Anion-pi interactions in cyanuric acids: a combined crystallographic and computational study.
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.
Frontera
Antonio
A
Department of Chemistry, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain. toni.frontera@uib.es
Saczewski
Franciszek
F
Gdaniec
Maria
M
Dziemidowicz-Borys
Ewa
E
Kurland
Aleksandra
A
Deyà
Pere M
PM
Quiñonero
David
D
Garau
Carolina
C
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*
D000838:Anions; D013457:Sulfur Compounds; D014227:Triazines; C509473:isocyanuric acid; C004632:cyanuric acid