Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma, Baleares (Spain).
Angew Chem Int Ed Engl. 2015 Jun 15;54(25):7340-3. doi: 10.1002/anie.201502571. Epub 2015 May 7.
We report evidence of the favorable noncovalent interaction between a covalently bonded atom of Group 18 (known as noble gases or aerogens) and a negative site, for example, a lone pair of a Lewis base or an anion. It involves a region of positive electrostatic potential (σ-hole), therefore it is a totally new and unexplored σ-hole-based interaction, namely aerogen bonding. We demonstrate for the first time the existence of σ-hole regions in aerogen derivatives by means of high-level ab initio calculations. In addition, several crystal structures retrieved from the Cambridge Structural Database (CSD) give reliability to the calculations. Energetically, aerogen bonds are comparable to hydrogen bonds and other σ-hole-based interactions but less directional. They are expected to be important in xenon chemistry.
我们报告了一个证据，证明第 18 族（即稀有气体或气体元素）共价键合原子与负位点（例如路易斯碱的孤对或阴离子）之间存在有利的非共价相互作用。它涉及正静电势（σ-空穴）区域，因此这是一种全新且未被探索的基于σ-空穴的相互作用，即气体键合。我们首次通过高级 ab initio 计算证明了气体衍生物中σ-空穴区域的存在。此外，从剑桥结构数据库（CSD）中检索到的几个晶体结构为计算提供了可靠性。在能量上，气体键与氢键和其他基于σ-空穴的相互作用相当，但方向性较弱。预计它们在氙气化学中很重要。
