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Complexes of alkali metal cations with trifluoromethyl: A computational investigation on the structure and stability of M+-(CF3) (M = Li, Na, K) isomers
Liang, J; Li, HY; Liu, Y; Cheng, S
关键词Gas-phase Chemistry Trifluoromethyl Alkali Metal Ion Ion Attachment Mass Spectrometry
刊名JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2005-07-11
DOI10.1016/j.theochem.2005.03.031
725期:1-3页:151-155
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]MICROWAVE-DISCHARGE ; GAS-PHASE ; NUMERICAL-INTEGRATION ; ATOMIC PROPERTIES ; PRODUCTS ; SPECTRA ; PLASMA ; THERMOCHEMISTRY ; MOLECULES ; RADICALS
英文摘要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.
语种英语
WOS记录号WOS:000230979600023
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139688
专题中国科学院大连化学物理研究所
作者单位1.Anhui Normal Univ, Dept Phys, Wuhu Teachers Coll, Wuhu 241008, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Hefei 230031, Peoples R China
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GB/T 7714
Liang, J,Li, HY,Liu, Y,et al. Complexes of alkali metal cations with trifluoromethyl: A computational investigation on the structure and stability of M+-(CF3) (M = Li, Na, K) isomers[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,725(1-3):151-155.
APA Liang, J,Li, HY,Liu, Y,&Cheng, S.(2005).Complexes of alkali metal cations with trifluoromethyl: A computational investigation on the structure and stability of M+-(CF3) (M = Li, Na, K) isomers.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,725(1-3),151-155.
MLA Liang, J,et al."Complexes of alkali metal cations with trifluoromethyl: A computational investigation on the structure and stability of M+-(CF3) (M = Li, Na, K) isomers".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 725.1-3(2005):151-155.
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