原子净电荷分布对乙烯基类单体聚合机理的判定  

Judgment of Polymerization Mechanism for Vinyl Monomers via the Analysis of the Distribution of Atomic Net Charge

作　　者：谭姚[1] 李世荣[1] 聂光华[1] 田大听[1] 

机构地区：[1]湖北民族学院化学与环境工程学院,湖北恩施445000

出　　处：《湖北民族学院学报（自然科学版）》2011年第1期5-7,18,共4页Journal of Hubei Minzu University(Natural Science Edition)

基　　金：湖北省高等学校优秀中青年科技创新团队计划项目(T201006)

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.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.

关 键 词：密度泛函理论 原子净电荷 乙烯基类单体 聚合机理 

分 类 号：O641[理学—物理化学]