| 原子净电荷分布对乙烯基类单体聚合机理的判定 |
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| 引用本文： | 谭姚,李世荣,聂光华,田大听.原子净电荷分布对乙烯基类单体聚合机理的判定[J].湖北民族学院学报(哲学社会科学版),2011,29(1). |
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| 作者姓名： | 谭姚 李世荣 聂光华 田大听 |
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| 作者单位： | 湖北民族学院化学与环境工程学院,湖北,恩施,445000 |
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| 基金项目： | 湖北省高等学校优秀中青年科技创新团队计划项目 |
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| 摘 要： | 运用密度泛函理论方法(DFT)在B3LYP/6-31d水平上全优化计算乙烯基类单体的几何构型和原子净电荷分布.通过原子净电荷分布的情况,对其净电荷分布模型进行了简单地分析,并以此为依据判断了乙烯基类单体的聚合机理.结论表明,理论计算的结果与实际结果基本吻合.
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| 关 键 词： | 密度泛函理论 原子净电荷 乙烯基类单体 聚合机理 |
Judgment of Polymerization Mechanism for Vinyl Monomers via the Analysis of the Distribution of Atomic Net Charge |
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| TAN Yao,LI Shi-rong,NIE Guang-hua,TIAN Da-ting.Judgment of Polymerization Mechanism for Vinyl Monomers via the Analysis of the Distribution of Atomic Net Charge[J].Journal of Hubei Institute for Nationalities(Natural Sciences),2011,29(1). |
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| Authors: | TAN Yao LI Shi-rong NIE Guang-hua TIAN Da-ting |
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| Institution: | TAN Yao,LI Shi-rong,NIE Guang-hua,TIAN Da-ting (School of Chemical and Environmental Engineering,Hubei University for Nationalities,Enshi 445000,China) |
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| Abstract: | Theoretical studies on vinyl monomers were carried out using the Density Functional Theory(DFF) at the level of B3LYP/6-31d to obtain optimized geometrical configuration of vinyl monomers.Through understanding of the distribution of the atomic net charge,the net charge distribution models of vinyl monomers were analyzed,and the mechanism of vinyl polymerization was judged.The results showed that the theoretically calculated data accorded with the actual results. |
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| Keywords: | density functional theory atomic net charge vinyl monomers polymerization reaction mechanism |
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