INS, DFT and temperature dependent IR investigations of dynamical properties of low temperature phase of choline chloride

Abstract

Within the framework of the research the inelastic neutron scattering and temperature dependent infra-red spectroscopy investigations of the low temperature phase of choline chloride were performed. The infra-red spectra in wavenumber region 4000–80cm−1 and in a temperature range 9–300K were collected. The density functional theory calculations with the periodic boundary conditions for determination and description of the normal modes in the vibration spectra of choline chloride were applied. Bands assigned to the CH3 torsional vibration were observed at 288 and 249cm−1. From the analysis of the temperature dependence of the full-width-at-half-maximum the activation energy for CH3 group reorientation is found to be equal to 1.6±0.2kcal/mol.