title: Anion-pi interactions in cyanuric acids: a combined crystallographic and computational study.
abstract: Several structures of pi complexes of isocyanuric acid and of several thio derivatives with anions have been computed by using high level ab initio calculations. The nature of the complexes has been studied by means of the method of molecular interaction potential with polarization (MIPp) and Bader's theory of atoms-in-molecules. These molecules form favorable complexes with anions and can be used as binding units for building receptors for the molecular recognition of anions. In several cases, the anion-pi interaction has been demonstrated experimentally by means of X-ray crystallography.
authors.affiliation: Department of Chemistry, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. toni.frontera@uib.es
authors.forename: Antonio
authors.initials: A
authors.lastname: Frontera
authors.forename: Franciszek
authors.initials: F
authors.lastname: Saczewski
authors.forename: Maria
authors.initials: M
authors.lastname: Gdaniec
authors.forename: Ewa
authors.initials: E
authors.lastname: Dziemidowicz-Borys
authors.forename: Aleksandra
authors.initials: A
authors.lastname: Kurland
authors.forename: Pere M
authors.initials: PM
authors.lastname: Deyà
authors.forename: David
authors.initials: D
authors.lastname: Quiñonero
authors.forename: Carolina
authors.initials: C
authors.lastname: Garau
mesh_terms: D000838:Anions / Q000737:chemistry; D003198:Computer Simulation; D003461:Crystallography; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D015394:Molecular Structure; D013237:Stereoisomerism; D013457:Sulfur Compounds / Q000737:chemistry; D014227:Triazines / Q000737:chemistry*
chemical_list: D000838:Anions; D013457:Sulfur Compounds; D014227:Triazines; C509473:isocyanuric acid; C004632:cyanuric acid