Complexes of alkali metal cations with trifluoromethyl: A computational investigation on the structure and stability of M+-(CF3) (M = Li, Na, K) isomers
文献类型：期刊论文
| 作者 | Liang, J; Li, HY; Liu, Y; Cheng, S |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2005-07-11 |
| 卷号 | 725期号:1-3页码:151-155 |
| 关键词 | gas-phase chemistry trifluoromethyl alkali metal ion ion attachment mass spectrometry |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000230979600023 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139688]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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