Structure, vibrational, electrical and optical study of [C2H10N2] (IO3)2·4HIO3

Abstract The iodate salt [C 2 H 10 N 2 ](IO 3 ) 2 ·4HIO 3 denoted as EBITIA, was synthesized at this first time by A. M. Petrosyan et al. during the investigation the system C 2 H 8 N 2 HIO 3 H 2 O. In their study authors, have characterized the compound using iodometric titration and IR spectroscopy to determine its stocheometric composition. Later, K. Saidi et al. have studied the structural properties of the EBITIA crystal using X-ray single crystal diffraction at room temperature. In this work, this iodate salt was reproduced and was analyzed using the X-ray powder diffraction showing that the crystal structure of this compound corresponds well to the structrural model of the EBITIA. Variable temperature X-ray powder diffraction (VT-XRPD), 13 C NMR, DSC and complex impedance spectroscopy (CIS) investigation were undertaken and show that the EBITIA is stable at the temperature range 303–393 K. The temperature dependence of both bulk and DC conductivities follow the Arrhenius law and the impedance data were fitted to an adequate equivalent circuit model consisting of a parallel combination of a bulk resistance and CPE. The near values of activation energies obtained from the conductivity and impedance measurements suggested that the electrical conductivity in the EBITIA may be due to the ion hopping mechanism. Moreover, the DFT calculation of the optimized geometries, vibrational wavenumbers, FOM's and Mulliken charge were also reported and were in better agreement with experiments. The complete, precise and reliable assignments of the fundamental vibrational modes were performed with the aid of potential energy distribution (PED). The optical properties of the compound were also studied using diffuse reflectance (DRS) and fluorescence spectroscopy.