Mbius及其相关分子的分子力学计算研究

Studies of Moebius and Relative Molecules About their Molecular Mechanics Calculations

采用扩充的ＭＭ２程序计算了三－ＴＨＹＭＥ和四－ＴＨＹＭＥＭｏｂｉｕｓ分子及相关的０，２，３次扭曲分子的拓扑构型，给出了在某种扭曲下优化的几何结构，找到了能量随分子几何形状的扭曲而起伏变化的规律，从而揭示了分子扭曲的几何位置，解释了已有的实验事实，并给未知分子的合成实验提供了某些理论性指导。

The calculations of topological structures of 3-THYME and 4-THYME Moebius, and relative 0, 2, 3 twists molecules are presented by the MM2 program augmented in the paper. In addition, the optimum geometric structures under some twists are also given. The changeable laws between twisty degree and energy of the molecules are found out, with the geometrically twisty places of the molecules revealed to the mentioned effect. It, thus, translated the existing experimental facts and also proposed the theoretical bases for experimental syntheses of unknown molecules.