| 固态二乙炔拓扑聚合反应动力学的量子化学研究 |
| |
| 引用本文： | 颜顺启,张启元,严继民.固态二乙炔拓扑聚合反应动力学的量子化学研究[J].化学学报,1993,51(5):438-443. |
| |
| 作者姓名： | 颜顺启 张启元 严继民 |
| |
| 作者单位： | 中国科学院化学研究所，中国科学院化学研究所，中国科学院化学研究所 北京 100080，北京 100080，北京 100080 |
| |
| 摘 要： | 利用协同反应模型和EHCO-ASED量子化学方法, 对固态二乙炔的拓扑聚合反应:MDA(Molecular diacetylenes)→PBT(Polybutatrienes)→PDA(Polydiacetylenes)的势能曲线进行了计算, 并对其轨道对称性以及能隙随反应坐标的变化进行了分析; 很好地解决了文献中用Woodward-Hoffmann轨道对称守恒原理对此反应进行分析时所遇到的问题, 指出了此反应是热允许的原因。
|
| 关 键 词： | 反应机理 反应动力学 聚合 势能 乙炔 P 拓扑 分子轨道对称守恒 |
Quantum-chemical investigation on the reaction kinetics of topochemical polymerization of solid-state diacetylenes |
| |
| Abstract: | The potential curve of the 1,4-polymn. of diacetylene to prepare polybutatrienes and further polydiacetylenes was studied based on the topochem. model and the quantum-chem. method of EHCO-ASED. The transformation of the frontier orbital symmetry along the reaction coordinates was analyzed. The problem about the Woodward-Hoffmann's orbital symmetry conservation of such reactions in the literatures was solved., and then the reasons why these reactions might be thermally allowed were presented. |
| |
| Keywords: | REACTION MECHANISM REACTION KINETICS POLYMERIZATION POTENTIAL ENERGY ACETYLENE P TOPOLOGY CONSERVATION OF SYMMETRY OF MOLECULAR ORBITAL |
| 本文献已被 CNKI 维普 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 |
