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Related Concept Videos

Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

2.9K
Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei...
2.9K
¹H NMR of Labile Protons: Temporal Resolution01:10

¹H NMR of Labile Protons: Temporal Resolution

1.4K
Protons bonded to heteroatoms such as nitrogen and oxygen exhibit a range of chemical shift values. This is due to the varying degree of hydrogen bonding between the proton and the heteroatom in other molecules. The extent of hydrogen bonding affects the electron density around the proton, thereby giving different chemical shift values for the protons in the proton NMR spectrum.
The –OH proton in alcohols typically appears in the range of δ 2 to 5 ppm but can vary depending on the specific...
1.4K
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons01:03

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

3.6K
Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...
3.6K
NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

2.6K
The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
2.6K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

990
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
990
¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR01:15

¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR

1.3K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.3K

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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Temperature-Dependent Solid-State NMR Proton Chemical-Shift Values and Hydrogen Bonding.

Alexander A Malär1, Laura A Völker1, Riccardo Cadalbert1

  • 1Physical Chemistry, ETH Zurich, 8093 Zurich, Switzerland.

The Journal of Physical Chemistry. B
|June 7, 2021
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Summary

Stabilizing magnet bore temperature enables rapid magnetic field stabilization for Nuclear Magnetic Resonance (NMR) experiments. This allows precise measurement of proton chemical shift temperature coefficients, aiding hydrogen bond detection in biological and chemical systems.

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Area of Science:

  • Chemistry
  • Biophysics
  • Spectroscopy

Background:

  • Nuclear Magnetic Resonance (NMR) experiments are sensitive to temperature fluctuations, complicated by slow magnetic field equilibration.
  • Hydrogen bonds are crucial for molecular recognition but challenging to detect directly with high resolution.
  • Proton chemical shifts are sensitive to hydrogen bonding, but their temperature dependence is weak and difficult to measure.

Purpose of the Study:

  • To develop a method for fast magnetic field stabilization in temperature-dependent NMR.
  • To quantify the temperature dependence of proton chemical shifts as a diagnostic for hydrogen bonds.
  • To demonstrate the utility of this method in biological and chemical samples.

Main Methods:

  • Active temperature stabilization of the magnet bore to achieve fast magnetic field equilibration.
  • Solid-state NMR spectroscopy with fast magic-angle spinning (MAS) at 100 kHz.
  • Proton-detected spectra to measure chemical shift changes upon temperature variation.

Main Results:

  • Achieved rapid temporal stabilization of the magnetic field by actively controlling magnet bore temperature.
  • Successfully quantified weak temperature dependence of proton chemical shifts.
  • Demonstrated the method's effectiveness using a phosphorylated amino acid and ubiquitin.

Conclusions:

  • Active magnet bore temperature stabilization is a viable method for improving temperature-dependent NMR experiments.
  • Measuring proton chemical shift temperature coefficients provides a sensitive probe for hydrogen bonds.
  • High-resolution solid-state NMR enables quantification of these subtle chemical shift variations.