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γ-Agostic interactions in (MesCCC)Fe–Mes(L) complexes
Chemical Communications ( IF 4.3 ) Pub Date : 2022-08-12 , DOI: 10.1039/d2cc03260k
Daniel C Najera 1 , Marconi N Peñas-Defrutos 2, 3 , Max García-Melchor 2 , Alison R Fout 1
Affiliation  

Agostic interactions were observed in the bound mesityl group in a series of iron compounds bearing a bis(NHC) pincer CCC ligand. The L-type ligand on [(CCC)FeIIMes(L)] complexes influences the strength of the agostic interaction and is manifested in the upfield shift of the 1H NMR resonance for the mesityl methyl resonances. The nature of the interaction was further investigated by density functional theory calculations, allowing rationalization of some unexpected trends and proving to be a powerful predictive tool.

中文翻译:

(MesCCC)Fe-Mes(L) 配合物中的 γ-Agostic 相互作用

在一系列带有双 (NHC) 钳形 CCC 配体的铁化合物中,在结合的异丙叉丙酮基团中观察到 Agotic 相互作用。[(CCC)Fe II Mes(L)] 配合物上的 L 型配体会影响相互作用的强度,并表现在1 H NMR 共振对均三甲基共振的高场位移中。通过密度泛函理论计算进一步研究了相互作用的性质,使一些意想不到的趋势合理化,并被证明是一种强大的预测工具。
更新日期:2022-08-12
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