| spellingShingle | Yates, JR Pham, T Pickard, C Mauri, F Amado, A Gil, A Brown, S An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy. |
| title | An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy. |
| title_full | An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy. |
| title_fullStr | An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy. |
| title_full_unstemmed | An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy. |
| title_short | An investigation of weak CH...O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy. |
| title_sort | investigation of weak ch o hydrogen bonds in maltose anomers by a combination of calculation and experimental solid state nmr spectroscopy |
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