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Related Concept Videos

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must have a...
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved in...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...

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Related Experiment Video

Updated: Jul 2, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
10:28

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

Published on: May 27, 2018

17O Quadrupole Coupling Constants in Water.

Nabeeha Haque1, Alexander G de Dios1, Angel C de Dios1

  • 1Department of Chemistry, Georgetown University, Washington, DC, USA.

Magnetic Resonance in Chemistry : MRC
|June 30, 2026
PubMed
Summary
This summary is machine-generated.

We developed a new model to predict oxygen-17 quadrupole coupling constants in water systems. This method accurately captures hydrogen bonding effects, improving predictions for molecules, clusters, and ice.

Keywords:
17O NMRab initio calculationselectric field gradienthydrogen‐bondingicequadrupole coupling constantswaterwater clusters

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Using Solution NMR to Characterize Biomolecular Condensates Under Biphasic Conditions
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Published on: April 17, 2026

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Oxygen-17 quadrupole coupling constants (QCCs) are sensitive probes of local electronic environments.
  • Understanding QCCs in hydrogen-bonded water systems is crucial for interpreting NMR data.
  • Previous models lacked accuracy in complex aqueous environments.

Purpose of the Study:

  • To develop an additive framework for predicting 17O QCCs in hydrogen-bonded water.
  • To identify key factors governing 17O QCC variations in different aqueous environments.
  • To establish a link between molecular simulations and 17O NMR observables.

Main Methods:

  • Density Functional Theory (DFT) calculations with optimized geometries.
  • Development of a dimer model to analyze hydrogen bond contributions.
  • Application of an additive donor-acceptor scheme incorporating hydrogen bond distance.

Main Results:

  • Hydrogen bond interactions are the primary drivers of 17O QCC variations.
  • Hydrogen bond distance is the dominant geometric factor, with minor contributions from angular distortions.
  • An additive model, particularly with distance dependence, accurately predicts QCCs in clusters and ice.
  • Second nearest neighbor interactions provide negative corrections, enhancing accuracy.

Conclusions:

  • The developed additive framework efficiently predicts electric field gradients in aqueous systems.
  • The model provides physical insights into the influence of hydrogen bonding on 17O QCCs.
  • This approach bridges molecular simulations and experimental 17O NMR data.