| 2-锗萘与2,3-二甲基丁二烯杂Diels-Alder反应的研究 |
| |
| 引用本文： | 王岩,裴强,李娜.2-锗萘与2,3-二甲基丁二烯杂Diels-Alder反应的研究[J].计算机与应用化学,2011,28(4). |
| |
| 作者姓名： | 王岩 裴强 李娜 |
| |
| 作者单位： | 信阳师范学院化学化工学院,河南,信阳,464000 |
| |
| 基金项目： | 河南省基础与前沿技术研究计划资助项目 |
| |
| 摘 要： | 采用密度泛函理论(DFT)在B3LYP/6-311G(d,p)水平上,研究2-锗萘作为亲二烯体与2,3-二甲基丁二烯的杂Diels-Alder反应的微观机理和势能剖面,考察反应的取代基效应和溶剂效应.计算结果表明,所研究反应均以协同非同步的方式进行,且C-Ge键总是先于C-C键形成.发生在Cl-Ge2位上的反应中,形成2个新键的非同步性比发生在Ge2-C3位上的大,且前者在热力学和动力学上都比后者容易进行,与实验完全一致.exo进攻方式在动力学上都比相应的endo容易,但二者在热力学上的差别一般比较小.锗原子上的CCl3和NH2取代基,一般有利于反应,而C(CH3)3取代基则相反.苯溶剂对所研究反应的势能剖面影响较小.
|
| 关 键 词： | 2-锗萘 2 3-二甲基丁二烯 杂Diels-Alder反应 反应机理 密度泛函理论 |
Studies on the hetero-Diels-Alder reactions between 2-germanaphthalenes and 2,3-dimethyl-butadiene |
| |
| Wang Yan,Pei Qiang,Li Na.Studies on the hetero-Diels-Alder reactions between 2-germanaphthalenes and 2,3-dimethyl-butadiene[J].Computers and Applied Chemistry,2011,28(4). |
| |
| Authors: | Wang Yan Pei Qiang Li Na |
| |
| Affiliation: | Wang Yan~*,Pei Qiang and Li Na (College of Chemistry and Chemical Engineering,Xinyang Normal University,Xinyang,464000,Henan,China) |
| |
| Abstract: | Density functional theory(DFT) calculation,at the B3LYP/6-311G(d,p) level of theory,were performed to investigate the mechanism,potential energy surface,substituent effect and solvent effect of hetero-Diels-Alder reactions of 2-germanaphthalenes with 2,3-dimethyl-butadiene.It can be observed that all of studied reactions proceed in a concerted but nonsynchronous way and the formations of C-Ge bond always keep ahead the formation of C-C bond.The reactions taking place at C1-Ge2 positions are more asynchronou... |
| |
| Keywords: | 2-germanaphthalenes 2 3-dimethyl-butadiene hetero-Diels-Alder reaction reaction mechanism density functional theory |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
