P(VDF-HFP)分子结构与Li^+传输关系的研究  

Studies on the relationship between the structure of P(VDF-HFP) and the transportation of Li^+

作　　者：谢嫚[1] 吴锋[1] 陈实[1] 王国庆[1] 吴玉凯[1] 

机构地区：[1]北京理工大学化工与环境学院

出　　处：《功能材料》2006年第10期1606-1608,共3页Journal of Functional Materials

基　　金：国家重点基础研究发展计划(973计划)资助项目(2002CB211800);国家基础研究重大项目前期研究专项资助项目(2001CCA05000)

摘　　要：采用半经验量子化学PM3和ab initio分子轨道(MO)计算方法对聚偏氟乙烯-六氟丙烯[P(VDF-HFP)]共聚物的4种可能结构的分子构型进行了优化及频率计算,平面顺式是最稳定的构型,平面交叉反式次之。Mulliken电荷及轨道分析显示,碳链及其氟原子在Li+的传输过程中应起较大的作用,而氟甲基在Li+的传输过程中基本不起作用。The semi-empirical PM3 methods of quantum chemistry and Ab initio molecular orbital calculation were employed to optimized the geometry structure and electron configuration for the conformations of the four polymer of P（VDF-HFP） . It has been found that the plane cis-form is the stable configuration and the cross crans-form exhibite a better stability. By the Mulliken and molecule orbital analysis, the main effect for the transportation of Li^＋ should be attributed by the master carbon chain and the fluorine atoms, fluorin methyl do not have any effect.

关 键 词：聚偏氟乙烯-六氟丙烯 分子构型 Li^+输运 

分 类 号：O646[理学—物理化学]