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题名: Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines
作者: Chen, Xiao-fang1;  Yang, Kun1;  Han, Ke-li1
关键词: 1,3-dipolar cycloaddition ;  Hydrazoic acid ;  Internal alkyne ;  CBS-QB3 ;  Solvent effect ;  Substituent effect ;  Frontier molecular orbital theory
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2009-04-01
DOI: 10.1088/1674-0068/22/02/143-148
卷: 22, 期:2, 页:143-148
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The 1,3-dipolar cycloadditon reactions of various substituted ynamines with hydrazoic acid were theoretically investigated with the high-accuracy CBS-QB3 method. Two regioisomers, 4-amine, and 5-amine substituted adducts, were obtained, with the former as the preferred yield. This regioselectivity is rationalized by the frontier molecular orbital theory. The reactivity and synchronicity are enhanced with the increase of the electron-withdrawing character of the substitute on ynamine fragment. The calculations also show that the effect of solvent increases the activation energy, and the reaction becomes even harder in polar solvent.
关键词[WOS]: AZIDE-ALKYNE CYCLOADDITION ;  FREE TRIAZOLE FORMATION ;  CLICK CHEMISTRY ;  IN-SITU ;  COPPER(I)-CATALYZED SYNTHESIS ;  BUILDING-BLOCKS ;  INHIBITORS ;  ACETYLCHOLINESTERASE ;  FUNCTIONALIZATION ;  1,2,3-TRIAZOLES
语种: 英语
WOS记录号: WOS:000265896000008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141404
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:
Chen, Xiao-fang,Yang, Kun,Han, Ke-li. Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2009,22(2):143-148.
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