Hydrogen bonding and chemical shift assignments in carbazole functionalized isocyanides from solid-state NMR and first-principles calculations

2011 ◽  
Vol 13 (28) ◽  
pp. 13082 ◽  
Author(s):  
Chandrakala M. Gowda ◽  
Filipe Vasconcelos ◽  
Erik Schwartz ◽  
Ernst R. H. van Eck ◽  
Martijn Marsman ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Chemical Shift ◽  
First Principles ◽  
Solid State Nmr ◽  
Chemical Shift Assignments ◽  
First Principles Calculations

scholarly journals Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

2017 ◽  
Vol 121 (40) ◽  
pp. 21877-21886 ◽  
Author(s):  
Matthew T. Dunstan ◽  
Hannah Laeverenz Schlogelhofer ◽  
John M. Griffin ◽  
Matthew S. Dyer ◽  
Michael W. Gaultois ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
Co2 Absorption ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Absorption Properties

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

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>

Solid-state NMR chemical shift assignments of aquaporin Z in lipid bilayers

2018 ◽  
Vol 12 (2) ◽  
pp. 323-328
Author(s):  
Huayong Xie ◽  
Yongxiang Zhao ◽  
Jing Wang ◽  
Zhengfeng Zhang ◽  
Jun Yang
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Lipid Bilayers ◽  
Solid State Nmr ◽  
Chemical Shift Assignments ◽  
Nmr Chemical Shift ◽  
Nmr Chemical Shift Assignments ◽  
Aquaporin Z

The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations

2010 ◽  
Vol 132 (25) ◽  
pp. 8732-8746 ◽  
Author(s):  
Karen E. Johnston ◽  
Chiu C. Tang ◽  
Julia E. Parker ◽  
Kevin S. Knight ◽  
Philip Lightfoot ◽  
...  
Keyword(s):  
Solid State ◽  
Powder Diffraction ◽  
First Principles ◽  
Solid State Nmr ◽  
Polar Phase ◽  
First Principles Calculations

scholarly journals High Field33S Solid State NMR and First-Principles Calculations in Potassium Sulfates

2010 ◽  
Vol 114 (1) ◽  
pp. 309-316 ◽  
Author(s):  
Igor Moudrakovski ◽  
Stephen Lang ◽  
Serguei Patchkovskii ◽  
John Ripmeester
Keyword(s):  
Solid State ◽  
First Principles ◽  
Solid State Nmr ◽  
First Principles Calculations
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