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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: One-Bond Coupling01:17

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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

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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...
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Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

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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...
1.4K
Network Covalent Solids02:18

Network Covalent Solids

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Related Experiment Video

Updated: Jan 7, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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J couplings in the solid state from direct energy computations.

J W Zwanziger1

  • 1Department of Chemistry, Dalhousie University, Halifax, NS B3H 4R2, Canada.

Solid State Nuclear Magnetic Resonance
|December 25, 2025
PubMed
Summary
This summary is machine-generated.

A new, non-perturbative method accurately computes J couplings from first principles. This approach is applicable to both molecules and solids, offering a versatile tool for computational chemistry and physics.

Keywords:
Computations and modelingDensity functional theorySolid-state NMRSpin-spin coupling

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Solid-State Physics

Background:

  • Nuclear magnetic dipoles influence molecular and material properties.
  • Accurate computation of J couplings is crucial for understanding spin interactions.

Purpose of the Study:

  • To develop and validate a simple, non-perturbative method for calculating J couplings from first principles.
  • To demonstrate the method's applicability to both molecular and solid systems.

Main Methods:

  • The method computes J couplings by evaluating the mixed second derivative of total energy with respect to nuclear magnetic dipoles.
  • A finite difference scheme is employed using various fixed dipole orientations.
  • The approach is implemented and tested on diverse molecular and solid examples.

Main Results:

  • The proposed method provides accurate J coupling values.
  • The non-perturbative approach avoids complex theoretical approximations.
  • Successful application demonstrated across different material types.

Conclusions:

  • The developed method offers a straightforward and versatile approach for first-principles J coupling calculations.
  • This technique is valuable for both molecular and solid-state investigations.
  • Implementation details and examples facilitate its adoption in research.