期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 119, 期 25, 页码 8024-8036出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.5b04647
关键词
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资金
- National Institute of Biomedical Imaging and Bioengineering (NIBIB), National Institutes of Health (NIH) [EB-003151, EB-001960, EB-002026]
- Natural Sciences and Engineering Research Council (NSERC) of Canada
- Government of Canada
- NSERC
- Canada Foundation for Innovation
We demonstrate here that the O-17 NMR properties of bound water in a series of amino acids and dipeptides can be determined with a combination of nonspinning and magic-angle spinning experiments using a range of magnetic field strengths from 9.4 to 21.1 T. Furthermore, we propose a 170 chemical shift fingerprint region for bound water molecules in biological solids that is well outside the previously determined ranges for carbonyl; Carboxylic, and hydroxyl oxygens, thereby offering the ability to resolve multiple 170 environments using rapid one-dimensional NMR techniques. Finally, we compare our experimental data against quantum chemical calculations using GIPAW and hybrid-DFT, finding intriguing discrepancies between the electric field gradients calculated from structures determined by X-ray and neutron diffraction.
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