| C82与甲亚胺1,3-偶极环加成反应的理论研究 |
| |
| 引用本文： | 尚贞锋,樊玲,李瑞芳,许秀芳.C82与甲亚胺1,3-偶极环加成反应的理论研究[J].化学学报,2007,65(3):215-221. |
| |
| 作者姓名： | 尚贞锋 樊玲 李瑞芳 许秀芳 |
| |
| 作者单位： | 南开大学化学系 天津300071 |
| |
| 基金项目： | 国家自然科学基金(No.20303010)资助项目 |
| |
| 摘 要： | 利用半经验PM3方法, 研究了C82与甲亚胺叶立德1,3-偶极环加成反应的机理与区域选择性, 计算结果表明: C82的1,3-偶极环加成反应遵循分步机理, 是一个放热反应; 反应活化能随着所加成键的键长增大而增加, 无论是从热力学还是从动力学方面考虑, 最优先加成的位置是键长最短、张力最大的键.
|
| 关 键 词： | C82 环加成 机理 |
| 收稿时间： | 2006-07-03 |
| 修稿时间： | 2006-07-032006-09-20 |
Theoretical Study of the 1,3-Dipolar Cycloaddition of C82 with N-Methylazomethine |
| |
| SHANG,Zhen-Feng,FAN,Ling,LI,Rui-Fang,XU,Xiu-Fang.Theoretical Study of the 1,3-Dipolar Cycloaddition of C82 with N-Methylazomethine[J].Acta Chimica Sinica,2007,65(3):215-221. |
| |
| Authors: | SHANG Zhen-Feng FAN Ling LI Rui-Fang XU Xiu-Fang |
| |
| Institution: | Department of Chemistry, Nankai University, Tianjin 300071 |
| |
| Abstract: | 1,3-Dipolar cycloadditions of C82 (C2v) with N-methylazomethine have been studied at the PM3 level, and their mechanism and regiochemistry were investigated. Calculational analyses of these reactions show that 1,3-dipolar cycloadditions of C82 with N-methylazomethine follow a stepwise mechanism and these reactions are exothermic. The activation barrier of the reactions is increased as the bond length of the reaction site is enlarged. Not only from energetics but also from thermodynamic point of view, the most fa- vored reaction site is the bond with the shortest length and the largest strain. |
| |
| Keywords: | C82 cycloaddition mechanism |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《化学学报》浏览原始摘要信息 |
| 点击此处可从《化学学报》下载免费的PDF全文 |
|
