Luminescent organic/organometallic compounds have attracted much attention recently because of their applications to electroluminescent display. The most well-known example of such chelate compounds is Alq3, q＝deprotonated 8-hydroxyquinoline, a green emitter and an electron transporter in organic EL devices. The structures of zinc complex with 8-thiolquinoline anion [Zn(tq)2] and its derivatives were optimized in the ground state using ab initio HF and B3LYP methods, and absorption spectra based on the above structures were obtained by the time-dependent density functional theory (TD-DFT) by the B3LYP method with the 6-31＋G(d) basis set. At the same time, the molecular structure of the first singlet excited state for Zn(tq)2 and its derivatives was optimized by CIS/6-31G(d), and the EL peak could be obtained by the emission spectrum with TD-B3LYP/6-31G(d) method. The calculated results indicated that the luminescence originates from the electronic transition from the thiophenol ring to the pyridine ring. The calculated results of absorption spectrum and emission spectrum for zinc complex with 8-thiolquinoline anion and its derivatives have good agreement with the experimental data. All compounds are excellent electron-transporting materials, luminescence wave bands of which can be tuned by different metals and substituent on the ligand of 8-thiolquinoline anion.
李小兵,王学业,禹新良,高进伟,朱卫国. 8-巯基喹啉阴离子的锌配合物及其衍生物的电子光谱性质的含时密度泛函理论研究[J]. 化学学报, 2006, 64(3): 208-212.
LI Xiao-Bing, WANG Xue-Ye*, YU Xin-Liang, GAO Jin-Wei, ZHU Wei-Guo. TD-DFT Study on Electronic Spectrum Properties of Zinc Complex with 8-Thiolquinoline Anion and Its Derivatives. Acta Chimica Sinica, 2006, 64(3): 208-212.