Morphologically controlled eco-friendly synthesis of a novel 2D Hg(II) metal-organic coordination polymer: Biological activities and DFT analysis

•A novel metal-organic coordination polymer with mercury skeleton has been designed and synthesized.•Topology, biological activities and DFT analysis of Hg-MOCP were surveried.•The morphology of Hg-MOCPS of [Hg(PicA)(N3)]n controlled by ultrasonic irradiations.•Power and time of ultrasonic (US) irradiations can control the material design shape of Hg-MOCP. A series of mercury(II) metal-organic coordination polymers (Hg-MOCPs) with a general chemical formula [Hg(PicA)(N3)]n (PicA=2-picolinic acid) were synthesized by controlling their morphology using two methods including the branched tube and sonochemical ultrasonic-assisted (US). The effects of the sonication, the reaction time, the reactant concentrations, and temperature were examined on their effects in influencing the size and morphology of the crystals. The findings have revealed that the concentrations of the reactants and the reaction time have a direct influence on the size and morphology of the crystals. However, this study found that temperature and the sonication power have no control on the size and morphology of the crystals. Hirshfeld Surface Analysis (HAS) was utilized to study the contribution of intermolecular interactions in the formation of [Hg(PicA)(N3)]n. The prepared microcrystals of MOCPs were further analyzed by SEM to ascertain the surface morphology and, PXRD, elemental analysis composition, and FT-IR spectroscopy to elucidate the functional groups of the prepared Hg-MOCPs. Also, density functional theory (DFT) calculation was used to illustrate the electronic properties of the single crystal. [Display omitted]