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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: 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.
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...
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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...
2.1K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.4K
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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Ideally, an unpaired electron shows a single peak in the EPR spectrum due to the transition between the two spin energy states. However, coupling interactions can occur between the spins of the unpaired electron and any neighboring spin-active nuclei. This hyperfine coupling results in hyperfine splitting, where the EPR signal is split into multiplets. The signals split into 2nI + 1 peaks, where n is the number of equivalent nuclei and I is the nuclear spin. These splitting patterns provide...
2.5K
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

1.8K
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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Spin Coupling Effect on Geometry-Dependent X-Ray Absorption of Diradicals.

Scott M Garner1,2, Eric A Haugen1,2, Stephen R Leone1,2,3

  • 1Department of Chemistry, University of California, Berkeley, California 94720, United States.

Journal of the American Chemical Society
|January 18, 2024
PubMed
Summary

Electron spin coupling influences X-ray spectra during furanone ring opening. This study reveals novel nonlocal X-ray probes for chemical dynamics, driven by spin-coupling effects.

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Area of Science:

  • Physical Chemistry
  • Theoretical Chemistry
  • Spectroscopy

Background:

  • Photochemical reactions like ring opening are crucial in chemistry.
  • Understanding transient states and electron dynamics is key.
  • X-ray absorption spectroscopy (XAS) probes electronic structure.

Purpose of the Study:

  • Investigate diradical electron spin coupling effects on time-resolved XAS.
  • Analyze the photochemical ring opening of furanone.
  • Explore novel X-ray probes for chemical dynamics.

Main Methods:

  • Theoretical investigation using quantum chemical calculations.
  • Prediction of carbon K-edge X-ray absorption spectra.
  • Analysis of core-to-orbital transitions, including singly occupied molecular orbitals (SOMO) and lowest unoccupied molecular orbitals (LUMO).

Main Results:

  • Geometry-dependent carbon K-edge signals were predicted.
  • Spin coupling in core-to-LUMO states introduces significant spectral variations.
  • A spin-occupancy-induced selection rule was identified.
  • Nonlocal X-ray probing of bond breaking via backbone carbon transitions was demonstrated.

Conclusions:

  • Electron spin coupling profoundly impacts XAS of photochemical reactions.
  • Time-resolved XAS can reveal intricate details of diradical intermediates.
  • This work offers a new method for studying chemical dynamics nonlocally.