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Deuterium MAS NMR studies of dynamics on multiple timescales: histidine and oxalic acid

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Deuterium MAS NMR studies of dynamics on multiple timescales: histidine and oxalic acid. / Chan-Huot, Monique; Wimperis, Stephen; Gervais, Christel et al.
In: ChemPhysChem, Vol. 16, No. 1, 12.01.2015, p. 204-215.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Chan-Huot, M, Wimperis, S, Gervais, C, Bodenhausen, G & Duma, L 2015, 'Deuterium MAS NMR studies of dynamics on multiple timescales: histidine and oxalic acid', ChemPhysChem, vol. 16, no. 1, pp. 204-215. https://doi.org/10.1002/cphc.201402506

APA

Chan-Huot, M., Wimperis, S., Gervais, C., Bodenhausen, G., & Duma, L. (2015). Deuterium MAS NMR studies of dynamics on multiple timescales: histidine and oxalic acid. ChemPhysChem, 16(1), 204-215. https://doi.org/10.1002/cphc.201402506

Vancouver

Chan-Huot M, Wimperis S, Gervais C, Bodenhausen G, Duma L. Deuterium MAS NMR studies of dynamics on multiple timescales: histidine and oxalic acid. ChemPhysChem. 2015 Jan 12;16(1):204-215. Epub 2014 Oct 30. doi: 10.1002/cphc.201402506

Author

Chan-Huot, Monique ; Wimperis, Stephen ; Gervais, Christel et al. / Deuterium MAS NMR studies of dynamics on multiple timescales : histidine and oxalic acid. In: ChemPhysChem. 2015 ; Vol. 16, No. 1. pp. 204-215.

Bibtex

@article{b5151ca043a74918aa68a1274249ca08,
title = "Deuterium MAS NMR studies of dynamics on multiple timescales: histidine and oxalic acid",
abstract = "Deuterium (H-2) magic-angle spinning (MAS) nuclear magnetic resonance is applied to monitor the dynamics of the exchanging labile deuterons of polycrystalline L-histidine hydrochloride monohydrate-d(7) and -oxalic acid dihydrate-d(6). Direct experimental evidence of fast dynamics is obtained from T-1Z and T-1Q measurements. Further motional information is extracted from two-dimensional single-quantum (SQ) and double-quantum (DQ) MAS spectra. Differences between the SQ and DQ linewidths clearly indicate the presence of motions on intermediate timescales for the carboxylic moiety and the D2O in -oxalic acid dihydrate, and for the amine group and the D2O in L-histidine hydrochloride monohydrate. Comparison of the relaxation rate constants of Zeeman and quadrupolar order with the relaxation rate constants of the DQ coherences suggests the co-existence of fast and slow motional processes.",
keywords = "deuterium, magic-angle spinning, molecular dynamics, NMR spectroscopy, solid-state structures, SPIN-LATTICE-RELAXATION, SOLID-STATE-NMR, PURE QUADRUPOLE-RESONANCE, HYDROGEN-BONDED SYSTEMS, SIDE-CHAIN DYNAMICS, DOUBLE-QUANTUM NMR, MAGNETIC-RESONANCE, MOLECULAR-DYNAMICS, CHEMICAL-SHIFTS, NEUTRON-DIFFRACTION",
author = "Monique Chan-Huot and Stephen Wimperis and Christel Gervais and Geoffrey Bodenhausen and Luminita Duma",
year = "2015",
month = jan,
day = "12",
doi = "10.1002/cphc.201402506",
language = "English",
volume = "16",
pages = "204--215",
journal = "ChemPhysChem",
issn = "1439-4235",
publisher = "WILEY-V C H VERLAG GMBH",
number = "1",

}

RIS

TY - JOUR

T1 - Deuterium MAS NMR studies of dynamics on multiple timescales

T2 - histidine and oxalic acid

AU - Chan-Huot, Monique

AU - Wimperis, Stephen

AU - Gervais, Christel

AU - Bodenhausen, Geoffrey

AU - Duma, Luminita

PY - 2015/1/12

Y1 - 2015/1/12

N2 - Deuterium (H-2) magic-angle spinning (MAS) nuclear magnetic resonance is applied to monitor the dynamics of the exchanging labile deuterons of polycrystalline L-histidine hydrochloride monohydrate-d(7) and -oxalic acid dihydrate-d(6). Direct experimental evidence of fast dynamics is obtained from T-1Z and T-1Q measurements. Further motional information is extracted from two-dimensional single-quantum (SQ) and double-quantum (DQ) MAS spectra. Differences between the SQ and DQ linewidths clearly indicate the presence of motions on intermediate timescales for the carboxylic moiety and the D2O in -oxalic acid dihydrate, and for the amine group and the D2O in L-histidine hydrochloride monohydrate. Comparison of the relaxation rate constants of Zeeman and quadrupolar order with the relaxation rate constants of the DQ coherences suggests the co-existence of fast and slow motional processes.

AB - Deuterium (H-2) magic-angle spinning (MAS) nuclear magnetic resonance is applied to monitor the dynamics of the exchanging labile deuterons of polycrystalline L-histidine hydrochloride monohydrate-d(7) and -oxalic acid dihydrate-d(6). Direct experimental evidence of fast dynamics is obtained from T-1Z and T-1Q measurements. Further motional information is extracted from two-dimensional single-quantum (SQ) and double-quantum (DQ) MAS spectra. Differences between the SQ and DQ linewidths clearly indicate the presence of motions on intermediate timescales for the carboxylic moiety and the D2O in -oxalic acid dihydrate, and for the amine group and the D2O in L-histidine hydrochloride monohydrate. Comparison of the relaxation rate constants of Zeeman and quadrupolar order with the relaxation rate constants of the DQ coherences suggests the co-existence of fast and slow motional processes.

KW - deuterium

KW - magic-angle spinning

KW - molecular dynamics

KW - NMR spectroscopy

KW - solid-state structures

KW - SPIN-LATTICE-RELAXATION

KW - SOLID-STATE-NMR

KW - PURE QUADRUPOLE-RESONANCE

KW - HYDROGEN-BONDED SYSTEMS

KW - SIDE-CHAIN DYNAMICS

KW - DOUBLE-QUANTUM NMR

KW - MAGNETIC-RESONANCE

KW - MOLECULAR-DYNAMICS

KW - CHEMICAL-SHIFTS

KW - NEUTRON-DIFFRACTION

U2 - 10.1002/cphc.201402506

DO - 10.1002/cphc.201402506

M3 - Journal article

VL - 16

SP - 204

EP - 215

JO - ChemPhysChem

JF - ChemPhysChem

SN - 1439-4235

IS - 1

ER -