苯并菲衍生物盘状液晶分子的非线性光学与热力学性质

Nonlinear opticaland thermodynamic properties of triphenylene derivates discotic liquid crystal molecule

采用密度泛函理论在B3LYP/6-31G**理论水平,计算并研究苯丙炔(烯)酸酯苯并菲盘状液晶分子的偶极矩、非线性光学性质、电子光谱和热力学性质.结果显示,该分子表现出良好的非线性光学性质,其二阶和三阶非线性光学系数分别为10~4和10~6a.u.数量级.其最低能量跃迁吸收波长分别为460和474nm,对应π到π*的电子跃迁.在温度298.15 K时,苯丙炔酸酯和苯丙烯酸酯苯并菲衍生物分子的标准摩尔生成焓分别为-7317.06和-1052.68 kJ·mo1^(-1),标准摩尔生成自由能分别为-6186.91和117.00 kJ·mol ^(-1).

The dipole moment, nonlinear optical properties, electronic spectra and thermodynamic prop- erties of triphenylene with a side chain of phenylpropionyloxy or 3-phenylpropenoyloxy discotic liquid crystal molecules have been studied at B3LYP/6-31G＊＊ level with density functional theory. The results showed that triphenylene molecules with a phenylpropionyloxy or 3-phenylpropenoyloxy side chain had good nonlinear optical properties with the second-order and third-order nonlinear optical coefficients of 104 and 106 a.u. order of magnitude. The lowest energy transition absorption wavelength was 460 and 474 nm, respectively, belong to π π＊ electronic transition. At temperature 298.15 K, the standard mo- lar formation enthalpy was --7317.06 and --1052.68 kJ·mol-1 , and the standard molar free energy of formation was --6186.91 and 117.00 kJ ·mol-1 , respectively.