期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 54, 期 25, 页码 7340-7343出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201502571
关键词
ab initio calculations; aerogens; noncovalent interactions; supramolecular chemistry; xenon
资金
- MINECO of Spain (CONSOLIDER-Ingenio project) [CSD2010-0065 FEDER]
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 (s-hole), therefore it is a totally new and unexplored s-hole-based interaction, namely aerogen bonding. We demonstrate for the first time the existence of s-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 s-hole-based interactions but less directional. They are expected to be important in xenon chemistry.
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