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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...
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: 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...
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 Signal Multiplicity: Splitting Patterns01:13

¹H NMR Signal Multiplicity: Splitting Patterns

When protons A and X are coupled, their nuclear spin energy levels are slightly modified. This is because the energy required to excite proton A to a spin state parallel to proton X is slightly different from the energy required for it to become anti-parallel to spin X. Consequently, there are two possible excitation frequencies for A (A1 and A2), depending on the spin state of X, and vice versa. The mutual nature of coupling implies that the difference between frequencies A1 and A2, indicated...

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Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
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Electron spin-spin coupling from multireference configuration interaction wave functions.

Natalie Gilka1, Peter R Taylor, Christel M Marian

  • 1Department of Theoretical and Computational Chemistry, University of Düsseldorf, Germany.

The Journal of Chemical Physics
|August 7, 2008
PubMed
Summary
This summary is machine-generated.

This study introduces a novel computational method for calculating two-electron spin-spin coupling effects. The approach accurately models electron correlation, providing precise predictions for molecular properties.

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Area of Science:

  • Quantum chemistry
  • Theoretical chemistry
  • Computational physics

Background:

  • Accurate calculation of spin-spin coupling is crucial for understanding molecular electronic structure.
  • Previous methods often lacked comprehensive treatment of electron correlation.
  • The Breit-Pauli Hamiltonian provides a framework for relativistic effects, including spin-spin interactions.

Purpose of the Study:

  • To implement and evaluate a quasidegenerate perturbative treatment for two-electron spin-spin coupling.
  • To incorporate nondynamical and dynamical electron correlation within the calculation.
  • To develop efficient computational schemes for spin-coupling elements.

Main Methods:

  • Utilized a multireference configuration interaction (CI) treatment.
  • Developed extended computational schemes for spin-coupling elements.
  • Applied a quasidegenerate perturbative approach to the Breit-Pauli spin-spin Hamiltonian.

Main Results:

  • Successfully implemented a sophisticated method for calculating two-electron spin-spin coupling.
  • Demonstrated the method's capability by calculating diagonal and off-diagonal spin-coupling elements for O(2) and NH molecules.
  • Achieved a highly accurate consideration of both nondynamical and dynamical electron correlation.

Conclusions:

  • The presented method offers a robust framework for calculating spin-spin coupling with high accuracy.
  • This work advances the computational treatment of relativistic effects in electronic structure calculations.
  • The developed program provides a valuable tool for theoretical chemistry research.