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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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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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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.
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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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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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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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Summary

This study synthesized and characterized eight 5-(tellurium aryl)-6-(phenyl)acenaphthenes, revealing a stabilizing 3c-4e interaction between selenium and tellurium atoms. Steric bulk of aryl groups influenced tellurium NMR shifts but not the core interaction.

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Area of Science:

  • Organometallic Chemistry
  • Supramolecular Chemistry
  • Solid-State Chemistry

Background:

  • Acenaphthene derivatives are important scaffolds in organic chemistry.
  • Understanding non-bonded interactions is crucial for molecular design.
  • Aryl group substitution can influence molecular conformation and electronic properties.

Purpose of the Study:

  • To synthesize and characterize a series of 5-(TeY)-6-(SePh)acenaphthenes.
  • To investigate the influence of aryl group (Y) steric bulk on molecular conformation and electronic interactions.
  • To elucidate the nature and strength of the selenium-tellurium non-bonded interaction.

Main Methods:

  • Synthesis of eight acenaphthene derivatives.
  • Structural characterization using X-ray crystallography.
  • Spectroscopic analysis including solution and solid-state NMR (77Se, 125Te).
  • Computational studies using Density Functional Theory (DFT/B3LYP).
  • Introduction of a crystallographic steric parameter (θ) to quantify aryl group bulk.

Main Results:

  • Eight 5-(TeY)-6-(SePh)acenaphthenes were successfully synthesized and characterized.
  • A stabilizing 3-center-4-electron (3c-4e) interaction between selenium and tellurium was observed in most compounds.
  • Strong through-space peri-interactions between Te and Se were confirmed by NMR spectroscopy, with significant J(Te,Se) spin-spin coupling constants.
  • No significant correlation was found between aryl group steric bulk (θ) and the 3c-4e interaction strength or 77Se NMR shifts.
  • A good correlation was observed between the steric parameter (θ) and 125Te chemical shifts.

Conclusions:

  • The study confirms the presence of a stabilizing 3c-4e interaction in 5-(TeY)-6-(SePh)acenaphthenes.
  • The steric bulk of the aryl group Y primarily influences the 125Te chemical shift rather than the conformation or the strength of the Se···Te interaction.
  • DFT calculations support the observed bonding and interactions, highlighting a donor-acceptor interaction between Se and Te.