An extensive investigation of the electric-dielectric characteristics, UV-visible analysis, and crystal structure of a newly created hybrid material 1.4-dimethylpiperazine-1.4-diium hexachlorodimercurate (II) (C ₆ H ₁₆ N ₂ )Hg ₂ Cl ₆

In this study, we present the synthesis, structural characterization and multifunctional properties of a novel organic-inorganic hybrid compound: 1.4-dimethylpiperazine-1.4-diium hexachlorodimercurate (II) (C6H16N2)Hg2Cl6. The compound was successfully synthesized via slow evaporation with a satisfactory yield.single-crystal X-ray diffraction (SC-XRD) analysis revealed that the compound crystallizes in the monoclinic system P21/c and consists of alternating organic cations and inorganic [Hg2Cl6]2- anions that are interconnected through hydrogen bonding interactions. Hirshfeld surface analysis confirms that Cl…H/H…Cl interactions dominate the crystal packaging.Experimental FT-IR spectra are in good agreement with DFT calculations performed at the B3LYP/LanL2DZ level, confirming the reliability of the optimized structure. Photoluminescence analysis shows characteristic emission bands attributed to ligand-to-metal charge transfer transitions.Thermal analysis indicates that the compound is stable up to 325 K, and electrical and dielectric investigations reveal semiconducting behavior governed by thermally activated conduction and non-Debye relaxation processes. These are well described by the Maxwell-Wagner model and Jonscher’s universal power law.Additionally, the compound exhibits notable antioxidant activity, highlighting its potential for multifunctional applications. The combination of these structural optical, electrical and biological properties makes this material a promising candidate for optoelectronic and functional material applications.