Publication

Abstract : Herein we describe the chemical synthesis of a novel Schiff base ligand, N,N’-(naphtalene-1,8-diyl)bis(1-phenanthren-9-yl)methanimine) (L) and its Cu(II) complexes in 2:1 ratio (2LCu) and 1:1:1 ratio (LCu8Hy) using 8- hydroxyquinoline (8Hy) as an additional bidentate ligand. Further, they were characterized using NMR, MS and IR spectroscopic techniques. Additionally, absorption and emission studies were performed. Several density functionals were assessed for the calculation of their molecular structures and electronic properties. It has also been shown that the only density functionals that confirm the “Koopmans in DFT” (KID) approximation are the range-separated hybrids (RSH), in particular, the MN12SX density functional.