Hydrogen bond studies

The deuteron magnetic resonance spectra from partially deuterated single crystals of NaHC₂O₄. H₂O have been studied. The quadrupole coupling tensors for stationary deuterons are determined at about 25°C. The quadrupole coupling constants and the assymmetry parameters η of the tensors for the two deuterons in the water molecule are, 235·2 ± 1·9 and 228·5 ± 1·6 kHz, and 0·09 ± 0·01 and 0·13 ± 0·01, respectively. The principal axes corresponding to the largest components both deviate by 0·9 ± 0·5° from their respective O-H directions. For one of the tensors this angular displacement is in the plane of the H₂O molecule and towards the other O-H direction. The displacement for the other tensor is out of the plane of the H₂O molecule.