A new Hg(II) hybrid compound (C6H9N2)[Hg6Cl13]•H2O elaboration, crystal structure, spectroscopic, thermal, and DFT theoretical calculations

Slow evaporation, at ambient temperature, reaction has produced a novel polymeric mercury (II) hybrid, ethylpyrazinium-tridecachloro-mercurate(II) monohydrate (C6H9N2)[Hg6Cl13]center dot H2O. The atomic structure can be characterized as layers of [Hg6Cl13](-) anions, water molecules, and nitrogen atoms linked by O-H...Cl hydrogen bonds, with the organic cations positioned among the inorganic layers and linked by N-H...O and C-H...Cl H-Bonds. Hydrogen bond strength and inter-contacts quantification were discussed using Hirshfeld surface analysis. It shows that 46.1% of the crystal structure's stability is due to hydrogen bonding interaction of type H...Cl/Cl...H. The SEM/EDX analyses were carried out. Through the use of infrared spectroscopy, the vibrational characteristics of the material were studied and the assignments were accomplished by help of DFT calculations. The electrical properties, such as HOMO and LUMO levels, have been described. Finally, TG-DTA analysis was used to investigate the thermal behavior. [GRAPHICS] .