A theoretical study of the ion pair S(N)2 reaction between lithium isocyanates with methyl fluoride with inversion and retention mechanism
文献类型：期刊论文
| 作者 | Zhu, HJ; Ren, Y; Ren, J |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2004-10-25 |
| 卷号 | 686期号:1-3页码:65-70 |
| 关键词 | cyanate and isocyanate ion pair S(N)2 reaction ab initio inversion and retention mechanism |
| ISSN号 | 0166-1280 |
| 通讯作者 | Ren, Y (reprint author), Sichuan Univ, Fac Chem, Coll Chem, POB 73, Chengdu 610064, Peoples R China. yiren57@hotmail.com |
| 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. |
| 学科主题 | Chemistry, Physical |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | TRANSITION-STATE STRUCTURE ; NUCLEOPHILIC-SUBSTITUTION REACTIONS ; HALIDE ; CONFIGURATION ; SOLVENT ; ANIONS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000225145100010 |
| 公开日期 | 2012-10-12 |
| 源URL | [http://ir.kib.ac.cn:8080/handle/151853/15446]  |
| 专题 | 昆明植物研究所_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. |
入库方式： OAI收割
来源：昆明植物研究所
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