Understanding the C−F Bond Activation Mediated by Frustrated Lewis Pairs: Crucial Role of Non‐covalent Interactions,Chemistry - A European Journal

当前位置： X-MOL 学术 › Chem. Eur. J. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Understanding the C−F Bond Activation Mediated by Frustrated Lewis Pairs: Crucial Role of Non‐covalent Interactions
Chemistry - A European Journal ( IF 3.9 ) Pub Date : 2020-11-24 , DOI: 10.1002/chem.202004733
Jorge Juan Cabrera‐Trujillo ₁ , Israel Fernández ₁

Affiliation

The activation of a single C−F bond in di‐ and trifluoromethyl groups by frustrated Lewis pairs (FLPs) has been computationally explored by means of Density Functional Theory calculations. It is found that in this activation reaction the FLP partners exhibit a peculiar cooperative action, which is markedly different from related FLP‐mediated processes, and where non‐covalent interactions established between the Lewis base and the substrate play a decisive role. In addition, the process proceeds through the intermediacy of a hypervalent species featuring a pentacoordinate carbon atom, which is rare in the chemistry of FLPs. The physical factors controlling this process as well as the bonding situation of these hypervalent intermediates have been quantitatively analyzed in detail by using state‐of‐the‐art computational methods to not only rationalize the mechanism of the transformation but also to guide experimentalists towards the realization of these so far elusive hypervalent systems.

中文翻译：

理解沮丧的路易斯对介导的CF键活化：非共价相互作用的关键作用

沮丧的刘易斯对（FLP）激活了二氟和三氟甲基中单个C-F键的活化，已通过密度泛函理论计算进行了探索。发现在该活化反应中，FLP伙伴表现出独特的协同作用，这与相关的FLP介导的过程明显不同，并且路易斯碱和底物之间建立的非共价相互作用起决定性作用。另外，该过程通过具有五配位碳原子的高价物质的中间进行，这在FLP的化学反应中是罕见的。

更新日期：2020-11-24

点击分享查看原文

点击收藏

阅读更多本刊最新论文