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中文摘要：
对于向列液晶分子中常见的典型含氧基团,通过密度泛函理论（Density Functional Theory,DFT）的B3LYP/6-31G（d）方法计算了氧原子处于不同位置以及与不同基团相连时的静电势分布和偶极矩大小,分析了含氟基团和氧原子相连时对静电势分布和偶极矩的影响,研究了这些含有氧原子的基团和其它相关基团对应的液晶化合物的粘度与静电势分布和偶极矩的联系,所得到的结论有助于理解液晶粘度与分子电子结构之间的关系以及低粘度液晶的分子设计。
英文摘要：
The electrostatic potential （ESP） and dipole moments of typical oxygen-containing groups in nematic liquid crystals （NLC）, for which the oxygen atom can lie in different position or connected with different groups, have been calculated by the DFT B3LYP/6-31G（d） level theory. When fluorinated groups connected with oxygen atom directly, their impacts on the ESP and dipole moments were analyzed. The connections between these ESP and dipole moments with the viscosity of NLC have been studied. The conclusions here are really helpful for the understanding of the electronic structure-viscosity relationship and for the molecule design of low viscosity NLC compounds.
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