Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines
文献类型：期刊论文
| 作者 | Chen, Xiao-fang; Yang, Kun; Han, Ke-li |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2009-04-01 |
| 卷号 | 22期号:2页码:143-148 |
| 关键词 | 1 Hydrazoic acid Internal alkyne CBS-QB3 Solvent effect Substituent effect Frontier molecular orbital theory 3-dipolar cycloaddition |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000265896000008 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141404]  |
| 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 | 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. |
| APA | Chen, Xiao-fang,Yang, Kun,&Han, Ke-li.(2009).Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines.chinese journal of chemical physics,22(2),143-148. |
| MLA | Chen, Xiao-fang,et al."Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines".chinese journal of chemical physics 22.2(2009):143-148. |
入库方式： OAI收割
来源：大连化学物理研究所
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