物理化学学报 >> 2011, Vol. 27 >> Issue (03): 589-594.doi: 10.3866/PKU.WHXB20110303

理论与计算化学 上一篇    下一篇

取代基对3(5)-(9-蒽基)吡唑光学性质的影响

王昆鹏, 王长生   

  1. 辽宁师范大学化学化工学院, 辽宁 大连 116029
  • 收稿日期:2010-10-29 修回日期:2010-12-27 发布日期:2011-03-03
  • 通讯作者: 王长生 E-mail:chwangcs@lnnu.edu.cn
  • 基金资助:

    国家自然科学基金(20973088)和辽宁省高校创新团队基金(2007T091, 2008T106)资助项目

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).

摘要:

使用密度泛函理论(DFT)B3LYP/6-31G(d)方法优化得到了3(5)-(9-蒽基)吡唑及其衍生物的基态(S0)分子结构, 使用单激发组态相互作用(CIS)/6-31G(d)方法优化得到这些分子的第一单重激发态(S1)的几何结构, 并使用含时密度泛函理论(TD-DFT)B3LYP/6-311++G(d,p)方法计算了它们的吸收和发射光谱. 计算结果表明, 与3(5)-(9-蒽基)吡唑相比, 无论取代基是吸电子基团还是供电子基团, 衍生物的吸收和发射峰均发生红移, 并且当取代基―R=―BH2, ―CCl3, ―CHO, ―NH2时衍生物有较长的吸收波长和发射波长.

关键词: 吸收光谱, 荧光发射光谱, 3(5)-(9-蒽基)吡唑, 激发态

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