摘要
采用齐聚物法(Oligomerapproach)对π共轭的梯型导电高分子的几何构型进行AM1优化。并对优化结果进行了详细的讨论。发现在π共轭的高分子链中,(4n+2)规则和端基效应对分子链的几何构型起着十分重要的作用。
Geometry optimizations of the - conjugated ladder polymers have been performed with oligomer approach at AM1 level. The results lead to significant findings. Inthe polymer chains, the role (4+2) and terminal groups play an important role in the chainstructures.
出处
《北京化工大学学报(自然科学版)》
CAS
CSCD
1997年第1期46-50,共5页
Journal of Beijing University of Chemical Technology(Natural Science Edition)
关键词
梯型
导电高分子
齐聚物法
AM1
链结构
π- conjugated ladder polymer
geometry optimization
oligomer approach
AM1