Electronic structures and optical properties of two anthracene derivatives  

作　　者：ZHANG Peng XIA Baohui SUN Yinghui YANG Bing TIAN Wenjing WANG Yue ZHANG Guo 

机构地区：[1]Key Laboratory for Supramolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012, China [2]Department of Chemistry, Jilin University, Changchun 130012, China [3]Department of Materials Science, Jinlin University, Changchun 130012, China

出　　处：《Chinese Science Bulletin》2006年第20期2444-2450,共7页

基　　金：the Major State Basic Research Development Program （Grant No. 2002CB613401）; the National Natural Science Foundation of China （Grant No. 20474023）;the Basic Research Project of Jilin Province （Grant No. 20050504） ; Program for Changjiang Scholars and Innovative Research Team in University （Grant No. IRT0422）.

摘　　要：The electronic structures and the optical properties of two anthracene derivatives, DBMA and DAA, are investigated by both experimental tech- niques and quantum chemical calculations. The cy- clic voltammetry and differential pulse polarograph measurement revealed that the introduction of ben- zol-imidazol and pyrrolo-pyridine group on the an- thracene block can affect the electrochemical be- havior of DBMA and DAA. Both UV/visible absorption and emission spectra of DBMA and DAA are red-shifted in contrast to the unsubstituted anthra- cene, so that the anthracene derivatives emit at blue-green region and the luminescence yields are remarkably elevated (over 90%). The B3LYP/6-31G theoretical calculations explored that the electronic structures of the anthracene derivatives are per- turbed by the side substitutes on the anthracene block, and the slight variation of the electronic struc- tures results in the enhanced electron accepting abil- ity and the decrease of the HOMO-LUMO energy gap, which is the origin of the emission to be shifted to blue-green region. The non-planar geometry struc- tures of DBMA and DAA are responsible for the ex- cellent luminescence yields.The electronic structures and the optical properties of two anthracene derivatives, DBMA and DAA, are investigated by both experimental techniques and quantum chemical calculations. The cyclic voltammetry and differential pulse polarograph measurement revealed that the introduction of ben- zol-imidazol and pyrrolo-pyridine group on the anthracene block can affect the electrochemical behavior of DBMA and DAA. Both UV/visible absorption and emission spectra of DBMA and DAA are red-shifted in contrast to the unsubstituted anthracene, so that the anthracene derivatives emit at blue-green region and the luminescence yields are remarkably elevated （over 90%）. The B3LYP/6-31G theoretical calculations explored that the electronic structures of the anthracene derivatives are perturbed by the side substitutes on the anthracene block, and the slight variation of the electronic structures results in the enhanced electron accepting ability and the decrease of the HOMO-LUMO energy gap which is the origin of the emission to be shifted to blue-green region. The non-planar geometry structures of DBMA and DAA are responsible for the excellent luminescence yields.

关 键 词：蒽衍生物 超分子结构 电化学 电子结构 紫外可见吸收 发光性能 密度函数计算 

分 类 号：O561[理学—原子与分子物理]