Dual binding mode of s-triazine to anions and cations |
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Authors: | Garau Carolina Quiñonero David Frontera Antonio Ballester Pablo Costa Antoni Deyà Pere M |
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Institution: | Departament de Química, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca, Spain. |
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Abstract: | 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] |
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