Vibrational Spectroscopic Properties of a [C(NH_2)_3]_4Cl_2SO_4 Ferroelectric Crystal - An Experimental and Theoretical Study

• Authors: D. Podsiadła , O. Czupiński , D. Dudzic , Z. Czapla
• Languages of publication: EN

Abstracts

EN

Tetraguanidinium dichloride-sulphate crystal, [C(NH_2)_3]_4Cl_2SO_4, abbreviated as G_4Cl_2SO_4 was investigated. The vibrational infrared spectra of powdered G_4Cl_2SO_4 crystal in Nujol mull were studied in the wide range of temperature, from 298 K to 377 K. This temperature range contains all the phases in the crystal (named III, II, I on heating, respectively). The temperature changes of wavenumbers, centre of gravity, and intensity of the bands were analyzed to clarify the molecular mechanism of the phase transitions. It was shown that in cooling from 377 K to 313 K the phase II is the same as the room temperature phase. Information about hydrogen bonds was obtained. The time dependence of internal vibrations at 356 K was observed and it was connected with slow transition III → II. For more detailed band assignment Raman spectrum at room temperature, at ferroelectric phase was carried out. Theoretical calculations were made based on density functional theory, with the B3LYP method using 6-311 + G(d,p) basic set. Calculated normal vibrational modes of the molecule, their frequencies and intensities were compared with these recorded in experiment. Theoretical description of the molecule including hydrogen bonds were optimized and the bond parameters were obtained. The Mulliken charges population analysis was performed.

Keywords

EN

78.30.-j; 78.20.Bh; 77.80.B-

Discipline

• 77.80.B-: Phase transitions and Curie point(for Curie point in ferromagnetic materials, see 75.30.Kz)
• 78.30.-j: Infrared and Raman spectra(for vibrational states in crystals and disordered systems, see 63.20.-e and 63.50.-x, respectively; for Raman spectra of superconductors, see 74.25.nd)
• 78.20.Bh: Theory, models, and numerical simulation

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 125
• Issue: 1
• Pages: 115-127

Dates

published

2014-01

received

2013-08-30

(unknown)

2013-11-22

Contributors

author

D. Podsiadła

• Institute of Experimental Physics, University of Wrocław, pl. M. Borna 9, 50-204 Wrocław, Poland

author

O. Czupiński

• Faculty of Chemistry, University of Wrocław, F. Joliot-Curie 14, 50-383 Wrocław, Poland

author

D. Dudzic

• Institute of Low Temperature and Structure Research of the Polish Academy of Sciences Okólna 2, 50-422 Wrocław, Poland

author

Z. Czapla

• Department of Physics, Opole University of Technology, Ozimska 75, 45-271 Opole, Poland
• Institute of Experimental Physics, University of Wrocław, pl. M. Borna 9, 50-204 Wrocław, Poland

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Identifiers

DOI

10.12693/APhysPolA.125.115