Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (2): 357.

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Theoretical Studies on Electronic Structures and Second-order Polarizabilities of Thiazole Derivatives

TAN Hui1, MA Xiao-Hua2, LIANG Ran1, AI Xi-Cheng1*, SUN Meng-Tao3*, ZHANG Jian-Ping1   

  1. 1. Department of Chemistry, Renmin University of China, Beijing 100872, China;
    2. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China;
    3. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • Received:2009-04-02 Online:2010-02-10 Published:2010-02-10
  • Contact: AI Xi-Cheng. E-mail: xcai@chem.ruc.edu.cn; SUN Meng-Tao. E-mail: mtsun@aphy.iphy.ac.cn
  • Supported by:

    国家自然科学基金(批准号: 20703067)资助.

Abstract:

Two thiazole-based chromophores were fully optimized with density function theory at B3LYP/6-31G(d) level. Their calculated results are in accordance with the related experiments very well. The parameters which resulted in the difference of the two chromopheres were also calculated with TD-DFT method at the same calculation level. The result indicated that the chromophore(E)-2-(5-(4-(bis(4-methoxyphenyl)amino)styryl)thiazol-2-yl)ethene-1,1,2-tricarbonitrile(TPA-Ti5-TCV) had a larger hyperpolarizability, which was mainly due to its lower ground state to first excited state bandgap caused by the regiochemistry of thiazole.

Key words: Thiazole; Electron absorption spectrum; First-order hyperpolarizability; Density functional theory

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