Proton conducting system (ImH2)2SeO4·2H2O investigated with vibrational spectroscopy

Sylwia Zięba; Adam Mizera; Katarzyna Pogorzelec-Glaser; Andrzej Łapiński

doi:10.1016/j.saa.2017.02.049

Proton conducting system (ImH₂)₂SeO₄·2H₂O investigated with vibrational spectroscopy

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jun 5:180:224-233. doi: 10.1016/j.saa.2017.02.049. Epub 2017 Feb 28.

Authors

Sylwia Zięba¹, Adam Mizera¹, Katarzyna Pogorzelec-Glaser², Andrzej Łapiński³

Affiliations

¹ Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland; Poznan University of Technology, Piotrowo 3, 60-965 Poznań, Poland.
² Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland.
³ Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland. Electronic address: [email protected].

PMID: 28315619
DOI: 10.1016/j.saa.2017.02.049

Abstract

Imidazolium selenate dihydrate (ImH₂)₂SeO₄·2H₂O crystals have been investigated using Raman and IR spectroscopy. Experimental data were supported by the quantum-chemical calculations (DFT), Hirshfield surfaces and fingerprint plots analysis, and Bader theory calculations. The imidazolium selenate dihydrate crystal exhibits high proton conductivity of the order of ~10^-1S/m at T=333K. The spectra of this compound are dominated by bands related to the lattice modes, the internal vibrations of the protonated imidazole cation, selenate anion, water molecules, and hydrogen bonds network. For the imidazolium selenate dihydrate crystal, the formal classification of the fundamental modes has been carried out.

Keywords: DFT calculations; Hydrogen bonding; IR and Raman spectroscopy; Imidazolium selenate dihydrate; Proton conductors.