Li+ ion attachment to chloromethyl and chlorofluoromethyl peroxyl radicals: Structures and properties of CHnCl3-nO2-Li+ and CFnCl3-nO2-Li+ (n=0-3) complexes
文献类型：期刊论文
| 作者 | Cheng Shuang; Li Hai-Yang; Liu Ying |
| 刊名 | chinese journal of chemistry
 |
| 出版日期 | 2006-07-01 |
| 卷号 | 24期号:7页码:849-854 |
| 关键词 | chloromethyl chlorofluoromethyl peroxyl ion attachment mass spectrometry |
| 英文摘要 | the structures and stabilities of these still experimentally unknown chncl3-o-n(2)-li+ and cfncl3-o-n(2)-li+ ions have been theoretically investigated by ab initio molecular orbital theory and density functional theory (dft) in conjunction with the 6-311g(d,p), 6-311+g(d,p), 6-311+g(2d,p) and 6-311+g(2df,2p) basis sets. the optimized geometries, chemical bonding and nbo analysis indicate that these complexes of chncl3-no2-li+ and cfncl3-no2li+ exist as ion-dipole molecules. the calculated affinity energies of these species exceed 41.9 kj/mol, which are large enough to suggest the possibility that these tide complexes could be detected as stable species in gas phase by li+ ion attachment mass spectrometry. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | gas-phase ; mass-spectrometry ; ab-initio ; cation interactions ; stability ; na |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000239053100004 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140145]  |
| 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.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Anhui, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng Shuang,Li Hai-Yang,Liu Ying. Li+ ion attachment to chloromethyl and chlorofluoromethyl peroxyl radicals: Structures and properties of CHnCl3-nO2-Li+ and CFnCl3-nO2-Li+ (n=0-3) complexes[J]. chinese journal of chemistry,2006,24(7):849-854. |
| APA | Cheng Shuang,Li Hai-Yang,&Liu Ying.(2006).Li+ ion attachment to chloromethyl and chlorofluoromethyl peroxyl radicals: Structures and properties of CHnCl3-nO2-Li+ and CFnCl3-nO2-Li+ (n=0-3) complexes.chinese journal of chemistry,24(7),849-854. |
| MLA | Cheng Shuang,et al."Li+ ion attachment to chloromethyl and chlorofluoromethyl peroxyl radicals: Structures and properties of CHnCl3-nO2-Li+ and CFnCl3-nO2-Li+ (n=0-3) complexes".chinese journal of chemistry 24.7(2006):849-854. |
入库方式： OAI收割
来源：大连化学物理研究所
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