聚甲基乙烯基醚的局部构象  

Local Conformations of Poly(vinyl methyl ether)

作　　者：曾希果[1] 陈琳[1] 杨小震[1] 

机构地区：[1]中国科学院化学研究所

出　　处：《高等学校化学学报》2005年第8期1561-1564,共4页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20474073);国家"八六三"计划项目(批准号:2002AA336120);国家"九七三"计划项目(批准号:2004CB720606)资助.

摘　　要：采用低能构象方法和构象扫描方法,在Dreiding力场下,对含有3种不同侧基取向的PVME的全同二单元体和间同二单元体进行全松弛优化.通过统计平均得到PVME各种构象状态的几何参数和构象能.由统计平均的结果确立了包含侧基所有可能取向信息的PVME链的RIS模型,并利用MontCarlo方法计算了PVME链的特征比,结合实验数据讨论了侧基取向行为的影响.A full-relaxation optimization of molecular structure and the Dreiding Ⅱforce field are employed to obtain the geometry parameters and the conformational energies of meso and racemic dyad of poly （vinyl methyl ether）（PVME）. It is found in this study that three different side-group orientations result in different energetic contour maps. A reasonable RIS model of PVME has thus been built up based on the statistical average of the energies from the three different orientation models. The characteristic ratio of PVME calculated was found to be agreement with the experiment result. Therefore, considering the orientation of side-group allows us to satisfactorily reproduce the experimental dimensions of random PVME chain.

关 键 词：聚甲基乙烯基醚 侧基取向 构象能 特征比 

分 类 号：O631[理学—高分子化学]