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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...
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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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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.
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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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Radical Reactivity: Overview01:11

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Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...
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¹H NMR: Long-Range Coupling01:27

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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.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene...
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Tuning the Spin Coupling Interactions in the Nitroxide-Based Bisphenol-Like Diradicals.

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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|July 26, 2017
PubMed
Summary

This study explores how different chemical linkers (X) in bisphenol-like diradicals influence their magnetic properties. The findings reveal that the linker

Keywords:
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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Chemistry

Background:

  • Understanding intramolecular spin coupling is crucial for designing novel magnetic materials.
  • Bisphenol-like diradicals offer a versatile platform for exploring spin interactions.
  • The role of bridging units in mediating magnetic coupling requires detailed investigation.

Purpose of the Study:

  • To investigate the intramolecular spin coupling interactions in bisphenol-like trinary-bridged diradicals.
  • To elucidate the tuning role of various bridging units (X) on diradical character and magnetism.
  • To explore the mechanisms of spin coupling, including through-space and through-bond interactions.

Main Methods:

  • Density Functional Theory (DFT) calculations using the (U)B3LYP/6-311++G(d,p) level of theory.
  • Analysis of molecular structures, including bending and torsional angles.
  • Evaluation of diradical character and magnetic coupling (ferromagnetic/antiferromagnetic).

Main Results:

  • Trinary-bridged diradicals exhibit varying diradical character and magnetism based on the X coupler.
  • Para/para or meta/meta combinations with X generally lead to antiferromagnetic coupling, while para/meta combinations favor ferromagnetic coupling.
  • The X coupler significantly influences spin coupling magnitude and mechanisms through modified through-bond and through-space interactions.

Conclusions:

  • The choice of the X coupler is critical for controlling the magnetic properties of trinary-bridged diradicals.
  • Spin coupling is mediated by a combination of through-bond and through-space pathways, influenced by molecular geometry.
  • This work provides valuable insights for designing molecules with tailored magnetic properties for functional materials.