Abstract
Low-frequency Raman spectroscopy was used in order to characterize the interaction potential for the torsion of the nitro group in solid m-Cl-nitrobenzene. Lattice dynamics calculations considering a semirigid molecule enabled, for the first time, the identification of the torsional vibrations of the nitro group in the range 106–115 cm −1 at 295 K. On the other hand, from 35Cl nuclear quadruple resonance spin-lattice relaxation time data, a low limit for the reorientational barrier height of the nitro group could be determined. A simple calculation leads to an estimation of the intermolecular contribution to the reorientational barrier. It can be shown that this interaction dominates over the intramolecular one in fixing the potential barrier height.
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