Characterization of a New Hybrid Compound (C3H8N6)2ZnCl4·2Cl: X‑ray Structure, Hirshfeld Surface, Vibrational, Thermal Stability, Dielectric Relaxation, and Electrical Conductivity

Abstract

[EN]A novel organic-inorganic material (C3H8N6)2ZnCl4.2Cl was synthesized via the slow evaporation approach and subjected to extensive characterization. Techniques involving X-ray diffraction, SEM/EDX, Hirshfeld surface examination, IR/ Raman spectroscopy, thermal behavior (TG/DTG/SDTA and DSC), electric and dielectric studies were applied. Examination of the crystal structure reveals that the synthesized material adopts a monoclinic system, particularly belonging to the P21/c space group with unit cell parameters a= 11.7274(3) Å, b= 6.2155(2) Å, c= 25.7877(8) Å, β= 94.27(1)°, V= 1874.50(4) Å^3 and Z = 4. Purity confirmation was established via X-ray powder diffraction analysis. Composition verification was conducted using semi-quantitative EDXS analysis. The asymmetric unit comprises isolated tetrachlorozincate [ZnCl4]2- anions, two (C3H8N6)2+ organic cations, and two free chlorine atoms, forming a 0D anionic network. N-H⋯Cl and N-H⋯N hydrogen bonding combined to form a 2D hydrogen-bonded network maintaining crystal stability. Hirshfeld surface analysis elucidated intermolecular interactions, supported by 2D fingerprint plots. IR and Raman spectra analysis corroborated compound characteristics at room temperature. Thermal analysis revealed two phase transitions at 343 K and 358 K, consistent with dielectric studies. Impedance spectroscopy highlighted the compound's electrical properties, confirming thermal transitions. Conductivity studies exhibited Arrhenius behavior. Frequency-dependent dielectric constant variations and modulus studies underscored grain and grain boundary effects, confirming effective protonic conduction in the material.