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高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (4): 776-781.doi: 10.1007/s40242-013-2462-7

• Articles • 上一篇    下一篇

Absorption and Fluorescence Emission Spectra of Molecules Containing Azo and/or Oxadiazole Units

WANG Chang-sheng, YU Nan, LIU Peng   

  1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, P. R. China
  • 收稿日期:2012-11-29 修回日期:2013-01-06 出版日期:2013-08-01 发布日期:2013-07-15
  • 通讯作者: WANG Chang-sheng E-mail:chwangcs@lnnu.edu.cn
  • 基金资助:

    Supported by the National Natural Science Foundation of China(Nos.21173109, 21133005), the Specialized Research Fund for the Doctoral Program of Higher Education of China(No.20102136110001) and the Program for Liaoning Excellent Talents in University, China(No.LR2012037).

Absorption and Fluorescence Emission Spectra of Molecules Containing Azo and/or Oxadiazole Units

WANG Chang-sheng, YU Nan, LIU Peng   

  1. School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, P. R. China
  • Received:2012-11-29 Revised:2013-01-06 Online:2013-08-01 Published:2013-07-15
  • Contact: WANG Chang-sheng E-mail:chwangcs@lnnu.edu.cn
  • Supported by:

    Supported by the National Natural Science Foundation of China(Nos.21173109, 21133005), the Specialized Research Fund for the Doctoral Program of Higher Education of China(No.20102136110001) and the Program for Liaoning Excellent Talents in University, China(No.LR2012037).

摘要：

The ground state structures of a series of organic molecules containing azo and/or oxadiazole units were obtained by means of density functional theory B3LYP/6-31G(d) method. The first singlet excited state structures were optimized by virtue of singlet-excitation configuration interaction CIS/6-31G(d) method. The absorption and fluorescence emission spectra were then evaluated via the time-dependent density functional theory B3LYP and PBE1PBE methods with 6-311++G(3df,2p) basis set. The calculation results show that compared with those of their parent molecules A-H, B-H, C-H, D-H, the absorption and emission wavelength values of all the derivatives show red shifts. The derivatives containing both the oxadiazole and methoxyl units are good candidates for longer absorption wavelength materials. The effects of azo, oxadiazole, and methoxyl units on the absorption and emission wavelength were discussed.

关键词: Azo, Azobenzene, Oxadiazole, Absorption spectrum, Fluorescence emission spectrum, Excited state

Abstract:

The ground state structures of a series of organic molecules containing azo and/or oxadiazole units were obtained by means of density functional theory B3LYP/6-31G(d) method. The first singlet excited state structures were optimized by virtue of singlet-excitation configuration interaction CIS/6-31G(d) method. The absorption and fluorescence emission spectra were then evaluated via the time-dependent density functional theory B3LYP and PBE1PBE methods with 6-311++G(3df,2p) basis set. The calculation results show that compared with those of their parent molecules A-H, B-H, C-H, D-H, the absorption and emission wavelength values of all the derivatives show red shifts. The derivatives containing both the oxadiazole and methoxyl units are good candidates for longer absorption wavelength materials. The effects of azo, oxadiazole, and methoxyl units on the absorption and emission wavelength were discussed.

Key words: Azo, Azobenzene, Oxadiazole, Absorption spectrum, Fluorescence emission spectrum, Excited state