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题名: A G2(+) level investigation of the gas-phase non-ldentity S(N)2 reactions of halides with halodimethylamine
作者: Ren, Y; Zhu, HJ
刊名: JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
关键词: NEUTRAL NITROGEN ; NUCLEOPHILIC-SUBSTITUTION ; INTRINSIC BARRIERS ; METHYL HALIDES ; SN2 ; DISPLACEMENT ; CARCINOGENS ; ANIONS ; OXYGEN ; MODEL
英文摘要: 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.
出版日期: 2004-05-01
卷号: 15, 期号:5, 页码:673-680
DOI标识: 10.1016/j.jasms.2003.11.017
语种: 英语
ISSN号: 1044-0305
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内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/15450
Appears in Collections:植物化学与西部植物资源持续利用国家重点实验室_期刊论文

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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

Recommended Citation:
Ren, Y; Zhu, HJ.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,2004,15(5):673-680
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