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Updated: Jan 18, 2026
09:02
Manganese Oxide Nanoparticle Synthesis by Thermal Decomposition of ManganeseII Acetylacetonate
Published on: June 18, 2020
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Computational insight into manganese(II) complexes comprising macrocyclic ligands for magnetic resonance imaging
Radovan Herchel1, Marie Pražáková1, Bohuslav Drahoš1
1Department of Inorganic Chemistry, Faculty of Science, Palacký University, 17. listopadu 12, 77146 Olomouc, Czech Republic. radovan.herchel@upol.cz.
Dalton Transactions (Cambridge, England : 2003)
|September 11, 2025
Summary
This study explores manganese(II) complexes for magnetic resonance imaging (MRI) contrast agents. Computational methods reveal key properties influencing their performance, guiding future development of advanced MRI tools.
Area of Science:
- Computational chemistry
- Materials science
- Medical imaging
Background:
- Magnetic resonance imaging (MRI) relies on contrast agents to enhance image quality.
- Manganese(II)-based complexes show promise as MRI contrast agents.
- Macrocyclic ligands are crucial for stabilizing and tuning the properties of these complexes.
Purpose of the Study:
- To computationally investigate mononuclear manganese(II) complexes with macrocyclic ligands.
- To assess the suitability of these complexes as MRI contrast agents.
- To establish structure-property relationships for Mn(II) complexes.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Two implicit solvation models (CPCM and SMD) were utilized.
- Multireference CASSCF/NEVPT2 methods were used for Zero-Field Splitting (ZFS) calculations.
Main Results:
- Calculated stability constants (log KMnL) and water dissociation thermodynamics were analyzed.
- A(17O) hyperfine coupling values for aqua ligands were determined.
- Zero-field splitting (ZFS) parameters for the sextet ground state were computed and compared with experimental data.
Conclusions:
- The study provides valuable computational insights into Mn(II)-macrocyclic complexes for MRI applications.
- The findings correlate computational parameters with experimental observations.
- This research aids in the rational design of novel and effective Mn(II)-based MRI contrast agents.
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