摘要
本文用分子力学程序计算了三-THYME和四-THYME圆筒型分子和Mebius型分子的构型,给出了在某种扭曲下优化的几何结构,寻找分子几何形状的扭曲与能量起伏的变化规律,从而揭示了分子扭曲的几何位置,解释了并给合成实验提供了某些理论依据。
In this paper, the calculations of 3-THYME cylinder molecule, 3-THYME mo ebius and 3-THYME molecules with two and three twists, and 4-THYME cylinder molecule and 4-THYME moebius molecule by the program of Molecular Mechanics are presented. The optimal geometric structures of some twists are given. The changeable laws between twisty degree and energy of the molecules are obtained and the twisty geometrically places of the molecules are revealed, which can translate the existent experimental facts and provide the theoretical basis for experimental syntheses.
