A G2(+) level investigation of the gas-phase non-ldentity S(N)2 reactions of halides with halodimethylamine | |
Ren, Y; Zhu, HJ | |
通讯作者 | Ren, Y (reprint author), Sichuan Univ, Fac Chem, POB 73, Chengdu 610064, Peoples R China. yiren57@hotmail.com |
2004-05-01 | |
发表期刊 | JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
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ISSN | 1044-0305 |
卷号 | 15期号:5页码:673-680 |
摘要 | The gas-phase non-identity S(N)2 reactions on nitrogen Y- + NMe2X --> NMe2Y + X- (Y, X = F, Cl, Br, and I) were evaluated at the G2(+) level. The reactions are exothermic only when the nucleophile is the lighter halide. The complexation enthalpies for complexes Y- ... Me2NX are found to correlate with electronegativity of X. Both central and overall barriers can be interpreted with the aid of Marcus equation. Kinetic and thermodynamic investigations predict that the nucleophilicity of X- decreases in the order: F- > Cl- > Br- > I- and the leaving-group ability increases in the order: F < Cl < Br < I. (C) 2004 American Society for Mass Spectrometry. |
关键词 | Neutral Nitrogen Nucleophilic-substitution Intrinsic Barriers Methyl Halides Sn2 Displacement Carcinogens Anions Oxygen Model |
学科领域 | Chemistry, Analytical ; Chemistry, Physical ; Spectroscopy |
DOI | 10.1016/j.jasms.2003.11.017 |
收录类别 | SCI |
语种 | 英语 |
WOS记录号 | WOS:000221340800006 |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.kib.ac.cn/handle/151853/15450 |
专题 | 植物化学与西部植物资源持续利用国家重点实验室 |
作者单位 | 1.Sichuan Univ, Fac Chem, Chengdu 610064, Peoples R China 2.CAS, State Key Lab Phytochem & Plant Resources W China, Kunming, Peoples R China |
推荐引用方式 GB/T 7714 | Ren, Y,Zhu, HJ. A G2(+) level investigation of the gas-phase non-ldentity S(N)2 reactions of halides with halodimethylamine[J]. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,2004,15(5):673-680. |
APA | Ren, Y,&Zhu, HJ.(2004).A G2(+) level investigation of the gas-phase non-ldentity S(N)2 reactions of halides with halodimethylamine.JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,15(5),673-680. |
MLA | Ren, Y,et al."A G2(+) level investigation of the gas-phase non-ldentity S(N)2 reactions of halides with halodimethylamine".JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY 15.5(2004):673-680. |
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