Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (03): 589-594.doi: 10.3866/PKU.WHXB20110303

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Effect of Substituents on the Optical Properties of 3(5)-(9-Anthryl) Pyrazole

WANG Kun-Peng, WANG Chang-Sheng   

  1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China
  • Received:2010-10-29 Revised:2010-12-27 Published:2011-03-03
  • Contact: WANG Chang-Sheng E-mail:chwangcs@lnnu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20973088) and Research Fund of the Educational Department of Liaoning Province, China (2007T091, 2008T106).

Abstract:

The ground state (S0) structures of 3(5)-(9-anthryl) pyrazole and its derivatives were obtained using the density functional theory (DFT) B3LYP/6-31G(d) method. The first singlet excited state (S1) structures were optimized using the singlet-excitation configuration interaction (CIS)/6-31G(d) method. The absorption and emission spectra were then evaluated using the time-dependent density functional theory (TD-DFT) B3LYP method with the 6-311++G(d,p) basis set. Our calculation results reveal that for all the derivatives (electron-withdrawing groups or electron-donating groups) the calculated absorption and fluorescence emission wavelength values all show red shifts compared with the parent 3(5)-(9-anthryl) pyrazole. We also find that compared with the parent 3(5)-(9-anthryl) pyrazole, the derivatives with ―R=―BH2, ―CCl3, ―CHO, ―NH2 are good candidates for longer absorption wavelength materials and for longer fluorescence emission wavelength materials.

Key words: Absorption spectrum, Fluorescence emission spectrum, 3(5)-(9-Anthryl) pyrazole, Excited state

MSC2000: 

  • O641