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Related Concept Videos

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
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Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

1.6K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
1.6K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

3.3K
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...
3.3K
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.5K
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,...
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Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

1.6K
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...
1.6K
Atomic Nuclei: Nuclear Spin01:08

Atomic Nuclei: Nuclear Spin

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All atomic particles possess an intrinsic angular momentum, or 'spin'. Electrons, protons, and neutrons each have a spin value of ½, although protons and neutrons in nuclei may have higher half-integer spins owing to energetic factors.
Atomic nuclei have a net nuclear spin, , which can have an integer or half-integer value. In atomic nuclei, the spins of protons are paired against each other but not with neutrons, and vice versa. Consequently, an even number of protons does not contribute to...
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Updated: Feb 26, 2026

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Nuclear Spin-Spin Coupling Density Functions: Through-Bond and Through-Space Interactions.

Paolo Lazzeretti1, Francesco Ferdinando Summa1, Guglielmo Monaco1

  • 1Dipartimento di Chimica e Biologia "A. Zambelli", Università degli Studi di Salerno, via Giovanni Paolo II 132, 84084 Fisciano, SA, Italy.

The Journal of Physical Chemistry. A
|February 24, 2026
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Summary

A new computational method calculates spin-spin coupling density functions using all four Ramsey terms. This approach visualizes spin polarization mechanisms and clarifies through-space versus through-bond interactions.

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Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Spin-spin coupling is crucial for understanding molecular structure and dynamics.
  • Previous methods often focused solely on the Fermi contact term, neglecting other significant contributions.
  • Visualizing spin polarization mechanisms and distinguishing interaction types remains a challenge.

Purpose of the Study:

  • To develop a novel computational method for calculating spin-spin coupling density functions.
  • To incorporate all four Ramsey terms for a comprehensive analysis.
  • To provide insights into spin polarization mechanisms and interaction pathways.

Main Methods:

  • Solution of the time-independent standard response equation.
  • Calculation performed entirely in the atomic orbital basis.
  • Application of Hartree-Fock (HF) and Density Functional Theory (DFT) levels, including GGA and hybrid GGA functionals.

Main Results:

  • A new method for calculating spin-spin coupling density functions has been successfully developed.
  • The method accounts for all four Ramsey terms, including the Fermi contact, spin-dipolar, and orbital contributions.
  • Detailed analysis of selected molecules demonstrated the method's capability.

Conclusions:

  • The developed method offers a more complete description of spin-spin coupling.
  • It enables visualization of spin polarization and differentiation between through-space and through-bond interactions.
  • This provides a deeper understanding of magnetic interactions in molecules.