Abstract: 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.

Key words: Calix[4] arene, Molecular mechanics calculation, Conformational analysis