A theoretical study of the ion pair S(N)2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism

doi:10.1016/j.theochem.2004.08.020

	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
通讯作者	Ren, Y (reprint author), Sichuan Univ, Fac Chem, Coll Chem, POB 73, Chengdu 610064, Peoples R China. yiren57@hotmail.com
	2004-10-25
发表期刊	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN	0166-1280
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
DOI	10.1016/j.theochem.2004.08.020
收录类别	SCI
语种	英语
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
推荐引用方式 GB/T 7714	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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