Structural investigation of hydrogen bonds in deuterated pentaerythritol by nuclear magnetic resonance

A single-crystal of pentaerythritol with deuterium substituted on the hydroxylic hydrogen positions was investigated by means of nuclear magnetic resonance. The quadrupole splittings of the deuterium magnetic resonance lines were measured as a function of the orientation of the external field with respect to the crystal axes. The electric field gradient tensors at the positions of the deuterium nuclei were evaluated and compared with the results obtained by Chiba in other hydrogen-bonded systems. The results provide evidence for a configuration obtained by taking the oxygen and carbon parameters from Shiono, Cruickshank & Cox (Acta Cryst. (1958), 11, 389) and the hydrogen parameters from Hvoslef (Acta Cryst. (1958), 11, 383).