Proton chemical shift and localization in aliphatic open-chain hydrocarbons

1973 ◽  
pp. 536
Author(s):  
Silvio A. Pozzoli ◽  
Paolo Lazzeretti ◽  
Ferdinando Taddei
Keyword(s):  
Chemical Shift ◽  
Proton Chemical Shift ◽  
Open Chain

Comprehensive Strategy for Proton Chemical Shift Prediction: Linear Prediction with Nonlinear Corrections

2014 ◽  
Vol 54 (2) ◽  
pp. 419-430 ◽  
Author(s):  
Reino Laatikainen ◽  
Tommi Hassinen ◽  
Juuso Lehtivarjo ◽  
Mika Tiainen ◽  
Juha Jungman ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Linear Prediction ◽  
Proton Chemical Shift ◽  
Comprehensive Strategy ◽  
Chemical Shift Prediction

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>

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