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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
- Source :
- Structural Chemistry. 30:1911-1928
- Publication Year :
- 2019
- Publisher :
- Springer Science and Business Media LLC, 2019.
-
Abstract
- The interaction of ethylenediamine with iodic acid by the slow evaporation method at room temperature gives rise to the crystals of α-C2H10N2(IO3)2 and β-C2H10N2(IO3)2 denoted as α-EBI and β-EBI, respectively. The acentric crystal structures of both polymorphs that consist of [C2H10N2]2+ cations and [IO3]− anions connected together by N–H…O hydrogen bonds are discussed and compared. The optical properties of both polymorphs were determined using UV-vis diffuse reflectance spectroscopy (DRS) showing a wide transparency windows. The DFT calculations using the mixed B3PW91/[6–31 + (d, p), LanL2Dz] basis set of optimized geometries, dipole moment (μ), polarizability (α), first static hyperpolarizability (β), and population analysis were also reported. The experimental and theoretical IR and Raman spectra were compared, and the careful and complete assignment of the vibrational motions of both compounds was undertaken with the aid of potential energy distribution (PED) analysis. DSC and AC conductivity analysis revealed that α-C2H10N2(IO3)2 and β-C2H10N2(IO3)2 undergo a first-order phase transition around 360 K. The electrical σtot (ω, T) conductivity obeyed to Jonscher’s power law and the temperature dependence of the S(T) parameter showed that the electrical conductivity of both polymorph phases might be treated using the correlated barrier hopping (CBH) model.
- Subjects :
- education.field_of_study
010405 organic chemistry
Chemistry
Population
Hyperpolarizability
Crystal structure
Conductivity
Iodic acid
010402 general chemistry
Condensed Matter Physics
01 natural sciences
0104 chemical sciences
chemistry.chemical_compound
symbols.namesake
Polarizability
symbols
Physical chemistry
Physical and Theoretical Chemistry
education
Raman spectroscopy
Iodate
Subjects
Details
- ISSN :
- 15729001 and 10400400
- Volume :
- 30
- Database :
- OpenAIRE
- Journal :
- Structural Chemistry
- Accession number :
- edsair.doi...........3a3b92ec608b61be48a3009a8999453f