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Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

840
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...
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NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

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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...
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¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons00:58

¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons

2.0K
Replacing each alpha-hydrogen in chloroethane by bromine (or a different functional group) yields a pair of enantiomers. Such protons are called prochiral or enantiotopic and are related by a mirror plane. Enantiotopic protons are chemically equivalent in an achiral environment. Because most proton NMR spectra are recorded using achiral solvents, enantiotopic hydrogens yield a single signal.
In chiral compounds such as 2-butanol, replacing the methylene hydrogens at C3 produces a pair of...
2.0K
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons01:03

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

2.6K
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...
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

1.3K
In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as...
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Solid-state chemical-shift referencing with adamantane.

Roy Hoffman1

  • 1Institute of Chemistry, The Hebrew University of Jerusalem, Edmond Y. Safra Campus, Jerusalem 9190401, Israel.

Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|May 23, 2022
PubMed
Summary

Solid-state Nuclear Magnetic Resonance (NMR) uses adamantane as a chemical shift standard. This study enhances its accuracy and provides a method to determine temperature using its NMR signals.

Keywords:
AdamantaneChemical shift referenceNMR thermometerSolid-state NMRVariable temperature NMR

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Area of Science:

  • Solid-state Nuclear Magnetic Resonance (NMR) Spectroscopy
  • Materials Science
  • Chemical Metrology

Background:

  • Adamantane is a widely used chemical shift standard in solid-state NMR.
  • Accurate chemical shift referencing is crucial for reliable NMR data acquisition.
  • Existing methods may lack precision or require direct temperature measurement.

Purpose of the Study:

  • To improve the accuracy of 13C chemical shift measurements for adamantane.
  • To establish adamantane as a reliable temperature-dependent chemical shift standard.
  • To develop a method for indirect temperature determination using adamantane NMR signals.

Main Methods:

  • High-precision measurement of 13C NMR chemical shifts of adamantane.
  • Temperature range investigated: -2 to 70 °C.
  • Analysis of the relationship between chemical shifts and temperature.

Main Results:

  • 13C chemical shifts of adamantane were measured with enhanced accuracy.
  • A novel method combines the chemical shifts of adamantane's two NMR signals for accurate referencing across temperatures.
  • The difference between adamantane's chemical shifts provides an approximate temperature reading.
  • The chemical shift of the adamantane CH signal at 25 °C is 37.777 ± 0.003 ppm.

Conclusions:

  • Adamantane serves as a highly accurate and temperature-versatile chemical shift standard for solid-state NMR.
  • The proposed method simplifies NMR experiments by eliminating the need for direct temperature measurement.
  • This advancement improves the reliability and applicability of solid-state NMR spectroscopy.