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Magnetic Exchange Coupling in Radical-Bridged Lanthanide Complexes.

Md Ashraful Islam1, Nikolas Kaltsoyannis1, Nicholas F Chilton1,2

  • 1Department of Chemistry, The University of Manchester, Manchester M13 9PL, U.K.

Journal of Chemical Theory and Computation
|May 1, 2026
PubMed
Summary
This summary is machine-generated.

This study explains magnetic coupling in lanthanide complexes using ab initio calculations. It reveals how radical ligands control ferromagnetic or antiferromagnetic behavior, aiding molecular magnetism design.

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Area of Science:

  • Quantum Chemistry
  • Materials Science
  • Magnetism

Background:

  • Exchange coupling in radical-bridged lanthanide complexes is vital for magnetic behavior but difficult to model.
  • Strong electron correlation, spin-orbit coupling, and localized 4f orbitals complicate theoretical analysis.

Purpose of the Study:

  • To perform a comprehensive ab initio analysis of exchange interactions in two families of radical-bridged dilanthanide complexes.
  • To disentangle microscopic contributions to isotropic and anisotropic exchange.
  • To develop a unified framework for quantifying and interpreting exchange in these systems.

Main Methods:

  • Ab initio calculations of isotropic and anisotropic exchange interactions.
  • Multiconfigurational spin-orbit calculations for dysprosium complexes.
  • Analysis of direct and kinetic exchange contributions.

Main Results:

  • Identified virtual intersite electron hopping as key to antiferromagnetic coupling in μ-bpym•-bridged complexes.
  • Determined direct exchange, hindered by localized d-orbitals, causes ferromagnetic behavior in μ-Co(pdt)2-bridged complexes.
  • Achieved close agreement between computed and experimental spectra and magnetic properties for dysprosium complexes.

Conclusions:

  • The study provides a unified framework for understanding exchange coupling in radical-bridged lanthanides.
  • Findings explain observed magnetic behaviors and advance predictive design strategies for molecular magnetism.
  • The work clarifies distinct ferro- and antiferromagnetic ground states in these systems.