Theoretical Study Of The Electronic Spectrum Property Of Complex With 8-hydroxyquinoline Boron

The study of organic electron luminescent material has been paid more and more widely attention recently. Most of researches concerning organic functional material indicate that organic ligand plays an important role in its complex. As significant electron transport material and emitting layer, the luminescent properties of Tris-8-hydroxyquinolate-aluminum and its ligand, 8-hydroxyquinolate, have been investigated in many works. Complex with 8-hydroxyquinolate boron, similar to Tris-8-hydroxyquinolate-aluminum, has similar spectroscopic property and higher quantum efficiency. Recently, Complex with 8-hydroxyquinolate boron has been paid widely attention in experiment and theory. Just for excited-state formation plays intrinsic role in organic light-emitting diode (OLED) devices, the excited state properties of Complex with 8-hydroxyquinolate boron may be of greater significance. The luminescent spectrum of Complex with 8-hydroxyquinolate boron has been measured in experiment. In theory, the methods of time-dependent density functional theory (TD-DFT) , single-excitation configuration interaction (CIS), and ZINDO with the hybrid B3LYP functional and the medium-sized polarized split-valence 6-31G(d) basis set were used to calculate spectrum properties of Complex with 8-hydroxyquinolate boron. It is found that TD-DFT is a good method to predict the spectrum properties of Complex with 8-hydroxyquinolate boron. We optimize the geometry structure of Complex with 8-hydroxyquinolate boron in ground state with ab initio HF and TD-DFT method. On the basis of the optimized geometry structure, electronic spectrum of the excited state have been calculated in TD-DFT and CIS in order to discuss the relation between the electron transition mechanism and the spectrum properties. It is found that the emissions of Complex with 8-hydroxyquinolate boron originate from the electronic π→π~+ transitions within the 8-hydroxyquinoline ligands. That means that one might tune the emission wavelengths and improve charge transfer properties through the effect of substituent on the 8-hydroxyquinoline ligand. And one can predict the emission wavelengths of Ph2Bq and its derivatives through studying the emission wavelengths of QH and its derivatives...