Relativistic effects significantly alter the behavior of d-electrons in organometallic complexes
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.
The retrieved literature consistently supports the claim that relativistic effects significantly impact the behavior and properties of d-electrons in heavy element and transition metal systems. Papers [0], [6], [7], and [10] explicitly demonstrate through computational and spectroscopic studies that incorporating relativistic treatments (such as spin-orbit coupling and DKH Hamiltonians) is crucial for accurately predicting magnetic properties, NMR parameters, and chiroptical transitions associated with metal d-orbitals in organometallic and transition metal complexes.
Frank Neese. Metal and ligand hyperfine couplings in transition metal complexes: The effect of spin–orbit coupling as studied by coupled perturbed Kohn–Sham theory. 2003. https://doi.org/10.1063/1.1540619
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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Holmes ST, Xu Y, Philips AB, Termos S, Kimball JJ, Autschbach J, Schurko RW. <sup>99</sup>Ru Solid-State Nuclear Magnetic Resonance Spectroscopy of Organometallic Compounds: Linking Nuclear Magnetic Resonance Parameters with Metal-Ligand Bonding.. 2025. https://doi.org/10.1021/jacs.5c04759
Utilizes relativistic density functional theory calculations of NMR tensors to elucidate Ru-ligand bonding and electronic structures in organometallic compounds.
Patrick R. Batista, L. Ducati, J. Autschbach. 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. https://doi.org/10.1063/5.0196853
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.
Morgon NH. Assessment of DFT functionals for chiroptical properties of Fe(acac) 3 adduct: a study of M(acac) 3 (M = Fe and Co) stereoisomers.. 2026. https://doi.org/10.1007/s00894-026-06767-8
Finds that relativistic effects are essential for accurately modeling chiroptical properties, particularly for transitions involving metal d-orbitals in transition metal complexes.
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