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中文摘要：
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．
英文摘要：
In the mean field approximation, it is assumed that each molecule is subjected to an average internal field, which is independent of any local variations or short-range ordering. The orientational energy of a molecule may be postulated as u（θ,S）=-aSg（θ）, where θ is the angle which the molecular axis makes with the preferred axis, and S is the order parameter. The Gay-Berne potential was proved to be of consider- able value in computer simulation studies of liquid crystals. The potential function g（θ） was tried to form by using the Gay-Berne functional. According to our experimental studies for the triphenylene derivatives with vinyloxy peripheral chains, which are abbreviated as C18H6（OC5H11）6- n（OC2H4OCH=CH2）, （n=0-3）, the more unsaturated chain the molecule contains, the higher the clear point is. These molecules have been stud- ied with an ONIOM（MP2/6-31G＊（0.25）：UFF） method. The interaction energies between two molecules in four configurations have been evaluated. Then the parameters in the Gay-Berne potential have been determined by comparison with these interaction energies. The clear point data obtained from the mean field approximation are in agreement with the experimental results.
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