A mononuclear zinc complex with a diamine: Synthesis, characterization, self assembly, luminescence property and DFT calculations

Abstract

A zinc complex with a N2O2 donor diamine is synthesized and its fluorescence property is explored. The hydrogen bonding environment in its solid state structure is well supported qualitatively and quantitatively with the help of Reduced Density Gradient (RDG) based NCI (non-covalent interactions) index calculation and AIM analyses. Also, the physical nature of other weak non-covalent interactions in the complex is examined. The absorption and emission properties of the complex are explained using density functional theory (DFT) calculations. Analysis of the natural transition orbitals (NTO) shows that the excited state can be mainly characterized by an intra-ligand charge transfer (ILCT) transition within a diamine from the highest-occupied NTO (hole) to the lowest-unoccupied NTO (electron).