Dual binding mode of s-triazine to anions and cations.
Ab initio calculations were performed on complexes between cations and s-triazine, which has a small and positive quadrupole moment. Minimum energy pi-complexes were found between s-triazine and cations. Minimum pi-complexes with anions were previously reported. This ability of s-triazine to form stable complexes with either anions or cations is studied using several theoretical methods. A likely explanation of this duality is the stabilization obtained from the ion-induced polarization. [structure: see text]
Garau
Carolina
C
Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca, Spain.
Quiñonero
David
D
Frontera
Antonio
A
Ballester
Pablo
P
Costa
Antoni
A
Deyà
Pere M
PM