期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 725, 期 1-3, 页码 151-155出版社
ELSEVIER
DOI: 10.1016/j.theochem.2005.03.031
关键词
gas-phase chemistry; trifluoromethyl; alkali metal ion; ion attachment mass spectrometry
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/mod, 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. (c) 2005 Elsevier B.V. All rights reserved.
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