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Related Concept Videos

Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

3.2K
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...
3.2K
NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

3.0K
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...
3.0K
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

2.0K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
2.0K
Other Nuclides: 31P, 19F, 15N NMR01:16

Other Nuclides: 31P, 19F, 15N NMR

707
Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
707
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

1.2K
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...
1.2K
¹H NMR of Labile Protons: Temporal Resolution01:10

¹H NMR of Labile Protons: Temporal Resolution

1.7K
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...
1.7K

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Related Experiment Video

Updated: Jan 10, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy

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17O Chemical Shifts in Water.

Angel C de Dios1

  • 1Department of Chemistry, Georgetown University, 37th and O Streets, Northwest Washington, Washington, D.C. 20057, United States.

The Journal of Physical Chemistry. A
|November 24, 2025
PubMed
Summary

The 17O chemical shift in water is sensitive to hydrogen bonding. This study shows that the shift can be predicted by considering hydrogen bond distance and whether water acts as a donor or acceptor.

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Nuclear Magnetic Resonance Spectroscopy

Background:

  • Understanding the influence of hydrogen bonding on molecular properties is crucial in chemistry.
  • Nuclear Magnetic Resonance (NMR) spectroscopy, particularly using oxygen-17 (17O), provides insights into molecular environments.
  • The 17O chemical shift is a sensitive probe of the electronic environment around the oxygen atom.

Purpose of the Study:

  • To investigate and quantify the effect of hydrogen bonding on the 17O chemical shift in water.
  • To establish a predictive model for 17O chemical shifts based on hydrogen bonding parameters.
  • To explore the role of water as both a hydrogen bond donor and acceptor.

Main Methods:

  • Ab initio quantum chemical calculations were employed to model hydrogen bonding interactions.

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  • The study analyzed the relationship between 17O chemical shift and hydrogen bond distance and OH covalent bond length.
  • Calculations were performed for water in various hydrogen bonding scenarios, including interactions with DMSO and glycerol.

    • Main Results:

    • The 17O chemical shift in water is significantly influenced by hydrogen bond distance and OH covalent bond length.
    • Water acting as a hydrogen bond acceptor shows a greater sensitivity to hydrogen bonding than when acting as a donor.
    • A successful prediction of 17O chemical shifts in large water clusters using small model systems was demonstrated.
    • In the presence of DMSO, 17O in water is predicted to be deshielded, while with glycerol, it is expected to be shielded.

    Conclusions:

    • 17O chemical shifts in water can be effectively estimated by analyzing the number, type, and distances of hydrogen bonds.
    • The findings provide a simplified yet accurate method for predicting 17O chemical shifts in complex systems.
    • Hydrogen bonding interactions, including those with solvents like DMSO and glycerol, systematically alter the 17O chemical shift, with donor/acceptor roles being key determinants.