Asymmetric Transfer Hydrogenation with a Bifunctional Iron(II) Hydride: Experiment Meets Computation
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https://figshare.com/articles/dataset/Asymmetric_Transfer_Hydrogenation_with_a_Bifunctional_Iron_II_Hydride_Experiment_Meets_Computation/7646828
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资源简介：
Hydride cis-β-[FeH(CNCEt3)(1)]BF4 (5) (1 is a chiral
N2P2 macrocycle) is the catalytically active
species in the asymmetric transfer hydrogenation of ketones formed
upon reaction of [Fe(CNCEt3)2(1)](BF4)2 (3) with base. Stoichiometric
reactions show that hydride 5 is formed by H-elimination
from the 2-propoxo complex [Fe(OiPr)(CNCEt3)(1)]BF4 (8a) and inserts
the CO bond of acetophenone to give the diastereoisomeric
alcoholato complexes [Fe(OCH(Me)Ph)(CNCEt3)(1)]BF4 (10R and 10S). Complexes 5, 8a, and 10 were characterized
by NMR spectroscopy, and their structures were calculated by DFT.
The DFT study supports a bifunctional mechanism with the alkoxo complexes 8a and 10 as resting species. The stereochemical
model reproduces the high enantioselectivity with acetophenone, which
results from the combination of the rigid macrocyclic scaffold with
the bulky, yet conformationally flexible isonitrile.
创建时间：
2019-01-29
