Geometry, Electronic Structure, and Related Properties of Dye Sensitizer： 3,4-bis[1- （carboxymethyl）-3-indolyl]- 1 H-pyrrole-2,5-dione  

作　　者：Cai-rong Zhang You-zhi Wu Yu-hong Chen Yu-tian Ding Ding-jun Zhang Hong-shan Chen 

机构地区：[1]Department of Applied Physics, Lanzhou University of Technology, Lanzhou 730050, China [2]School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 China [3]College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 China

出　　处：《Chinese Journal of Chemical Physics》2009年第1期63-68,共6页化学物理学报（英文）

基　　金：ACKNOWLEDGMENTS This work was supported by the NationM NaturM Science Foundation of China （No. 10647006）, the Prominent Youth Foundation （No.Q200704） and the Scientific Developmental Foundation of Lanzhou University of Technology. Cai-rong Zhang would like to thank Professor Wan-zhen Liang （USTC）, and the Gansu Supercomputer Center is also appreciated.

摘　　要：The geometry, electronic structure, polarizability and hyperpolarizability of dye sensitizer 3,4-bis[1-（carboxymethyl）-3-indolyl]-1H-pyrrole-2,5-dione （BIMCOOH） were studied using density functional theory （DFT） with hybrid functional B3LYP, and the electronic absorption spectra were investigated using semi-empirical quantum chemical method ZINDO-1 and time-dependent DFT （TDDFT）. The results of natural bond orbital suggest that the natural charges of the dione, indole, and acetic groups are about 0.15e, -0.29e, and 0.44e, respectively. The calculated isotropic polarizability, polarizability anisotropy invariant and hyperpolarizability are 305.4, 188.3, and 1155.4 a.u., respectively. The electronic absorption spectral features in visible and near-UV region were assigned to the π→π^＊ transition due to the qualitative agreement between the experiment and the TDDFT calculations, and the transitions of the excited states 9-11 related to photoinduced intramolecular charge transfer processes. The analysis of electronic structure and UV-Vis absorption indicates that the indole groups primarily contributed sensitization of photo-to-currency conversion processes, and the interracial electron transfer between semiconductor TiO2 electrode and dye sensitizer BIMCOOH are electron injection processes from excited states of the dyes to the semiconductor conduction band.

关 键 词：Dye sensitizer Electronic structure Density functional theory Absorption spectrum 

分 类 号：O613.71[理学—无机化学] O437[理学—化学]