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Updated: Jan 18, 2026
Manganese Oxide Nanoparticle Synthesis by Thermal Decomposition of ManganeseII Acetylacetonate
Published on: June 18, 2020
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.
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The increasing interest in advances in the field of magnetic resonance imaging (MRI) and the promise of extensive development of Mn(II)-based MRI contrast agents have motivated us to investigate thoroughly manganese(II) complexes comprising macrocyclic ligands. Herein, 23 mononuclear Mn(II) complexes were selected and classified into five families based on the structural motif of the parent macrocycle. DFT methods were applied together with two implicit solvation models, the conductor-like polarizable continuum model (CPCM) and the solvation model based on density (SMD). The stability constants of Mn(II) complexes (log KMnL), A(17O) hyperfine coupling values of aqua ligand(s), the zero-field splitting (ZFS) of the sextet ground state, and the thermodynamics of water dissociation were addressed and compared to the parameters applied in the analysis of the experimental data. Moreover, ZFS parameters were calculated using the multireference CASSCF/NEVPT2 method.
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