欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
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。
英文摘要：
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.
同期刊论文项目
同项目期刊论文
期刊信息
位置：