An NMR study of the conformational flexibility of phenyl acetate dissolved in a nematic liquid crystalline solvent

Abstract

Abstract The 1H, 2H and 13C NMR spectra of phenyl acetate, phenyl acetate-[13CO] and phenyl acetate-[C2H3] dissolved in a nematic liquid crystalline solvent have been analysed to yield dipolar coupling, D ij. These have been interpreted using the additive potential model to provide information on the molecular conformation, resulting in three possible shapes for V(φ), the potential energy for rotation about the ring-oxygen bond. A comparison with the results of molecular orbital calculations leads to the conclusion that a potential with a minimum at 54.4° ± 0.1° is the most probable.