Abstract
Nuclear chemical shielding tensors (CSTs) provide valuable information on structural and dynamic properties of molecular fragments in the solid state, and they are often exploited to obtain a detailed characterization of reorientational or interconformational motions in the kilohertz regime. In this work, we introduce a new combined computational DFT and experimental solid-state NMR approach to investigate the effects of small-amplitude vibrational motions on 13C CSTs. This approach was tested on ibuprofen, for which the influence of reorientational motions on CSTs could be ruled out from a previous detailed investigation of its dynamic properties. The data relative to the carbons belonging to the phenyl moiety were analyzed and discussed in terms of phenyl ring librations and in-plane and out-of-plane C–H bendings.
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