X-ray, optical, vibrational, electrical, and DFT study of the polymorphic structure of ethylenediammonium bis iodate α-C2H10N2(IO3)2 and β-C2H10N2(IO3)2

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

“…As we can see, the trans-configuration of EDA 2+ , which has the lower energy, is the most stable conformer. This result is in good agreement with previous studies of ethylenediammonium iodate salts [5,6]. However, the minima of energy in the current compound as shown in Fig.…”

“…as weak and medium IR bands and Raman peaks at 414-388 cm -1 and at 330-286 cm -1 with PED≥ 32%. This assignment is in good agreement with previous studies of homologous compounds [5,6,26] as well as predicted wavenumbers. with PED = 75%.…”

“…entities which contribute to the cohesion and the strengthening of the three dimension crystal network. The geometrical parameters including distances and angles of the EDA 2+ cationic and hydrogen bands depicted in Tables S4-5, respectively are comparable to those reported in similar iodate salts [5,6,23,24].…”

“…The isolated ethylenediammonium cation (EDA) 2+ has 36 fundamental vibrations, which are distributed as follows: {6 vibration modes related to each methylene group [vas (CH2), vs (CH2), δsci (CH2), ρ (CH2), δw (CH2), δt (CH2)]; 9 vibration modes related to each NH3 group [2 vas (NH3) + , vs (NH3) + , 2 δas (NH3) + , δs (NH3) + , 2 ρ (NH3) + 1τ (NH3) ] and 6 vibration modes of the NCCN skeleton [2 ν (NC), 1ν (CC), 2 δ (NCC), 1τ (CC)]}, [6]  Skeletal Vibration (NCCN)…”

“…The present work aims via the synthesis of new hybrid materials to combine the advantages of the iodate anions, which are used as building blocks to generate noncentrosymmetric structure exhibiting ferroelectric and nonlinear optical properties [4], and the EDA molecule that displays high flexibility and reactivity. In keeping more closely with the spirit of our previous study in which, the interaction of iodic acid with ethylenediammonium in aqueous solution yielded to the EBITIA [5] and the two polymorphs α-EBI and β-EBI [6], this study is set out to reinvestigate the EDA+HIO3+H2O system using a different stoichiometric ratio. This attempt gives rise to the new iodate salt, which is the ethylènediammonium bis iodate mono iodic acid crystal C2H10N2(IO3)2.HIO3 denoted as EBIMIA.…”