Author/Authors :
Garau، نويسنده , , Carolina and Quiٌonero، نويسنده , , David and Frontera، نويسنده , , Antonio and Escudero، نويسنده , , Daniel and Ballester، نويسنده , , Pablo B. Costa، نويسنده , , Antonio and Deyà، نويسنده , , Pere M.، نويسنده ,
Abstract :
Several complexes of trifluoro-s-triazine (TFZ) with [BH4]−, [BF4]− and [PF6]− anions have been optimized at the MP2/6-31++G∗∗ level of theory. The geometrical features of the complexes have been compared with experimental data retrieved from the Cambridge Structural Database. The complexes are energetically favorable and the interaction has been characterized by means of the Bader’s theory of ‘atoms-in-molecules’.
