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Citation: YOU Xiao-Li, XU Bu-Yi, LI Quan, ZHAO Ke-Qing. Electronic Spectra and Nonlinear Optical Properties of Thiazole Chromophores[J]. Acta Physico-Chimica Sinica, ;2009, 25(02): 314-318. doi: 10.3866/PKU.WHXB20090220 shu

Electronic Spectra and Nonlinear Optical Properties of Thiazole Chromophores

1.
College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, P. R. China

Received Date: 17 September 2008
Available Online: 22 December 2008

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 od 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.
- Thiazole chromophores; Electronic spectrum; Nonlinear optical property; Density functional theory
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