关键词: 噻唑类生色分子, 电子光谱, 非线性光学性质, 密度泛函理论

Abstract: Electronic spectra and second-order nonlinear optical (NLO) properties of eight thiazole chromophores were calculated by density functional theory (DFT) at B3LYP/6-31+G* level. Results showed that thiazole chromophore molecules with active hydroxy-ethyl, alkoxy-ethyl, fluoro-ethyl, and amino-ethyl groups have high β values of about 1.6×10-28 esu which are in good agreement with the available experimental results. Maximum absorption wavelengths λmax of the compounds in the gas phase ranged from 480 to 488 nm. The λmax was red-shifted as the solvent polarity increased for the thiazole chromophore molecules with an active hydroxy-ethyl group.

Key words: Thiazole chromophores, Electronic spectrum, Nonlinear optical property, Density functional theory