杯芳烃构象的分子力学研究

Molecular Mechanics Study on Conformation of Calixarenes

杯芳烃是对位取代的苯酚与甲醛反应得到的环状缩合物，由于其独特的结构和易于衍生化的特点而受到广泛的关注［１］．杯芳烃中苯酚单元由亚甲基相连，由于酚羟基端可经杯中央翻转而产生多种构象异构体．杯［４］芳烃有４种典型构象：杯式、部分杯式、１，２－交替式和１，...

In this paper, molecular mechanics method was used to investigate the conformations of six calix 4 arene derivatives. The results show that the amount of hydrogen bonds has an effect on the conformations of calix 4 arene. The conformation of the tetra substituted calix 4 arene was determined by the conformation of the reaction intermediate.