Relativistic effects significantly alter the behavior of d-electrons in organometallic complexes
the verdict
SUPPORTED
the evidence backs this
confidence 91/100
Relativistic effects, particularly spin-orbit coupling, play a critical role in accurately determining the electronic structure, spectroscopic properties, and bonding behavior of d-electrons in organometallic and transition metal complexes.
Evidence for · 4
Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory
2003 · cited by 367
Demonstrates the significant role of spin-orbit coupling (a relativistic effect) in determining magnetic properties and hyperfine couplings in transition metal complexes.
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More for · 3
<sup>99</sup>Ru Solid-State Nuclear Magnetic Resonance Spectroscopy of Organometallic Compounds: Linking Nuclear Magnetic Resonance Parameters with Metal-Ligand Bonding.
2025 · cited by 3
Utilizes relativistic density functional theory calculations of NMR tensors to elucidate Ru-ligand bonding and electronic structures in organometallic compounds.
Dynamic and relativistic effects on Pt-Pt indirect spin-spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations.
2024 · cited by 3
Shows that accounting for relativistic effects alongside dynamics is essential for accurately calculating heavy-metal nuclear magnetic resonance parameters and spin-spin couplings in platinum complexes.
Assessment of DFT functionals for chiroptical properties of Fe(acac) 3 adduct: a study of M(acac) 3 (M = Fe and Co) stereoisomers.
2026 · cited by 0
Finds that relativistic effects are essential for accurately modeling chiroptical properties, particularly for transitions involving metal d-orbitals in transition metal complexes.