MP2 study of anion-pi complexes of trifluoro-s-triazine with tetrahedral and octahedral anions

Garau C; Quinonero D; Frontera A; Escudero D; Ballester P; Costa A; Deya PM

Chemical Physics Letters, Vol.438, No.1-3, 104-108, 2007

DOI10.1016/j.cplett.2007.02.047 Export Citation

MP2 study of anion-pi complexes of trifluoro-s-triazine with tetrahedral and octahedral anions

Garau C, Quinonero D, Frontera A, Escudero D, Ballester P, Costa A, Deya PM

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'. (c) 2007 Elsevier B.V. All rights reserved.