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题名: Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide
作者: Li, J;  Han, KL;  He, GZ
通讯作者: 韩克利
关键词: Strecker reaction ;  DFI ;  B3LYP ;  MP2 ;  formamide ;  formamidic acid
刊名: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
发表日期: 2005-01-14
DOI: 10.1016/j.theochem.2004.09.054
卷: 713, 期:1-3, 页:51-57
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000226345100009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/81537
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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