DFT Study of Bridge Atom Dependence of Absorption and Emitting Wavelength of Tridentate Ligand Chelates of Aluminum

摘要

The energy band structures of two promising organic light-emitting compounds,Al(Saph-q) [(salicylidene-o-aminophenolato) (8-quinolinoato) aluminum] and Al(azb-q) [(o,0'-dihydroxyazobenzene) (8-quinolinoato)aluminum],were investigated using the approaches of density functional theory (DFT) at the B3LYP/ 6-31G*//3-21G* level,and the projected density of states (PDOS).The predicted maximum absorption wavelengths,392 nm for Al(Saph-q) and 496 nm for Al(azb-q),were in good agreement with the experimentally determined,420 nm and 504 nm.The different bridge atoms make considerable varieties of the frontier orbitals.The results were reasonably expounded via a detailed analysis of the electronic structure.