A theoretical study of the ion pair S(N)2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism
Zhu, HJ; Ren, Y; Ren, J
2004-10-25
发表期刊JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
卷号686期号:1-3页码:65-70
摘要This paper is devoted to a detailed theoretical study of an ion pair S(N)2 reaction LiNCO + CH3F in the gas phase and in solution at the level of MP2(full)/6-31 + G**//HF/6-31 +G**. Two possible reaction mechanisms, inversion and retention, are discussed. There are eight possible reaction pathways. The inversion mechanism is more favorable no matter in the gas phase or in solution based on analyses of the transition structures. Methyl isocyanate should form preferentially in the gas phase and more stable methyl cyanate is the main product in solution. The retardation of the reaction in solvents was attributed to the difference in solvation in the separated reactants and in the transition state. (C) 2004 Elsevier B.V. All rights reserved.
关键词Cyanate And isoCyanate Ion Pair s(n)2 reactIon Ab Initio Inversion And Retention Mechanism
学科领域Chemistry, Physical
DOI10.1016/j.theochem.2004.08.020
收录类别SCI
语种英语
WOS研究方向Chemistry
WOS类目Chemistry, Physical
WOS记录号WOS:000225145100010
引用统计
文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/15446
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, Coll Chem, Chengdu 610064, Peoples R China
2.CAS, State Key Lab Phytochem & Plant Resources W China, Kunming 650200, Peoples R China
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Zhu, HJ,Ren, Y,Ren, J. A theoretical study of the ion pair S(N)2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,686(1-3):65-70.
APA Zhu, HJ,Ren, Y,&Ren, J.(2004).A theoretical study of the ion pair S(N)2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,686(1-3),65-70.
MLA Zhu, HJ,et al."A theoretical study of the ion pair S(N)2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 686.1-3(2004):65-70.
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