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Updated: Jul 26, 2025

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Structural Evolution of Paramagnetic Lanthanide Compounds in Solution Compared to Time- and Ensemble-Average

Barak Alnami1, Jon G C Kragskow1, Jakob K Staab1

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

Journal of the American Chemical Society
|June 16, 2023
PubMed
Summary
This summary is machine-generated.

Magnetic anisotropy in MRI contrast agents significantly impacts paramagnetic shifts. Dynamic simulations reveal large molecular geometry fluctuations, crucial for accurately modeling NMR/MRI behavior and relaxation times.

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Area of Science:

  • Magnetic Resonance
  • Computational Chemistry
  • Biophysics

Background:

  • Magnetic susceptibility anisotropy is key to paramagnetic shifts in Nuclear Magnetic Resonance (NMR) and Magnetic Resonance Imaging (MRI).
  • Previous studies on C3-symmetric MRI contrast agents highlighted sensitivity to molecular geometry and solvent interactions affecting magnetic anisotropy.
  • Idealized structural models may not capture the dynamic nature of molecules in solution.

Purpose of the Study:

  • To investigate the dynamic molecular geometry of lanthanide-based MRI contrast agents in solution using ab initio molecular dynamics.
  • To understand how dynamic changes in the lanthanide-oxygen bond angles influence magnetic anisotropy and paramagnetic shifts at the single-molecule level.

Main Methods:

  • Ab initio molecular dynamics simulations to model dynamic molecular geometry in solution.
  • Complete active space self-consistent field (CASSCF) spin-orbit calculations to determine magnetic anisotropy.
  • Analysis of oscillations in O-Ln-C3 angles and their correlation with pseudocontact shifts.

Main Results:

  • Observed large-amplitude oscillations in the angles between lanthanide-oxygen bonds and the pseudo-C3 axis.
  • Demonstrated that these geometric fluctuations cause significant oscillations in pseudocontact (dipolar) paramagnetic NMR shifts.
  • Time-averaged shifts align well with experimental data, but fluctuations highlight limitations of static models.

Conclusions:

  • Dynamic molecular geometry plays a critical role in determining paramagnetic shifts for MRI contrast agents.
  • Idealized structural models are insufficient for fully describing solution dynamics and their impact on NMR/MRI parameters.
  • Findings necessitate advanced modeling approaches for electronic and nuclear relaxation times in systems sensitive to magnetic susceptibility.