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

作     者：WANG Chang-sheng YU Nan LIU Peng 

作者机构：School of Chemistry and Chemical Engineering Liaoning Normal University Dalian 116029 P. R. China 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2013年第29卷第4期

页      面：776-781页

核心收录：

学科分类：08[工学] 09[农学] 0901[农学-作物学] 0803[工学-光学工程] 

基　　金：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) 

主　　题：Azo Azobenzene Oxadiazole Absorption spectrum Fluorescence emission spectrum Excited state 

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/6-3IG（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 6-31 l＋＋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.