scholarly journals Water dynamics and salt-activation of enzymes in organic media: Mechanistic implications revealed by NMR spectroscopy

2006 ◽  
Vol 103 (15) ◽  
pp. 5706-5710 ◽  
Author(s):  
R. K. Eppler ◽  
R. S. Komor ◽  
J. Huynh ◽  
J. S. Dordick ◽  
J. A. Reimer ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Water Dynamics ◽  
Organic Media ◽  
Salt Activation

scholarly journals Functional Water Dynamics in Rhodopsin Using Solid-State Deuterium NMR Spectroscopy

2019 ◽  
Vol 33 (S1) ◽  
pp. 655.9-655.9
Author(s):  
Nipuna Weerasinghe ◽  
Suchithranga M.D.C. Perera ◽  
Trivikram R. Molugu ◽  
Michael F. Brown
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Water Dynamics ◽  
Deuterium Nmr

Synthesis of the scandium chloride hydrates ScCl3·3H2O and Sc2Cl4(OH)2·12H2O and their characterisation by X-ray diffraction, 45Sc NMR spectroscopy and DFT calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Thomas Bräuniger ◽  
Philipp Bielec ◽  
Otto E. O. Zeman ◽  
Igor L. Moudrakovski ◽  
Constantin Hoch ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Coupling Constants ◽  
Water Dynamics ◽  
X Ray Diffraction ◽  
Crystal Water ◽  
Quadrupolar Coupling ◽  
Coupling Parameters ◽  
Scandium Chloride ◽  
First Time

Abstract The compounds ScCl3·3H2O (SCTH) and [{Sc(H2O)5(μ-OH)}2]Cl4·2H2O (SCOH), have been synthesised and characterised by single-crystal XRD, 45Sc NMR spectroscopy and DFT calculations, with the crystal structure of SCTH reported here for the first time. From 45Sc NMR measurements under static and MAS conditions, both chemical shift and quadrupolar coupling parameters have been determined. The quadrupolar coupling constants χ for the octahedrally coordinated scandium sites in SCTH are 2.0 ± 0.1 MHz for Sc(1) and 3.81 ± 0.05 MHz for Sc(2). For SCOH, where the hepta-coordination of the single scandium site constitutes a less symmetric electronic environment, 14.68 ± 0.05 MHz was found. DFT calculations for the static SCTH structure consistently overestimate the quadrupolar coupling constants, indicating the possible presence of crystal water dynamics on the NMR time scale.

Unitary bounds and controllability of quantum evolution in NMR spectroscopy

1999 ◽  
Vol 96 (12) ◽  
pp. 1739-1744 ◽  
Author(s):  
T. S. UNTIDT, S. J. GLASER, C. GRIESIN
Keyword(s):  
Nmr Spectroscopy ◽  
Quantum Evolution
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