Najera Daniel C, Peñas-Defrutos Marconi N, García-Melchor Max, Fout Alison R
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.
Chem Commun (Camb). 2022 Aug 25;58(69):9626-9629. doi: 10.1039/d2cc03260k.
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.
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。
