Scandium 2-mercaptobenzothiazolate: Synthesis, structure and electroluminescent properties

摘要

The 2-mercaptobenzothiazolate scandium complex Sc(mbt)(3)(THF) was obtained by the reaction of Sc[N(SiMe3)(2)](3) with 2-mercaptobenzothiazole in THE The X-ray diffraction analysis has shown that three flat mbt ligands coordinated to the metal center in eta(2) fashion via N and exocyclic 5 atoms. To investigate the electronic structure and to interpret its electronic absorption and emission spectra, quantum chemical calculations of the complex at the B3LYP/TZVP DFT level have been performed with use of the Gaussian03 package. It was found that three higher occupied MO's of the complex are ligand-localized while lower vacant MO's contain a significant metal d contribution. Sc(Ill) complex was used as the emitter in the two-layer device with the configuration of indium tin oxide/N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine/Sc(mbt)(3)/Yb, which exhibits EL emission at 550 nm.