索烃分子运动性的分子动力学研究
Molecular dynamics study of molecular mobility in catenanes
摘要：
本文所描述的分子机器是指利用构象移动性（即围绕化学键的受阻旋转和伴随非价键形成和断裂的分子结构变形）的分子系统。分子机器的组成部分主要通过受限制的扩散运动。作为非生物性质的分子机器的一个例子，可以提出索烃（具有两个互锁分子环的化合物）。因此，例如，当施加电场时，模型索烃（（2）-（环-双（百草枯-对亚苯基））-（1（2，6）-四硫富瓦烯-16（1，5）萘-3，6，9，12，15，17，20，23，26，29-十氧杂环辛烷）-索烃）改变其氧化还原状态，并且发生环的旋转。它发生在影响的某些时刻。为了找出在各种外部条件下环运动的特征性质，进行了分子动力学模拟。首次对索烃的三种阳离子形式进行了几何优化和量子化学计算。
英文摘要：
Molecular machines described in this paper are meant to be such molecular systems that make use of conformational mobility (i.e. hindered rotation around chemical bonds and molecular construction deformations with formation and breakage of nonvalent bonds). Components of molecular machines move mainly by means of restricted diffusion. As an example of molecular machines of a nonbiological nature catenanes (compounds with two interlocked molecular rings)can be proposed. Thus, for example, model catenane ((2)-(cyclo-bis(paraquat-p-phenylene))-(1(2,6)-tetrathiafulvalena-16(1,5)naphta lena-3, 6, 9, 12, 15, 17, 20, 23, 26, 29-decaoxatnacontaphane)-catenane) changes its redox status when an electric field is applied, and rotation of the rings takes place. It occurs with fixation at certain moments of the influence. To find out characteristic properties of rings movements under various external conditions molecular dynamics simulation was carried out. Three cationic forms of the catenane were first subjected to geometrical optimization and quantum chemical calculation.
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