A G2(+) level investigation of the gas-phase non-ldentity S(N)2 reactions of halides with halodimethylamine
Ren, Y; Zhu, HJ
2004-05-01
发表期刊JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
ISSN1044-0305
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
DOI10.1016/j.jasms.2003.11.017
收录类别SCI
语种英语
WOS研究方向Chemistry ; Spectroscopy
WOS类目Chemistry, Analytical ; Chemistry, Physical ; Spectroscopy
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
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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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