Gas-phase chemistry of nitrogen trifluoride NF3: structure and stability of its M–NF3 (M=H, Li, Na, K) complexes |
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Authors: | Kemei Pei Jun Liang Haiyang Li |
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Institution: | a Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences P.O. Box 1125, Hefei 230031, China b Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China |
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Abstract: | The stationary points characterizing the potential energy profiles of the complex processes of the M+(M=H, Li, Na, K) and NF3 were investigated by QCISD and B3LYP in conjunction with the 6-311+G(2d,2p) basis set. The optimized geometries and NBO analysis indicate that the complexes of M+(M=Li, Na, K) and NF3 exist as ion-dipole molecules. But for H+ complexes, there are two stable isomers NF3H+ and NF2+–HF. The interaction distances of isomers follow the sequence H+< Li+< Na+< K+. The calculated affinity energies of the most stable isomers of H+, Li+, Na+, and K+ complexes exceed 20.1 kJ/mol, and these values suggest that the M+–NF3 (M=H, 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 quantify the emissions of the NF3. |
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Keywords: | Gas-phase chemistry Nitrogen trifluoride Complex Ion attachment mass spectrometry |
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