Crystal structure, vibrational, electrical, optical and DFT study of C2H10N2(IO3)2.HIO3

The reinvestigation of the EDA–HIO3–H2O system using a different stoichiometric ratio gives rise to a new iodate salt C2H10N2(IO3)2.HIO3 denoted as EBIMIA. In this study, we reported the structural properties of ethylenediammonium bis iodate mono iodic acid using X-ray powder and single crystal diffraction at room temperature. The Hirshfeld and the potential energy surface analysis reveal that I⋯O and N–H⋯O are the most noticeable interactions that took place inside the crystal and contribute to the cohesion and stability of the synthesized compound. The DSC measurement shows that this iodate salt undergoes two structural phase transitions, the first occurs at T = 290 K while the second occurs at T = 363 K. However, the dielectric analysis confirms only the second transition because it lies in the studied temperature domain 338–413K. Besides, the impedance data obey a circuit model consisting of a parallel combination of a bulk resistance and CPE. The frequency dispersion of the conductivity follows Jonscher’s law and the charge carrier transport may be interpreted using the correlation barrier hopping mechanism (CBH). Finally, the electronic properties and the vibrational analysis of this novel iodate salt are studied using DFT and compared to the experimental data given by the FT-IR, Raman and UV–visible spectroscopies. [Display omitted] •Crystal structure of a new iodate salt denoted as EBIMIA is reported.•Dielectric properties and phase transition have been studied over 338–413 K.•Vibrational, optical and electronic properties of EBIMIA were determined.•DFT calculation of band gap energy, band structure, DOS and FMOs.