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Related Concept Videos

Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

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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

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

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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

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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.
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NMR Spectroscopy: Spin–Spin Coupling01:08

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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...
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Atomic Nuclei: Nuclear Spin State Overview01:03

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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...
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Spin-Orbit Torque in Single-Molecule Junctions from ab Initio.

María Camarasa-Gómez1,2, Daniel Hernangómez-Pérez1,3, Ferdinand Evers1

  • 1Institute of Theoretical Physics, University of Regensburg, 93040 Regensburg, Germany.

The Journal of Physical Chemistry Letters
|May 22, 2024
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This summary is machine-generated.

Researchers calculated spin-orbit torques (SOT) in single-molecule junctions, showing electric fields can control magnetic moments. This work advances understanding of SOT at the molecular level for future spintronic devices.

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Area of Science:

  • Condensed Matter Physics
  • Molecular Spintronics
  • Quantum Chemistry

Background:

  • Spin-orbit torques (SOT) offer nonmagnetic control of magnetic moments in heterojunctions lacking spatial inversion symmetry.
  • Implementing SOT at the single-molecule level presents significant challenges.

Purpose of the Study:

  • To perform first-principles calculations of SOT in single-molecule junctions under bias.
  • To investigate SOT beyond linear response in molecular systems.
  • To understand the microscopic mechanisms of SOT in single molecules.

Main Methods:

  • Utilizing a self-consistency scheme combining density functional theory (DFT) and nonequilibrium Green's function (NEGF) theory.
  • Including spin-orbit interaction in the calculations.
  • Computing magnetization changes with bias voltage and current-induced SOT.

Main Results:

  • Quantitative estimates for SOT in single-molecule junctions were obtained within the linear regime.
  • Calculated SOT values are comparable to those observed in magnetic interfaces.
  • The study provides a detailed microscopic picture of SOT phenomena in molecular junctions.

Conclusions:

  • First-principles calculations demonstrate the feasibility of SOT in single-molecule junctions.
  • The findings suggest potential for electric-field control of magnetism at the molecular scale.
  • This research contributes to the fundamental understanding required for molecular spintronics.