中国科学院昆明植物研究所机构知识库
Advanced  
KIB OpenIR  > 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
题名: A theoretical study of the ion pair S(N)2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism
作者: Zhu, HJ; Ren, Y; Ren, J
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
关键词: cyanate and isocyanate ; ion pair S(N)2 reaction ; ab initio ; inversion and retention mechanism
英文摘要: 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.
出版日期: 2004-10-25
卷号: 686, 期号:1-3, 页码:65-70
语种: 英语
收录类别: SCI
学科分类: Chemistry, Physical
ISSN号: 0166-1280
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.kib.ac.cn/handle/151853/15446
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

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
2012101805.pdf(216KB)----开放获取--View Download

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

Recommended Citation:
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,JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2004,686(1-3):65-70
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[Zhu, HJ]'s Articles
[Ren, Y]'s Articles
[Ren, J]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[Zhu, HJ]‘s Articles
[Ren, Y]‘s Articles
[Ren, J]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: 2012101805.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Copyright © 2007-2017  中国科学院昆明植物研究所 - Feedback
Powered by CSpace