DICP OpenIR
Computational study on the addition of HCN to methanimine catalyzed by formamidine and formamide
Li, J; Han, KL; He, GZ; Han KL(韩克利); Han KL(韩克利)
KeywordStrecker Reaction Dfi B3lyp Mp2 Formamide Formamidic Acid
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2005-01-14
DOI10.1016/j.theochem.2004.09.054
Volume713Issue:1-3Pages:51-57
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordASYMMETRIC STRECKER REACTION ; AMINO-ACID DERIVATIVES ; REISSERT-TYPE REACTION ; ENANTIOSELECTIVE SYNTHESIS ; CYCLIC DIPEPTIDE ; HYDROGEN-CYANIDE ; BIFUNCTIONAL CATALYST ; PRACTICAL SYNTHESIS ; INTERSTELLAR-MEDIUM ; ZIRCONIUM CATALYST
AbstractIn 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.
Language英语
URL查看原文
WOS IDWOS:000226345100009
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/81537
Collection中国科学院大连化学物理研究所
Corresponding AuthorHan KL(韩克利); Han KL(韩克利)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Li, J,Han, KL,He, GZ,et al. 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,韩克利,&韩克利.(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.
Files in This Item:
File Name/Size DocType Version Access License
20052TCDXO6013.pdf(429KB) 开放获取--Application Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, J]'s Articles
[Han, KL]'s Articles
[He, GZ]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, J]'s Articles
[Han, KL]'s Articles
[He, GZ]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, J]'s Articles
[Han, KL]'s Articles
[He, GZ]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

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