Title of article
MP2 study of anion–π complexes of trifluoro-s-triazine with tetrahedral and octahedral anions
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 ,
Issue Information
روزنامه با شماره پیاپی سال 2007
Pages
5
From page
104
To page
108
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’.
Journal title
Chemical Physics Letters
Serial Year
2007
Journal title
Chemical Physics Letters
Record number
1921574
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