物理化学学报 >> 2009, Vol. 25 >> Issue (02): 314-318.doi: 10.3866/PKU.WHXB20090220

研究论文 上一篇    下一篇

噻唑类生色分子的电子光谱和非线性光学性质

游晓莉; 徐布一; 李权; 赵可清   

  1. 四川师范大学化学与材料科学学院, 成都 610066
  • 收稿日期:2008-09-17 修回日期:2008-11-03 发布日期:2009-01-16
  • 通讯作者: 李权 E-mail:liquan6688@163.com

Electronic Spectra and Nonlinear Optical Properties of Thiazole Chromophores

YOU Xiao-Li; XU Bu-Yi; LI Quan; ZHAO Ke-Qing   

  1. College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, P. R. China
  • Received:2008-09-17 Revised:2008-11-03 Published:2009-01-16
  • Contact: LI Quan E-mail:liquan6688@163.com

摘要: 在B3LYP/6-31+G*水平上对八种噻唑类生色分子的电子光谱与二阶非线性光学性质茁进行计算研究. 结果表明, 含羟乙基、烷氧乙基、氟乙基和氨乙基活性基团的噻唑类分子具有大的β值, 为1.6×10-28 esu左右, 与实验结果基本一致. 气相中的最大吸收波长λmax位于480-488 nm范围内. 含羟乙基活性基团的噻唑分子, 随溶剂极性增大, λmax有红移趋势.

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

MSC2000: 

  • O641