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利用CNDO／2近似方法对25，26，27，28－四羟基杯［4］芳烃的四种不同构象的平衡几何构型以及所有可能发生的构象间转换的势垒能量进行了计算．在此基础上提出了合理的杯［4］芳烃的构象间转换机理，指出部分锥形构象是必经途径．利用该机理可以圆满地解释某些实验现象．
The equilibrium geometry of four different conformations of 25,26,27,28-tetrahydroxycalix [4] arene and the potential energy of all possible conformational transitions were calculated by CNDO / 2 approximation method. On the basis of this, a reasonable mechanism of conformational transition between calix [4] arene is proposed. It is pointed out that the conical conformation is a must. Using this mechanism can satisfactorily explain some of the experimental phenomena.