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Correlating EPR Parameters With Structural Anisotropy in Cu(II) Complexes.

Sriparna Roy1, Anirban Misra1, Satadal Paul2

  • 1Department of Chemistry, University of North Bengal, Darjeeling, India.

Journal of Computational Chemistry
|February 23, 2026
PubMed
Summary
This summary is machine-generated.

Quantum chemical calculations link molecular geometry to Electron Paramagnetic Resonance (EPR) parameters in Cu(II) complexes. Metal-ligand bonds influence spin orbit coupling and g-value shifts, revealing spin distribution patterns.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Electron Paramagnetic Resonance (EPR) parameters provide insights into the electronic structure and geometry of open-shell molecules.
  • Interpreting EPR parameters like g-tensor and hyperfine coupling constants requires robust theoretical frameworks.
  • Understanding the relationship between molecular geometry and spectroscopic features is crucial for characterizing transition metal complexes.

Purpose of the Study:

  • To elucidate the electronic structure origins of spectroscopic behavior in pseudo-octahedral Cu(II) systems.
  • To correlate molecular geometry with EPR parameters, specifically the g-tensor and hyperfine coupling constants.
  • To determine the orientation of the g-tensor relative to the molecular coordinate frame using advanced computational methods.

Main Methods:

  • Employed Density Functional Theory (DFT) and wave function-based theories to compute spin Hamiltonian parameters.
  • Utilized multireference configuration interaction (MRCI) calculations to determine spin orbit coupling (SOC) and g-tensor orientation.
  • Analyzed the shift in the free electron g-value (Δg) as a fingerprint of geometry and electronic structure.

Main Results:

  • Established a correlation between metal-ligand bond characteristics, orbital degeneracy, SOC, and Δg values.
  • Demonstrated that the isotropic (Aiso) and parallel (A∥) hyperfine coupling constants reflect spin distribution, with higher values indicating greater spin density on the ligand atom due to covalency.
  • Successfully mapped EPR parameters to molecular geometry using electronic structure information.

Conclusions:

  • Quantum chemical calculations provide a reliable interpretation of EPR parameters, linking molecular geometry and electronic structure in Cu(II) complexes.
  • The study highlights the sensitivity of EPR parameters to subtle changes in metal-ligand bonding and molecular symmetry.
  • This work offers a computational approach to orienting the g-tensor and understanding spin distribution in transition metal systems.