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Related Concept Videos

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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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 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: 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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Valence Bond Theory02:42

Valence Bond Theory

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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Valence Bond Theory02:45

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Overview of Valence Bond Theory
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Related Experiment Video

Updated: May 7, 2026

Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
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Local spin analysis and chemical bonding.

Eloy Ramos-Cordoba1, Pedro Salvador, Markus Reiher

  • 1Departament de Química and Institut de Química, Computacional i Càtalisi (IQCC), Universitat de Girona, Campus Montilivi s/n 17071 Girona (Spain).

Chemistry (Weinheim an Der Bergstrasse, Germany)
|October 10, 2013
PubMed
Summary
This summary is machine-generated.

Local spin analysis reveals deviations from classical bonding in diatomic molecules. The C2 molecule

Keywords:
ab initio calculationsbond theoryelectronic structurelocal spin analysismain group elements

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Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Molecular spectroscopy

Background:

  • Understanding the electronic structure of molecules is fundamental to chemistry.
  • Diatomic molecules, particularly those from main groups, present unique bonding challenges.
  • Classical bonding models sometimes fail to accurately describe complex electronic structures.

Purpose of the Study:

  • To investigate the electronic structure of main-group diatomic molecules using local spin analysis.
  • To explore the origin and coupling of local spins within these molecules.
  • To identify deviations from traditional bonding theories.

Main Methods:

  • Application of local spin analysis to main-group diatomic molecules.
  • In-depth examination of spin density and spin coupling.
  • Theoretical calculations of electronic structure.

Main Results:

  • Significant local spins indicate departures from classical bonding prototypes.
  • The C2 molecule's ground state exhibits characteristics of a diradical.
  • Local spin analysis provides a nuanced view of electron distribution.

Conclusions:

  • Local spin analysis is a powerful tool for understanding molecular electronic structure.
  • The C2 molecule's bonding is better described as a diradical.
  • Deviations from simple bonding models are common and quantifiable.