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中文摘要：
在密度泛函理论B3LYP/6-31G＊水平上计算对苯二甲酸二苯酯类液晶化合物分子的几何结构、振动光谱、电子光谱和非线性光学性质,分析讨论端接基对其光谱与非线性光学性质的影响.结果表明,端接基的引入对该类分子的几何结构影响不大.烷氧基的链长对分子振动光谱的影响很小,端基引入CN时,C=O的伸缩振动频率蓝移9cm^-1.TD-DFT计算表明,最大吸收光谱源于分子中HOMO→LUMO的π→π＊跃迁,对应的最大吸收波长值在313～375nm之间,属于紫外区.端接强供电子基团可以提高分子的二阶非线性光学性质.
英文摘要：
Theoretical study on diphenyl terephthalate molecules has been carried out at B3LYP/6-31＋G＊ level to obtain optimized equilibrium structures, vibrational spectra, electronic spectra and nonlinear optical properties. The effects of 4-substituting terminal groups on the spectra and nonlinear optical properties have been discussed. The results show that the introduction of 4-substituting terminal groups has little effect on the structure. The length of alkyl chains has little effect on the vibrational spectra. The introduction of CN makes C=O stretching vibration frequencies blue-shifted 9 cm^-1. The first excited state electronic transition energy has been calculated using time-dependent density functional theory. The results show that the largest absorption spectra of the title compounds were obtained from the π→π＊ electron transition from the highest occupied molecular orbital to the lowest unoccupied molecular orbital, and λmax was obtained in 313～375 nm, belonging to the UV absorption area. The introduction of a strong electron-donor group results in enlarging the second-order nonlinear optical properties.
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