Structural and dynamical aspects of the phase transition in the new thiourea thiazolium bromide inclusion compound. - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2008

Structural and dynamical aspects of the phase transition in the new thiourea thiazolium bromide inclusion compound.

Aleksandra Pajzderska
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Jan Wąsicki
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Loïc Toupet
Eric Collet

Résumé

A new thiourea thiazolium bromide inclusion compound is presented here. Detailed investigations of its phase transition were performed by differential scanning calorimetry, x-ray diffraction, and dielectric and nuclear magnetic resonance spectroscopy methods, completed by calculation of the steric hindrances for molecular reorientations and simulations of the second moment of the nuclear magnetic resonance line by the Monte Carlo method. A second order ferrielectric structural phase transition has been detected at 190.5 K as thiazolium cations collectively reorient inside channels. The dynamics is discussed in terms of inequivalent energy barriers associated with cation rotation as the symmetry breaking occurs. Oscillations of thiourea molecules and NH(2) groups have been also observed.
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Dates et versions

hal-00725125 , version 1 (24-08-2012)

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Aleksandra Pajzderska, Jan Wąsicki, H. Małuszyńska, Piotr Czarnecki, Loïc Toupet, et al.. Structural and dynamical aspects of the phase transition in the new thiourea thiazolium bromide inclusion compound.. Journal of Chemical Physics, 2008, 129 (10), pp.104501. ⟨10.1063/1.2972141⟩. ⟨hal-00725125⟩
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