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我们前期的合成和实验发现,对于一系列含端烯氧基醚链的苯并菲分子,它们没有分子间氢键,其生成的液晶的清亮点的高低与端烯氧基醚链的数目有关.本工作采用Gay-Berne势模拟液晶分子的双体势,用量子化学和分子力学相结合的ONIOM(MP2/6-31G*(0.25):UFF)方法优化含端烯氧基醚链的苯并菲分子的单体和双体的构型和能量,从而获得Gay-Berne势的参数.在此基础上,根据平均场理论,解一个关于序参量和温度的积分方程,求出液晶的清亮点.计算结果与实验趋势相同,可以解释清亮点和分子端烯氧基醚链数目的关系.
Our previous synthesis and experiments found that for a series of terminal tributylene oxide-containing benzophenanthroline molecules, they have no intermolecular hydrogen bonds, the liquid crystal generated by the level of its clear point with the terminal n-alkylether chain related In this work, Gay-Berne potential is used to simulate the bodily potential of liquid crystal molecules. The ONIOM (MP2 / 6-31G * (0.25): UFF) method combining quantum chemistry and molecular mechanics was used to optimize the And phenanthrene molecules and the structure and energy of the monomer to obtain the Gay-Berne potential parameters.On this basis, according to the average field theory, an order equation and temperature solution of an integral equation to find the liquid crystal clear Highlights The calculated results are the same as the experimental ones and explain the relationship between the clearing point and the number of alkenyloxy ether chains on the molecule side.