(CCC)Fe-Mes(L) 配合物中的γ-超共轭相互作用。

γ-Agostic interactions in (CCC)Fe-Mes(L) complexes.

作者信息

Najera Daniel C, Peñas-Defrutos Marconi N, García-Melchor Max, Fout Alison R

机构信息

School of Chemical Sciences, University of Illinois at Urbana-Champaign, 600 S. Mathews Ave., Urbana, Illinois 61801, USA.

School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin, College Green, Dublin 2, Ireland.

出版信息

Chem Commun (Camb). 2022 Aug 25;58(69):9626-9629. doi: 10.1039/d2cc03260k.

DOI:10.1039/d2cc03260k

PMID:35959650

Abstract

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)FeMes(L)] complexes influences the strength of the agostic interaction and is manifested in the upfield shift of the H 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.

摘要

在一系列带有双（NHC）钳形CCC配体的铁化合物中，在结合的均三甲苯基基团中观察到了agostic相互作用。[(CCC)FeMes(L)]配合物上的L型配体影响agostic相互作用的强度，并表现为均三甲苯基甲基共振的¹H NMR共振的高场位移。通过密度泛函理论计算进一步研究了相互作用的性质，从而能够合理解释一些意外趋势，并证明是一种强大的预测工具。