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Mono coordinated metal complexes, [M(AriPr8)] (M = first row-transition metal, Sc-Ni; AriPr8 = C6H2-2,6-(C6H2-2,4,6-iPr3)2-3,5-iPr2): structure, bonding, and magnetic properties
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DOI：10.1016/j.comptc.2026.115859.png)
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Abstract
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• The optimized geometries show metal‑carbon bond lengths contract systematically from Sc to Ni due to increasing effective nuclear charge. • EDA-NOCV analysis shows that M-C bonding is electrostatic in character, with σ-donation across the series. • QTAIM analysis confirms that all complexes are highly polarized yet partially covalent metal–ligand interactions. • CASSCF/NEVPT2 calculations reveal strong axial magnetic anisotropy in Fe(I) and Co(I) complexes. • The Fe(I) complex exhibits a large negative zero-field splitting (ZFS) parameter and an exceptionally high spin-reversal barrier.
Keywords:
Metal-carbon bond
Electronic structure
Magnetic anisotropy
Spin-reversal barrier
QTAIM analysis
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