Identity of the Silyl Ligand in an Iron Silyl Complex Influences Olefin Hydrogenation: An Experimental and Computational Study.

ABSTRACT: In this study, we explore the selective synthesis of iron silyl complexes using the reaction of an iron mesityl complex (^MesCCC)FeMes(Py) with various hydrosilanes. These resulting iron silyl complexes, (^MesCCC)Fe(SiH₂Ph)(Py)(N₂), (^MesCCC)Fe(SiMe₂Ph)(Py)(N₂), and (^MesCCC)Fe[SiMe(OSiMe₃)₂](Py)(N₂), serve as effective precatalysts for olefin hydrogenation. The key to their efficiency in catalysis lies in the specific nature of the silyl ligand attached to the iron center. Experimental observations, supported by density functional theory (DFT) simulations, reveal that the catalytic performance correlates with the relative stability of dihydrogen and hydride species associat

SUBMITTER: Najera DC 

PROVIDER: S-EPMC11423403 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature