Structural Insights into Bound Water in Crystalline Amino Acids: Experimental and Theoretical [superscript 17] O NMR
Name
Griffin_Structural insights.pdf
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Author(s)
Craigen, Kimberley N.
Wren, John E. C.
Kroeker, Scott
Michaelis, Vladimir K.
Keeler, Eric George
Ong, Ta-Chung
Penzel, Susanne
Griffin, Robert Guy
Date Issued
May 2015
Journal
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Citation
Michaelis, Vladimir K., Eric G. Keeler, Ta-Chung Ong, Kimberley N. Craigen, Susanne Penzel, John E. C. Wren, Scott Kroeker, and Robert G. Griffin. "Structural Insights into Bound Water in Crystalline Amino Acids: Experimental and Theoretical [superscript 17] O NMR." The Journal of Physical Chemistry B 119 (25) (2015): pp. 8024-8036. ©2015.
Version
Author's final manuscript
Abstract
We demonstrate here that the [superscript 17]O 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 [superscript 17]O 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 [superscript 17]O 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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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DOI of Published Version
https://doi.org/10.1021/acs.jpcb.5b04647
