聚有机硅结构和规整性对链柔性和极性的影响  

Effect of Structure and Tacticity on Flexibility and Polarity of Poly (Organosilanes)

作　　者：马海珠[1] 林敏[1] 陈禹宏[1] 刘倩[1] 江谦 

机构地区：[1]浙江工商大学信息与电子工程学院

出　　处：《计算物理》2013年第3期447-453,共7页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(20904047);浙江省自然科学基金(LY12B04003)资助项目

摘　　要：基于旋转异构态模型的构象构型统计方法,考虑侧基的结构,导出有机硅聚合物基础量统一计算公式,得到Poly(silastyrene)(PSS)、Polysilapropylene(PSP)、Poly(methylphenylsiloxane)(PMPS)、Poly(dimethylsilmethylene)(PDMSM)和Poly(dimethylsilylene)(PDMS)无规链的均方回转半径特征比分别为1.45、0.63、0.97、0.69和1.99,均方二极矩特征比为2.49、0.99、0.61、0.48和0.27.发现PSS和PMPS的特征比随链长、链规整程度、构象能和温度等均呈现较大的变化,而侧基、构象能和温度对PSP、PDMSM基础量影响则不大,分析极性大侧基对有机硅聚合物链柔性和极性的影响十分重要.Considering side group structures of poly（organosilanes）,unified basic formula are derived with method of configurational-conformational statistics in rotational-isomeric-state model.Characteristic ratios of mean-square radius of gyration for atactic poly（silastyrene）（PSS）,polysilapropylene（PSP）,poly（methylphenylsiloxane）（PMPS）,poly（dimethylsilmethylene）（PDMSM） and poly（dimethylsilylene）（PDMS） chains are obtained.They are 1.45,0.63,0.97,0.69 and 1.99,and ratios of mean-square dipole moment are 2.49,0.99 0.61,0.48 and 0.27,respectively.It is found that effect of temperature,conformational energy,polymerization degree and tacticity of chains on ratios of PSS and PMPS is quite obvious.However,dependences of basic quantity of PSP and PDMSM on side groups,conformational energy and temperature are inappreciable.Dipolar large side groups in analysis flexibility and polarity of poly（organosilanes） is significant.

关 键 词：聚有机硅 构象构型 侧基 均方回转半径 二极矩 

分 类 号：O469[理学—凝聚态物理] O631.2[理学—电子物理学]