| 茂金属聚乙烯催化剂结构与活性关系的分子模拟研究 |
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| 引用本文： | 代振宇,寇拴虎,景振华,周涵,刘伟. 茂金属聚乙烯催化剂结构与活性关系的分子模拟研究[J]. 计算机与应用化学, 2003, 20(5): 653-656 |
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| 作者姓名： | 代振宇 寇拴虎 景振华 周涵 刘伟 |
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| 作者单位： | 石油化工科学研究院,北京,100083 |
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| 基金项目： | 国家自然科学基金(20006008) |
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| 摘 要： | 利用分子模拟技术对一系列茂金属聚乙烯催化剂的结构进行了优化，计算了乙烯插入过程中不同中间态产物的能量，考察了中间态产物的构象能与茂金属聚乙烯催化剂活性之间的关系。发现两种中间态产物构象能的差与活性之间有着很好的对应关系。这一规律可帮助优化茂金属聚乙烯催化剂的结构，理性开发性能更加优良的茂金属聚乙烯催化剂。
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| 关 键 词： | 茂金属 聚乙烯 催化剂 化学结构 催化活性 分子模拟 构象 |
| 文章编号： | 1001-4160(2003)05-653-656 |
| 修稿时间： | 2003-05-21 |
Molecular Simulation studies on the relationship between structure of metallocenes and their activities |
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| DAI Zhen-Yu,KOU Shuan-Hu,JING Zhen-Hua,ZHOU Han,LIU Wei. Molecular Simulation studies on the relationship between structure of metallocenes and their activities[J]. Computers and Applied Chemistry, 2003, 20(5): 653-656 |
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| Authors: | DAI Zhen-Yu KOU Shuan-Hu JING Zhen-Hua ZHOU Han LIU Wei |
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| Abstract: | Molecular simulation techniques were used to study the relationship between structure of metaiiocenes and their catalytic activities. Molecular mechanics and molecular dynamics methods were selected to optimize the structure of a series of metaiiocenes and calculate conformational energy of various intermediates in the process of ethylene insertion. A simple but useful orderliness has been found, which may lead to a more rational way to develop better metaiiocenes. |
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| Keywords: | metallocene catalyst molecular simulation activity |
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