DFT study and thermal behaviour of some new synthesized nano-structure four coordinated mercury complexes

Three new four coordinated mercury complexes have been synthesized and characterized by molar conductance measurements, FTIR, UV, 1H and13C NMR. The resulting data from spectral investigation well confirmed formation of an imidazolidine ring in the complexes structure. Furthermore some activation kinetic parameters were calculated based on TG/DTA plots by use of coats – Redfern relation. Molecular structures of complexes have been optimized at the B3LYP/LANL2DZ level of theory. Accordingly some theoretical thermodynamical and/or structural parameters such as HF-energy, Gibbs free energy, enthalpy, selected bond distances, bond angles and torsion angles of optimized structures are presented. Also nanostructure size of some titled mercury coordination compounds have been prepared by the reaction of ligand and mercury salts under ultrasonic conditions. The nanostructure size of the complexes was confirmed by XRD patterns and scanning electron microscopy.