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Related Concept Videos

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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 have a...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

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

NMR Spectroscopy: Spin–Spin Coupling

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 in...
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

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,...
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

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...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...

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Measuring the Spin-Lattice Relaxation Magnetic Field Dependence of Hyperpolarized [1-13C]pyruvate
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Measuring the Spin-Lattice Relaxation Magnetic Field Dependence of Hyperpolarized [1-13C]pyruvate

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Calculation and analysis of NMR spin-spin coupling constants.

Dieter Cremer1, Jürgen Gräfenstein

  • 1Department of Chemistry, University of the Pacific, 3601 Pacific Avenue, Stockton, California 95211, USA.

Physical Chemistry Chemical Physics : PCCP
|June 1, 2007
PubMed
Summary

NMR spin-spin coupling analysis offers insights into molecular electronic structure. The J-OC-PSP method decodes spin-spin coupling mechanisms, replacing unreliable empirical relationships with accurate quantum chemical descriptions.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Molecular Spectroscopy

Background:

  • NMR spin-spin coupling provides valuable information on molecular electronic structure.
  • Understanding the spin-spin coupling mechanism is crucial for accurate analysis.
  • Existing empirical relationships between coupling constants and bonding features are often unreliable.

Purpose of the Study:

  • To describe the physics of spin-spin coupling and its quantum mechanical determination.
  • To develop a quantum mechanical analysis method for spin-spin coupling.
  • To validate the J-OC-PSP method for dissecting spin-spin coupling contributions.

Main Methods:

  • Quantum mechanical determination of spin-spin coupling constants (SSCCs).
  • Development and application of the J-OC-PSP (J-orbital currents-partial spin polarization) analysis.
  • Detailed analysis of Fermi contact (FC), spin dipole (SD), diamagnetic spin orbit (DSO), and paramagnetic spin orbit (PSO) coupling terms.

Main Results:

  • The J-OC-PSP method successfully fulfills the requirements for analyzing spin-spin coupling.
  • J-OC-PSP allows partitioning of SSCCs and Ramsey terms into various components (Cartesian, orbital, electron interaction).
  • The study reveals the limitations of empirical SSCC-bonding relationships, attributing them to fortuitous term cancellations.

Conclusions:

  • The J-OC-PSP method provides a robust framework for decoding spin-spin coupling mechanisms.
  • Accurate understanding of spin-spin coupling relies on quantum chemical descriptions, not empirical correlations.
  • This approach offers a direct link between molecular electronic processes and observed spin-spin coupling.