A G2(+) level investigation of the gas-phase non-ldentity S(N)2 reactions of halides with halodimethylamine

doi:10.1016/j.jasms.2003.11.017

	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
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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