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Related Concept Videos

Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

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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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Spin–Spin Coupling Constant: Overview01:08

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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

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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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Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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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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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: May 6, 2026

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
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Transverse spin-gradient functional for noncollinear spin-density-functional theory.

F G Eich1, E K U Gross

  • 1Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany and Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany.

Physical Review Letters
|October 29, 2013
PubMed
Summary
This summary is machine-generated.

We developed a new spin-density-functional theory method to accurately describe noncollinear magnetic structures. This approach captures local spin direction changes, enabling more precise magnetic field and spin torque calculations.

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Area of Science:

  • Condensed Matter Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate description of noncollinear magnetism is crucial for understanding advanced magnetic materials.
  • Existing methods like local spin density approximation struggle with complex magnetic configurations.

Purpose of the Study:

  • To introduce a novel functional for spin-density-functional theory (SDFT) designed for noncollinear magnetic structures.
  • To enhance the description of magnetic phenomena by incorporating transverse spin gradients.

Main Methods:

  • The new functional is constructed using the spin-spiral-wave state of the uniform electron gas as a reference.
  • The functional's dependence on transverse gradients of spin magnetization is analyzed.
  • Its application to a Chromium monolayer in a noncollinear 120°-Néel state serves as a proof of principle.

Main Results:

  • The functional demonstrates sensitivity to local changes in spin magnetization direction, unlike traditional methods.
  • The resulting exchange-correlation magnetic field is not parallel to the spin magnetization.
  • A local spin torque is observed in the ground state of the Kohn-Sham system.

Conclusions:

  • The novel SDFT functional provides a more accurate description of noncollinear magnetism.
  • This advancement is expected to improve theoretical studies of magnetic materials and phenomena.
  • The inclusion of transverse gradients is key to capturing complex magnetic interactions.