Elaboration, crystal structure, characterization and DFT calculation of a new Hg(II) inorganic-organic hybrid salt [C6H16N2O]HgCl4

Abstract

The crystal structure of new organic-inorganic hybrid (2-hydroxyethyl)piperazine-1,4-diiumtetrachloromercurate (II), [C6H16N2O]HgCl4, was determined by X-ray diffraction analysis. In the atomic arrangement, the different entities are held together through N-H⋯Cl, C-H⋯Cl and O-H⋯Cl hydrogen bonds to form ribbons. The powder XRD pattern was in good relation with the results of single crystal structure analysis. This compound was also investigated by scanning electronic microscopy, energy-dispersive X-ray, infrared spectroscopy and differential thermal analysis. DFT calculations allowed the attribution of the IR bands. Intermolecular interactions were investigated by Hirshfeld surfaces. The thermal analysis shows that this compound is stable below 380 ​K.