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题名: Theoretical investigation of ion pair S(N)2 reactions of alkali isothiocyanates with alkyl halides. Part 1. Reaction of lithium isothiocyanate and methyl fluoride with inversion mechanism
作者: Zhu, HJ ; Ren, Y ; Ren, J ; Chu, SY
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
关键词: ab initio ; inversion mechanism ; isothiocyanate ; reaction pathway ; S(N)2 ; thiocyanate ; TRANSITION-STATE STRUCTURE ; NUCLEOPHILIC-SUBSTITUTION REACTIONS ; RETENTION MECHANISMS ; CONFIGURATION
英文摘要: The gas-phase ionic S(N)2 reactions NCS- + CH3F and ion pair S(N)2 reaction LiNCS + CH3F with inversion mechanism were investigated at the level of MP2(full)/6-311+G**//HF/6-311+G**. Both of them involve the reactants complex, inversion transition state, and products complex. There are two possible reaction pathways in the ionic S(N)2 reaction but four reaction pathways in the ion pair S(N)2 reaction. Our results indicate that the introduction of lithium significantly lower the reaction barrier and make the ion pair displacement reaction more facile. For both ionic and ion pair reaction, methyl thiocyanate is predicted to be the major product, but the latter is more selective. More-stable methyl isothiocyanate can be prepared by thermal rearrangement of methyl thiocyanate. The theoretical predictions are consistent with the known experimental results. (C) 2004 Wiley Periodicals, Inc.
出版日期: 2005
卷号: 101, 期号:1, 页码:104-112
语种: 英语
ISSN号: 0020-7608
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/15442
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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Recommended Citation:
Zhu, HJ; Ren, Y; Ren, J; Chu, SY.Theoretical investigation of ion pair S(N)2 reactions of alkali isothiocyanates with alkyl halides. Part 1. Reaction of lithium isothiocyanate and methyl fluoride with inversion mechanism,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2005,101(1):104-112
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