ArticleJournal of molecular modeling2026
Spin-state bifurcation between hydrogenation and oxygen activation in [Fe(Cp)(CO)₂]: a DFT study toward a spin-aware molecular d-manifold descriptor.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextSpin-state effects can reshape the thermodynamic accessibility of molecular iron intermediates, but their incorporation into descriptor-based catalyst models remains challenging because molecular complexes exhibit discrete, spin-dependent orbital manifolds rather than continuous d-bands. Here, [Fe(Cp)(CO)₂] is examined by DFT as a spin-state-dependent thermodynamic network connecting H₂-derived and O₂-derived basins. The calculations show that CO dissociation exposes a strongly quartet-compatible FeCp(CO) fragment, whereas the σ-H₂ basin is consistently doublet-favored. O₂-derived η
methodsGeometry optimizations and harmonic frequency calculations were performed primarily at the unrestricted ωB97X-D/def2-TZVP level using Q-Chem. Gibbs energies were reconstructed from the Q-Chem thermochemical output and used only for stoichiometry-normalized thermodynamic pathway mapping. Functional sensitivity was evaluated by PBE0-D3(BJ), TPSSh-D3(BJ), and B3LYP-D3(BJ) single-point calculations for FeCp(CO), σ-H₂, η
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