|
|||||
|
|
| 1-芘胺,N-甲基对茴香胺在电子转移停流注射法中反应机理研究 | |
| 引用本文： | 陶颖,陈曦,小山宗孝,王小如. 1-芘胺,N-甲基对茴香胺在电子转移停流注射法中反应机理研究[J]. 厦门大学学报(自然科学版), 2004, 43(5): 665-668 |
| 作者姓名： | 陶颖 陈曦 小山宗孝 王小如 |
| 作者单位： | 1. 厦门大学化学化工学院,现代分析科学教育部重点实验室,福建,厦门,361005 2. 日本京都大学国际综合创造中心,日本,京都,606-8501 |
| 基金项目： | 国家自然科学基金(20375033)，国家教育部高等学校骨干教师资助计划资助 |
| 摘 要： | 在电子转移停流注射法中通过电子转移,1 芘胺,N 甲基对茴香胺与较稳定的阳离子自由基反应生成活泼的阳离子自由基并偶合.用密度泛函理论(DFT)B3LYP方法,在6 31G 基组下,计算研究了中间产物的几何构型和热力学性质,通过反应过程的能量变化及电荷布居分析推测出其偶合机理.并用电喷雾质谱法检测其偶合产物,实验结果与推测值吻合. |
| 关 键 词： | 自由基 偶合机理 B3LYP 电喷雾质谱 |
| 文章编号： | 0438-0479(2004)05-0665-04 |
| 修稿时间： | 2003-09-25 |
Mechanistic Discrimination of the Reaction of 1-aminopyrene and N-methyl-p-anisidine on an Electron Transfer Stopped-Flow Method |
|
| TAO Ying,CHEN Xi. Mechanistic Discrimination of the Reaction of 1-aminopyrene and N-methyl-p-anisidine on an Electron Transfer Stopped-Flow Method[J]. Journal of Xiamen University(Natural Science), 2004, 43(5): 665-668 | |
| Authors: | TAO Ying CHEN Xi |
| Affiliation: | TAO Ying~1,CHEN Xi~ |
| Abstract: | Using an electron transfer stopped-flow method,the reactions of short-lived 1-aminopyrene and N-methyl-p-anisidine cation radicals,which were formed via the electron transfer reactions with stable cation radicals,were analysed.Dimerization mechanisms about those compounds are studied by density functional theory (DFT) at B3LYP/6-31G~* level,and any possible types of dimerization processes are established and are calculated.The results about equilibrium geometries,the population regularities of the atomic net charges and thermodynamics energies of these compounds show that mechanisms are in accordance with the experiment.The dimmer compounds were analysed by using ESI-MS to confirm the structures. |
| Keywords: | radical dimerization reaction B3L YP ESI-MS |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |