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Related Concept Videos

Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

1.1K
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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Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

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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...
1.1K
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

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

1.2K
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...
1.2K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.2K
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...
1.2K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

2.0K
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...
2.0K
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

1.3K
NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of...
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Development and Application of a Complete Active Space Spin-Orbit Configuration Interaction Program Designed for

Tilmann Bodenstein1,2, Andreas Heimermann3, Karin Fink4

  • 1Hylleraas Centre for Quantum Molecular Sciences, Dpt. of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315, Oslo, Norway.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|September 10, 2021
PubMed
Summary
This summary is machine-generated.

A new program accurately calculates magnetic properties of metal complexes by directly including spin-orbit interactions. This efficient method aids in understanding complex magnetic behaviors in polynuclear systems.

Keywords:
ab initio methodsmagnetic propertiesmolecole magnetsspin-orbit couplingtransition metal complexes

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate description of magnetic properties in polynuclear metal complexes is crucial for understanding their behavior.
  • Partially filled d- and f-shells in metal ions present significant challenges for theoretical modeling due to strong electron correlation and spin-orbit coupling.

Purpose of the Study:

  • To develop and present an efficient computational program for describing magnetic properties of polynuclear metal complexes.
  • To enable detailed analysis of the interplay between different metal centers within a complex.
  • To calculate magnetic D-tensors, g-tensors, and temperature-dependent magnetic susceptibilities.

Main Methods:

  • A spin-orbit configuration interaction program directly incorporating spin-orbit operators based on Slater-determinants.
  • Block-Davidson-type diagonalization for obtaining the lowest energy states.
  • Utilizing localized active orbitals and tensor products of single-center wave functions for efficient construction of starting vectors.

Main Results:

  • The program demonstrates high efficiency due to fast convergence, particularly in cases of weak metal center coupling.
  • Demonstrated applicability and performance on a trinuclear transition metal complex (CoII VII CoII ).
  • Successful calculation of magnetic properties including D-tensors, g-tensors, and magnetic susceptibilities.

Conclusions:

  • The developed spin-orbit configuration interaction program is a powerful and efficient tool for studying magnetic properties of complex polynuclear metal systems.
  • The method allows for a nuanced understanding of the magnetic contributions from individual metal centers and their interactions.