聚乙炔衍生物取代基效应的量子化学研究  

Investigation on Substituent Effects in Substituted Polyacetylenes by SCF-CNDO-CO Method

作　　者：吴文辉[1] 唐森[1] 赵春生 黄元河[2] 

机构地区：[1]北京理工大学化工与材料学院,北京100081 [2]北京师范大学化学系

出　　处：《Chinese Journal of Chemical Physics》1993年第1期17-22,共6页化学物理学报（英文）

基　　金：国家自然科学基金

摘　　要：本文运用CNDO-CO方法计算了聚丙炔腈及其他聚乙炔取代衍生物不同构型的电子结构。对聚乙炔每个晶胞中的氢原子被氰基、氨基、氟、氯等基团取代后。取代基的空间位阻效应,吸、供电子效应,参与主链共轭效应对电子结构的影响作了比较和讨论。重点研究了聚丙炔腈中氰基的有限空间位阻效应,较强的吸电子效应及其对电子结构的影响。计算结果与作者对聚丙炔腈的测试实验一致,较好地解释了结构与性能(导电性、掺杂难易程度、抗氧化稳定性、可溶性)之间的关系。In the present paper, CNDO—crystal orbital method was applied to calculate the electronic structures of polypropynenitrile(PPN) and other substituted polyacetylenes. The steric effects of substituents of cyano, amino, chloro, fluro, methyl, and phenyl groups, their electron-with-drawing or electron-donating abilities and Conjugate effects with main chain of polymers were evaluated. The emphasis was put on the investigations of steric effect of cyano group in PPN, its strongly electron-withdrawing ability and the influences on energy-band structures, Based on the calculated results and our experimental facts, the structure-property relationship of PPN can bc better interpreted.

关 键 词：聚乙炔 衍生物 取代基效应 

分 类 号：O632.2[理学—高分子化学]