|
Title
|
|
|
|
Crystal structure, vibrational, electrical, optical and DFT study of C₂H₁0N₂(IO₃)₂.HIO₃
|
|
|
Author
|
|
|
|
|
|
|
Abstract
|
|
|
|
| The reinvestigation of the EDA-HIO3-H2O system using a different stoichiometric ratio gives rise to a new iodate salt C2H10N2(IO3)(2 center dot)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 center dot center dot center dot O and N-H center dot center dot center dot 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. (C) 2020 Elsevier B.V. All rights reserved. |
|
|
|
Language
|
|
|
|
English
|
|
|
Source (journal)
|
|
|
|
Journal of molecular structure. - Amsterdam
|
|
|
Publication
|
|
|
|
Amsterdam
:
2020
|
|
|
ISSN
|
|
|
|
0022-2860
|
|
|
DOI
|
|
|
|
10.1016/J.MOLSTRUC.2020.128254
|
|
|
Volume/pages
|
|
|
|
1215
(2020)
, p. 1-12
|
|
|
Article Reference
|
|
|
|
128254
|
|
|
ISI
|
|
|
|
000537221300012
|
|
|
Medium
|
|
|
|
E-only publicatie
|
|
|
Full text (Publisher's DOI)
|
|
|
|
|
|
|
Full text (open access)
|
|
|
|
|
|
|
Full text (publisher's version - intranet only)
|
|
|
|
|
|