Static and Dynamic Behaviour of the Crystal Water Molecules in the Normal Phase of Deuterated Betaine Calciumchloride Dihydrate

Abstract

AbstractThe static and dynamic behaviour of the deuterated crystal water molecules in the normal (N) phase of betaine calciumchloride dihydrate (BCCD) single crystals is investigated by means of quadrupolar perturbed 2H NMR. The temperature dependence both of the 2H NMR spectra and of the 2H spin‐lattice relaxation time 7i can be interpreted consistently by a thermally activated exchange process of the deuterons within the D2O molecule. At 170 K, under the condition of slow exchange, the electric field gradient (EFG) tensors of both deuterium sites are determined. From their principal axes and the quadrupole coupling constants information is derived about the structure of the C1D2O unit in BCCD in comparison with previous X‐ray studies.