title: Aerogen Bonding Interaction: A New Supramolecular Force?
abstract: 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.
authors.affiliation: Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma, Baleares (Spain).
authors.forename: Antonio
authors.initials: A
authors.lastname: Bauzá
authors.affiliation: Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma, Baleares (Spain). toni.frontera@uib.es.
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
mesh_terms: D000838:Anions / Q000737:chemistry; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D005741:Noble Gases / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry; D055672:Static Electricity; D013816:Thermodynamics; D014978:Xenon / Q000737:chemistry
chemical_list: D000838:Anions; D005741:Noble Gases; D010087:Oxides; D014978:Xenon
keywords: ab initio calculations; aerogens; noncovalent interactions; supramolecular chemistry; xenon