DFT Benchmarking for [Fe^II]‑(Alkyl/Alkylidene/Acetylide) Complexes.

ABSTRACT: Given the growing significance of earth-abundant organometallic catalysis, especially with iron, this study provides a comprehensive evaluation of the most effective exchange-correlation functionals (XCFs) for accurately reproducing the experimental geometry, ground spin-state, and reactivity of organometallic Fe^II complexes bearing alkyl, alkylidene, or acetylide ligands. We optimized these complexes in various spin-states using twelve different XCFs and compared the results with experimental data. Subsequently, we analyzed the optimized geometries of the most stable spin-states against the experimental structures. Finally, we evaluated the ability of the XCFs to replicate the experimental stereoselectivity of the cyclopropanation reaction. Our results indicate that among the f

SUBMITTER: da Silva LS 

PROVIDER: S-EPMC12750231 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature