Effect of Hydrogen Bonding to Water on the 31P Chemical Shift Tensor of Phenyl- and Trialkylphosphine Oxides and α-Amino Phosphonates

2016 ◽  
Vol 120 (16) ◽  
pp. 8717-8729 ◽  
Author(s):  
Gulzeinep Begimova ◽  
Elena Yu. Tupikina ◽  
Valentina K. Yu ◽  
Gleb S. Denisov ◽  
Michael Bodensteiner ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Chemical Shift ◽  
Chemical Shift Tensor ◽  
Amino Phosphonates

Intermolecular Interactions of Xe Atoms Confined in One-dimensional Nanochannels of Tris(o-phenylenedioxy)cyclotriphosphazene as Studied by High-pressure 129Xe NMR

2003 ◽  
Vol 58 (12) ◽  
pp. 727-734 ◽  
Author(s):  
Hirokazu Kobayashi ◽  
Takahiro Ueda ◽  
Keisuke Miyakubo ◽  
Taro Eguchi
Keyword(s):  
High Pressure ◽  
Nmr Spectroscopy ◽  
Chemical Shift ◽  
Pressure Dependence ◽  
Average Distance ◽  
Chemical Shift Tensor ◽  
Axially Symmetric ◽  
One Dimensional ◽  
129Xe Nmr ◽  
The One

The pressure dependence of the 129Xe chemical shift tensor confined in the Tris(o-phenylenedioxy) cyclotriphosphazene (TPP) nanochannel was investigated by high-pressure 129Xe NMR spectroscopy. The observed 129Xe spectrum in the one-dimensional TPP nanochannel (0.45 nm in diameter) exhibits a powder pattern broadened by an axially symmetric chemical shift tensor. As the pressure increases from 0.02 to 7.0 MPa, a deshielding of 90 ppm is observed for the perpendicularcomponent of the chemical shift tensor δ⊥, whereas a deshielding of about 30 ppm is observed for the parallel one, δ‖. This suggests that the components of the chemical shift tensor, δ‖ and δ⊥, are mainly dominated by the Xe-wall and Xe-Xe interaction, respectively. Furthermore, the effect of helium, which is present along with xenon gas, on the 129Xe chemical shift is examined in detail. The average distance between the Xe atoms in the nanochannel is estimated to be 0.54 nm. This was found by using δ⊥ at the saturated pressure of xenon, and comparing the increment of the chemicalshift value in δ⊥ to that of a β -phenol/Xe compound.

Magic-Angle-Turning Experiments for Measuring Chemical-Shift-Tensor Principal Values in Powdered Solids

1995 ◽  
Vol 113 (2) ◽  
pp. 210-222 ◽  
Author(s):  
J.Z. Hu ◽  
W. Wang ◽  
F. Liu ◽  
M.S. Solum ◽  
D.W. Alderman ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Tensor ◽  
Magic Angle

scholarly journals Temperature-Dependent Solid-State NMR Proton Chemical-Shift Values and Hydrogen Bonding

2021 ◽  
Author(s):  
Alexander A. Malär ◽  
Laura A. Völker ◽  
Riccardo Cadalbert ◽  
Lauriane Lecoq ◽  
Matthias Ernst ◽  
...  
Keyword(s):  
Magnetic Field ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Chemical Shift ◽  
Hydrogen Bonds ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Magic Angle ◽  
Proton Chemical Shift ◽  
Temperature Dependent

Temperature-dependent NMR experiments are often complicated by rather long magnetic-field equilibration times, for example occurring upon a change of sample temperature. We demonstrate that the fast temporal stabilization of the magnetic field can be achieved by actively stabilizing the temperature which allows to quantify the weak temperature dependence of the proton chemical shift which can be diagnostic for the presence of hydrogen bonds. Hydrogen bonding plays a central role in molecular recognition events from both fields, chemistry and biology. Their direct detection by standard structure determination techniques, such as X-ray crystallography or cryo-electron microscopy, remains challenging due to the difficulties of approaching the required resolution, on the order of 1 Å. We herein explore a spectroscopic approach using solid-state NMR to identify protons engaged in hydrogen bonds and explore the measurement of proton chemical-shift temperature coefficients. Using the examples of a phosphorylated amino acid and the protein ubiquitin, we show that fast Magic-Angle Spinning (MAS) experiments at 100 kHz yield sufficient resolution in proton-detected spectra to quantify the rather small chemical-shift changes upon temperature variations.<br>

Effects of pH on the C-13 Magnetic Resonance Spectrum of Phenol

1972 ◽  
Vol 26 (2) ◽  
pp. 220-223 ◽  
Author(s):  
Thomas T. Nakashima ◽  
Gary E. Maciel
Keyword(s):  
Hydrogen Bonding ◽  
Fourier Transform ◽  
Magnetic Resonance ◽  
Chemical Shift ◽  
Resonance Spectrum ◽  
Effects Of Ph ◽  
The Fourier Transform ◽  
Solvent Properties

The C-13 chemical shift dependences of phenol on pH have been investigated and the shifts interpreted in terms of the phenol-phenoxide equilibrium and hydrogen bonding. In the low and high ranges of pH the carbon shifts have been related to subtle changes in the characteristics of solvent properties. The spectra were obtained using the Fourier transform technique.

Hydrogen Bonding Effects on Electron Population and13C Chemical Shift of Base: Alcohol Pyridine Complexes

1989 ◽  
Vol 22 (8) ◽  
pp. 973-991 ◽  
Author(s):  
G. Goethals ◽  
M. C. Moreau-descoings ◽  
C. Sarazin ◽  
J. P. Seguin ◽  
J. P. Doucet
Keyword(s):  
Hydrogen Bonding ◽  
Chemical Shift ◽  
Electron Population ◽  
Pyridine Complexes

Cluster Analysis of13C Chemical Shift Tensor Principal Values in Polycyclic Aromatic Hydrocarbons

2001 ◽  
Vol 105 (31) ◽  
pp. 7468-7472 ◽  
Author(s):  
Julio C. Facelli ◽  
Bret K. Nakagawa ◽  
Anita M. Orendt ◽  
Ronald J. Pugmire
Keyword(s):  
Cluster Analysis ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Chemical Shift ◽  
Aromatic Hydrocarbons ◽  
Chemical Shift Tensor ◽  
Polycyclic Aromatic
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