Abstract
Rotational dynamics of (CH3)3NH+ cation in (CH3)3NHCl has been studied by molecular dynamics (MD) simulation and 13C-NMR. Activation energy determined from temperature dependence of spin-lattice relaxation time is 12.0 kJmol− 1 in high-temperature rotator phase and 21.4 kJmol− 1 in low-temperature ordered phase. In the MD simulation, mean potential of the cations is calculated as a function of rotational angle about the N-H bond. The potential in the rotator phase, shallow and flattened in comparison with that in the ordered phase, has 12 minima separated by the barriers of 8.8 kJmol− 1.
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