| Li+粘贴CHnCl3-nO2和CFnCl3-nO2( n = 1~3 )自由基：Li+–CHnCl3-nO2和 Li+–CFnCl3-nO2的结构与性质的研究 |
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| 引用本文： | 程爽,李海洋,刘颖. Li+粘贴CHnCl3-nO2和CFnCl3-nO2( n = 1~3 )自由基：Li+–CHnCl3-nO2和 Li+–CFnCl3-nO2的结构与性质的研究[J]. 中国化学, 2006, 24(7): 849-854. DOI: 10.1002/cjoc.200690162 |
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| 作者姓名： | 程爽 李海洋 刘颖 |
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| 作者单位： | Key Laboratory of Environmental Optics and Technology Anhui Institute of Optics and Fine Mechanics，Chinese Academy of Sciences，Hefei，Anhui 230031，China，Key Laboratory of Environmental Optics and Technology，Anhui Institute of Optics and Fine Mechanics，Chinese Academy of Sciences，Hefei，Anhui 230031，China ~bDalian Institute of Chemical Physics，Chinese Academy of Sciences，Dalian，Liaoning 116023，China，Dalian Institute of Chemical Physics，Chinese Academy of Sciences，Dalian，Liaoning 116023，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China，the Center for Computational Science,Hefei Institutes of Physical Science(No.0330405002). |
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| 摘 要： | The structures and stabilities of these still experimentally unknown CH_nCl_(3-n)O_(2-)Li~ and CF_nCl_(3-n)O_(2-)Li~ ionshave been theoretically investigated by ab initio molecular orbital theory and density functional theory(DFT)inconjunction 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 optimizedgeometries,chemical bonding and NBO analysis indicate that these complexes of CH_nCl_(3-n)O_(2-)Li~ and CF_nCl_(3-n)O_(2-)Li~ exist as ion-dipole molecules.The calculated affinity energies of these species exceed 41.9 kJ/mol,which arelarge enough to suggest the possibility that these title complexes could be detected as stable species in gas phase byLi~ ion attachment mass spectrometry.
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| 关 键 词： | 氯甲基 氯氟甲烷甲基过氧化氢 质谱分析 锂离子 |
| 收稿时间： | 2005-11-25 |
| 修稿时间： | 2005-11-252006-03-31 |
Li~+ Ion Attachment to Chloromethyl and Chlorofluoromethyl Peroxyl Radicals:Structures and Properties of CH_nCl_(3-n)O_2-Li~+ and CF_nCl_(3-n)O_2-Li~+ (n=0-3) Complexes |
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| CHENG, Shuang LI, Hai-Yang LIU, Ying. Li~+ Ion Attachment to Chloromethyl and Chlorofluoromethyl Peroxyl Radicals:Structures and Properties of CH_nCl_(3-n)O_2-Li~+ and CF_nCl_(3-n)O_2-Li~+ (n=0-3) Complexes[J]. Chinese Journal of Chemistry, 2006, 24(7): 849-854. DOI: 10.1002/cjoc.200690162 |
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| Authors: | CHENG Shuang LI Hai-Yang LIU Ying |
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| Affiliation: | 1 Key Laboratory of Environmental Optics and Technology, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui 230031, China ;2 Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, Liaoning 116023, China |
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| Abstract: | The structures and stabilities of these still experimentally unknown CH_nCl_(3-n)O_(2-)Li~ and CF_nCl_(3-n)O_(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 CH_nCl_(3-n)O_(2-)Li~ and CF_nCl_(3-n)O_(2-) Li~ 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 title complexes could be detected as stable species in gas phase by Li~ ion attachment mass spectrometry. |
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| Keywords: | chloromethyl chlorofluoromethyl peroxyl ion attachment mass spectrometry |
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