Temperature dependence of nonequivalent potential wells for pyridinium ion reorientation in pyridinium tetrachloroiodate(III), PyHICl4, studied by 1H-14N nuclear quadrupole double resonance

The reorientation of a pyridinium ion in the paraelectric and antiferroelectric phase of PyHICl(4) is investigated using (1)H-(14)N nuclear quadrupole double resonance (NQDR). The (14)N nuclear quadrupole resonance frequencies are measured. The temperature variations of the principal values of the time-averaged electric-field-gradient (EFG) tensor at the nitrogen position are used to determine the occupation probabilities of the six orientations of a pyridinium ion in both crystallographic phases. The energy difference between various orientations is determined. The molar transition entropy associated with the reorientation of the pyridinium ions is calculated and compared to the experimental value.