中文摘要：

采用含时密度泛函理论（TDDFT）B3LYP对5个吐昔烯及其衍生物分子的吸收光谱进行理论计算．结果表明，该5个分子的吸收波长在281～307nm范围内，属于近紫外区．使用有限场（FF）方法理论计算5个化合物分子的非线性光学（NLO）性质．结果显示，吐昔烯分子引入烷氧基将明显增大二阶和三阶非线性光学性质（β0和Y值），此类化合物分子的三阶非线性光学性质明显优于二阶非线性光学性质．

英文摘要：

The B3LYP method in TD-DFT theory was used to investigate the absorption spectra of five truxene derivatives molecules. The results indicate that the absorption wavelength of the five compounds molecules are around in the near ultraviolet region of 281-307 nm. The finite field method （FF） was used to investigate the nonlinear optical properties of the five compounds molecules. The results show that the second-order or third-order nonlinear optical properties（β0 and yvalue） are obviously increased because of the introduction of alkoxy chain to truxene, and the third-order nonlinear optical properties of these compounds molecules are obviously superior to the second-order nonlinear optical properties.