Complexes of alkali metal cations with trifluoromethyl: A computational investigation on the structure and stability of M+-(CF3) (M=Li, Na, K) isomers

The stationary points characterizing the potential energy profiles of the complex process of the M+ (M=Li, Na, K) and CF3 were investigated by B3LYP in conjunction with the 6-311+G(2d,2p) basis set. The optimized geometries, chemical bonding and NBO analysis indicate that the complexes of M+ (M=Li, Na, K) and CF3 exist as ion-dipole molecules. The calculated affinity energies of the most stable isomer of Li+, Na+, and K+ complexes exceed 10.1 kJ/mol, and these values suggest that the M+-CF3 (M=Li, Na, K) complexes could be observed as stable species in gas phase, which supports Fujii's proposal that Li+ ion attachment mass spectrometry can serve as a conceivable technique to detect and quantify the emissions of the perfluorocarbons.