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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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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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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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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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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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The three-center two-positron bond.

Jorge Charry1, Félix Moncada2,3, Matteo Barborini1

  • 1Department of Physics and Materials Science, University of Luxembourg L-1511 Luxembourg City Luxembourg.

Chemical Science
|December 22, 2022
PubMed
Summary
This summary is machine-generated.

Researchers explored the stability of a novel molecule, 2e+[H3 3-], composed of three hydride anions and two positrons. They discovered a new type of three-center two-positron bond, expanding the understanding of positron-bound systems.

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Area of Science:

  • Quantum Chemistry
  • Atomic and Molecular Physics
  • Computational Chemistry

Background:

  • Positrons can stabilize atomic anions via two-center positronic bonds.
  • Investigating novel molecular structures with positrons is an emerging field.

Purpose of the Study:

  • To determine the energetic stability of the 2e+[H3 3-] system.
  • To characterize the bonding in this novel positron-containing molecule.
  • To compare its properties with known electronic systems.

Main Methods:

  • Multi-component Møller–Plesset perturbation theory (MP2) calculations.
  • Variational and diffusion Monte Carlo (DMC) methods.
  • Potential energy surface scans and analysis of dissociation channels.

Main Results:

  • Confirmed an equilibrium geometry with D3h symmetry for 2e+[H3 3-].
  • Demonstrated local stability through energy dissociation analyses.
  • Identified a novel three-center two-positron bond, distinct from two-center bonds.

Conclusions:

  • The 2e+[H3 3-] system is energetically stable.
  • A new type of non-electronic three-center two-positron bond is formed.
  • This finding extends the concept of positron-bound molecules and shows similarities to Li3+.