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

摘要: 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 nuclear magnetic resonance spectroscopy methods, completed calculation the steric hindrances for molecular reorientations simulations second moment line Monte Carlo method. order ferrielectric structural has been detected at 190.5 K as cations collectively reorient inside channels. The dynamics discussed in terms inequivalent energy barriers associated with cation rotation symmetry breaking occurs. Oscillations molecules NH(2) groups have also observed.