Proton and deuteron magnetic resonance study of Sr(BrO₃)₂.H₂O and Sr(BrO₃)₂.D₂O

Abstract

Proton and deuteron magnetic resonance experiments have been carried out on Sr(BrO3)2.H2O at RT. From PMR data the hydrogen positions have been calculated by means of a simple method which makes use of the crystal symmetry. The EFG parameters obtained from the DMR data indicate that the D2O molecules are executing rapid 180 degrees flips at RT giving rise to an averaged EFG tensor. From the results of a point charge calculation of the EFGs, the validity of hydrogen coordinates derived from PMR is confirmed. Again, making use of the symmetry considerations, component tensors are extracted from the room-temperature-averaged tensors. The hydrogen bonding in isostructural Ba(ClO3)2.H2O, Ba(BrO3)2.H2O and Sr(BrO3)2.H2O is discussed in relation to the presence of superfine interactions observed in EPR studies of gamma -irradiated Ba(ClO3)2.H2O and Ba(BrO3)2.H2O.