| 三-THYME和四-THYME M(?)ebius分子的分子力学计算研究 |
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| 引用本文： | 韦统师,张丽娟.三-THYME和四-THYME M(?)ebius分子的分子力学计算研究[J].结构化学,1991(4). |
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| 作者姓名： | 韦统师 张丽娟 |
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| 作者单位： | 西北师范大学化学系，西北师范大学化学系 兰州 730070，兰州 730070 |
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| 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。
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Calculates by the Program of Molecular Mechanics and Studies on the 3-THYME and 4-THYME Moebius Molecules |
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| Abstract: | 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. |
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