Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide
文献类型：期刊论文
| 作者 | Li, J; Han, KL; He, GZ |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2005-01-14 |
| 卷号 | 713期号:1-3页码:51-57 |
| 关键词 | Strecker reaction DFI B3LYP MP2 formamide formamidic acid |
| 产权排序 | 1;1 |
| 通讯作者 | 韩克利 |
| 英文摘要 | in this paper, we have carried out a theoretical study on the addition of hcn to methanimine with formamidine or formamide using second-order moller-plesset perturbation (mp2) method with 6-31 + g(d,p) basis sets. at mp2 level. a high-energy, intermediate has been located for each pathway. the addition of hcn to methanimine with formamidine has the lowest free energy barrier according to the calculations at mp2 level. (c) 2004 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | asymmetric strecker reaction ; amino-acid derivatives ; reissert-type reaction ; enantioselective synthesis ; cyclic dipeptide ; hydrogen-cyanide ; bifunctional catalyst ; practical synthesis ; interstellar-medium ; zirconium catalyst |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000226345100009 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/81537]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, J,Han, KL,He, GZ. Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide[J]. journal of molecular structure-theochem,2005,713(1-3):51-57. |
| APA | Li, J,Han, KL,&He, GZ.(2005).Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide.journal of molecular structure-theochem,713(1-3),51-57. |
| MLA | Li, J,et al."Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide".journal of molecular structure-theochem 713.1-3(2005):51-57. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。