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中文摘要：
我们前期的合成和实验发现,对于一系列含酰胺基支链的苯并菲分子,其生成的液晶的清亮点的高低与分子间氢键的数目有关.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（HF/STO-3G：UFF）方法优化含酰胺基支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.计算结果与实验一致,可以解释清亮点和分子间氢键的关系.
英文摘要：
In the mean field approximation, it was 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 thermodynamic properties of an ordered system relative to those of the disordered one can be derived on the basis of above formula. According to this relation the variation of the order parameter S versus temperature may be evaluated to get the clear points of liquid crystals under mean field approximation. The Gay-Berne potential was proved to be of considerable value in computer simulation studies of liquid crystals. The potential function g（θ） was tried to form by using Gay-Berne functional. According to our experimental studies for the triphenylene derivatives containing amide groups with the structure of C18H6（OC5H11）6-n（OCH2CONHC4H9）n （n=0～3）, the more amide groups the molecule contains, the higher the clear point is. These molecules have been studied with an ONIOM （HF/STO-3G：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. The higher clear points for molecules containing more amide groups are due to forming more intermolecular hydrogen bonds between amide groups.
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