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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 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: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.4K
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,...
1.4K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.4K
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
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

1.9K
NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of one, the...
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The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

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The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
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Updated: Jan 13, 2026

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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Spin-Permutation Diabatization: A General Framework for Spin Localization and Exchange Coupling.

Alicia Omist1,2, David Casanova1,3

  • 1Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain.

Journal of Chemical Theory and Computation
|January 6, 2026
PubMed
Summary
This summary is machine-generated.

We developed a new computational method to map electronic states to localized spins, simplifying the calculation of magnetic interactions. This approach aids in understanding complex molecular magnets and spin-active materials.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Accurate calculation of magnetic couplings is crucial for understanding molecular magnetism.
  • Existing methods often struggle with complex electronic structures and delocalized spins.

Purpose of the Study:

  • To introduce a novel spin-permutation diabatization strategy.
  • To enable direct mapping of ab initio electronic states to spin-effective Hamiltonians.
  • To provide a clear physical interpretation of interacting spins in various molecular systems.

Main Methods:

  • Transforming ab initio spin-pure eigenstates into spin-localized diabatic states.
  • Utilizing a spin-permutation approach without projection or orbital localization.
  • Applying the method to diverse systems including diradicals, excited states, and molecular dimers.

Main Results:

  • The strategy successfully decomposes electronic states into localized spins.
  • Accurate exchange couplings were evaluated for various molecular systems.
  • A clear physical interpretation of interacting spins was achieved.

Conclusions:

  • The developed framework bridges ab initio theory and spin models effectively.
  • This method is valuable for studying delocalized or strongly correlated molecular magnets.
  • It offers a general and transparent approach for systems with complex spin distributions.