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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.
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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.
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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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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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Charge order from orbital-dependent coupling evidenced by NbSe2.

Felix Flicker1, Jasper van Wezel2

  • 1H. H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol BS8 1TL, UK.

Nature Communications
|May 8, 2015
PubMed
Summary

Niobium diselenide

Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Solid State Physics

Background:

  • Niobium diselenide (NbSe2) is a model system for 2D charge ordering.
  • Existing theories, based on weak-coupling Peierls mechanisms, fail to explain anomalous experimental observations in NbSe2.

Purpose of the Study:

  • To investigate the role of strong electron-phonon coupling in NbSe2.
  • To develop a theoretical model that consistently explains the experimental properties of NbSe2.

Main Methods:

  • A theoretical model incorporating strong electron-phonon coupling.
  • Consideration of the momentum and orbital dependence of coupling matrix elements.

Main Results:

  • Strong electron-phonon coupling is essential for describing NbSe2's anomalous properties.

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  • Both momentum and orbital dependence of coupling are critical for accurate theoretical descriptions.

    • Conclusions:

    • NbSe2's behavior is driven by strong electron-phonon coupling, not just Peierls-like mechanisms.
    • The momentum and orbital dependence of electron-phonon coupling are crucial for understanding charge ordering in multi-dimensional materials, including cuprate superconductors.