Synthesis, photoluminescence, solvatochromism and theoretical study of heteroleptic Zn(II) metal complexes

Abstract

To develop a low cost, nontoxic and energy efficient emitters for OLEDs applications is of crucial importance, in view of this here we reported the heteroleptic complexes of Zn(II) with 8-hydroxyquinoline and its derivatives with various pyrazolone derivatives were synthesized and characterized to investigates the photo physical and electrochemical properties to find its suitability for alternative emitter materials for OLEDs applications. The absorption, emission and cyclic voltammetry performance of the complexes have also been evaluated. All the compounds were shows good PL in the range of 530–549 nm. The band gap, Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) were in the range of 2.64–2.71 eV and (−5.2) and (−2.5) eV respectively. It indicates the suitability of these complexes as emissive materials for fabrication of OLEDs. Further the complexes show good thermal stability at higher temperature. The frontier molecular orbitals (FMO) energy levels and geometrical structures were optimized using density functional theory (DFT) with B3LYP/6-31G* basis set.