DFT study and crystal structure analysis of a new nano-structure five coordinated Hg(II) complex involving C–H⋯O, N⋯O and π⋯π interactions in a supra-molecular structure

• The template synthesis and structural analysis of a new HgLI2 complex is reported.
• The mercury complex crystallizes in the triclinic system with space group of P1¯.
• Distorted trigonal bipyramidal geometry around the mercury(II) center is observed.
• C–H⋯O, N⋯O and π⋯π interactions causes a supramolecular network in the solid-state.
• DFT study at the B3LYP/LanL2DZ level of theory on the complex structure was carried out.

In this research, template synthesis and crystal structure of a new HgLI2 complex are presented (L = N1-(4-nitrobenzylidene)-N2-(2-((E)-(4-nitrobenzylidene)amino)ethyl)ethane-1,2-diamine). The mercury complex crystallizes in the triclinic system with space group of P1¯. The crystal structure of the complex shows a distorted trigonal bipyramidal geometry around the mercury(II) center; including two I and an N atoms of Schiff base ligand in equatorial plane and two iminic N atoms in axial positions. Two five membered mercury containing rings [Hg(–N–C–C–N–)] are found in the structure. Some C–H⋯O, N⋯O and π⋯π intermolecular interactions causes a supra-molecular network in the solid-state. In addition to crystal structure analysis, density functional theory (DFT) study at the B3LYP/LanL2DZ level of theory has been also performed on the structure. Thereafter some theoretical structural and spectral data were compared with experimental results. Furthermore, total energy levels of HOMO and LUMO orbitals, molecular electrostatic potential, Mullikan atomic charges, thermodynamic and polarizability properties of the complex were calculated. Finally the mercury complex was prepared in nano-structure size confirmed by SEM and XRD analyses. The particles size of the titled complex was evaluated under 40 nm based on Sherrer’s formula.

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