Scandium 2-mercaptobenzothiazolate: Synthesis, structure and electroluminescent properties

The 2-mercaptobenzothiazolate scandium complex Sc(mbt)3(THF) was obtained by the reaction of Sc[N(SiMe3)2]3 with 2-mercaptobenzothiazole in THF. The X-ray diffraction analysis has shown that three flat mbt ligands coordinated to the metal center in η2 fashion via N and exocyclic S 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(III) 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.

New scandium complex containing three flat bidentate 2-mercaptobenzothiazolates has been synthesised and characterized by analytical, X-ray diffraction and spectroscopic methods. The results are interpreted with reference to DFT calculations. The 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 and exhibits EL emission at 550 nm.Figure optionsDownload as PowerPoint slide