Temperature dependence of ratio between dielectric anisotropy and order parameter of fluorinated nematic liquid crystal is investigated by using a semi-empirical molecular orbital package that can accurately calculate...Temperature dependence of ratio between dielectric anisotropy and order parameter of fluorinated nematic liquid crystal is investigated by using a semi-empirical molecular orbital package that can accurately calculate an angle between molecular dipole moment and long axis. We optimize the molecular conformations with three semi-empirical Hamiltonians AM1, PM3 and PM5, and then make a comparison between computational results and experimental measurements. It is shown that the results obtained from AM1 method are in good agreement with the measurements. The present study offers an applicable method to predict the dielectric properties of liquid crystal material.展开更多
This paper investigates the average dielectric permittivity （^-ε） in the Maier-Meier theory for calculating the dielectric anisotropy （△ε） of nematic liquid crystals.For the reason that ^-ε of nematics has the...This paper investigates the average dielectric permittivity （^-ε） in the Maier-Meier theory for calculating the dielectric anisotropy （△ε） of nematic liquid crystals.For the reason that ^-ε of nematics has the same expression as the dielectric permittivity of the isotropic state,the Onsager equation for isotropic dielectric was used to calculate it.The computed ^-ε shows reasonable agreement with the results of the numerical methods used in the literature.Molecular parameters,such as the polarizability and its anisotropy,the dipole moment and its angle with the molecular long axis,were taken from semi-empirical quantum chemistry （MOCPAC/AM1） modeling.The calculated values of △ε according to the Maier-Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents.展开更多
合成了16个三氟丙炔为端基的液晶化合物,以苯甲醛衍生物与1,1,1-三氯三氟乙烷的有机锌试剂进行加成脱水成烯,再通过Suzuki偶联反应后脱去HCl制得目标产物,总产率>67%,气相色谱(GC)纯度>99.5%,通过红外光谱(IR)、核磁共振谱(NMR)...合成了16个三氟丙炔为端基的液晶化合物,以苯甲醛衍生物与1,1,1-三氯三氟乙烷的有机锌试剂进行加成脱水成烯,再通过Suzuki偶联反应后脱去HCl制得目标产物,总产率>67%,气相色谱(GC)纯度>99.5%,通过红外光谱(IR)、核磁共振谱(NMR)和质谱(MS)确定其结构。利用DSC和POM对该类化合物的热性能进行了测试,结果表明,联苯类的化合物不具有液晶相,而三联苯类的化合物具有近晶A相,且熔点随烷基链碳原子的增加呈下降趋势。物理性能测试结果表明,该类化合物的Δε值为12.61~21.94,末端三氟甲基基团和侧氟的引入可以有效的增加Δε值;Δn值0.19~0.29,随分子内苯环数目的增加而变大;γ1值为49.9~468.0 m Pa·s,随分子内苯环数量的增加而增加。化合物4n具有高Δε(>19.2)、高ε_⊥(>10.3)及低Δε/ε_⊥(<1.9)。通过模拟计算讨论了炔键位置对此类液晶材料性质的影响。该类化合物在调节混合液晶介电各向异性和双折射率方面有很好的应用价值,同时通过分子结构的改进也可以很好地应用于FFS(fringe-field switching)显示模式。展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No 60577050)
文摘Temperature dependence of ratio between dielectric anisotropy and order parameter of fluorinated nematic liquid crystal is investigated by using a semi-empirical molecular orbital package that can accurately calculate an angle between molecular dipole moment and long axis. We optimize the molecular conformations with three semi-empirical Hamiltonians AM1, PM3 and PM5, and then make a comparison between computational results and experimental measurements. It is shown that the results obtained from AM1 method are in good agreement with the measurements. The present study offers an applicable method to predict the dielectric properties of liquid crystal material.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 60578035 and 60736042)the Science Foundation of Jilin Province of China (Grant Nos 20050520 and 20050321-2)
文摘This paper investigates the average dielectric permittivity （^-ε） in the Maier-Meier theory for calculating the dielectric anisotropy （△ε） of nematic liquid crystals.For the reason that ^-ε of nematics has the same expression as the dielectric permittivity of the isotropic state,the Onsager equation for isotropic dielectric was used to calculate it.The computed ^-ε shows reasonable agreement with the results of the numerical methods used in the literature.Molecular parameters,such as the polarizability and its anisotropy,the dipole moment and its angle with the molecular long axis,were taken from semi-empirical quantum chemistry （MOCPAC/AM1） modeling.The calculated values of △ε according to the Maier-Meier equation are in good agreement with the experimental results for the investigated compounds having different core structures and polar substituents.
文摘合成了16个三氟丙炔为端基的液晶化合物,以苯甲醛衍生物与1,1,1-三氯三氟乙烷的有机锌试剂进行加成脱水成烯,再通过Suzuki偶联反应后脱去HCl制得目标产物,总产率>67%,气相色谱(GC)纯度>99.5%,通过红外光谱(IR)、核磁共振谱(NMR)和质谱(MS)确定其结构。利用DSC和POM对该类化合物的热性能进行了测试,结果表明,联苯类的化合物不具有液晶相,而三联苯类的化合物具有近晶A相,且熔点随烷基链碳原子的增加呈下降趋势。物理性能测试结果表明,该类化合物的Δε值为12.61~21.94,末端三氟甲基基团和侧氟的引入可以有效的增加Δε值;Δn值0.19~0.29,随分子内苯环数目的增加而变大;γ1值为49.9~468.0 m Pa·s,随分子内苯环数量的增加而增加。化合物4n具有高Δε(>19.2)、高ε_⊥(>10.3)及低Δε/ε_⊥(<1.9)。通过模拟计算讨论了炔键位置对此类液晶材料性质的影响。该类化合物在调节混合液晶介电各向异性和双折射率方面有很好的应用价值,同时通过分子结构的改进也可以很好地应用于FFS(fringe-field switching)显示模式。
