Correlations between proton chemical shift tensors, deuterium quadrupole couplings, and bond distances for hydrogen bonds in solids

Correlations between parameters characterizing the proton chemical shift tensors for O–H⋅⋅⋅O bonded protons in solids and O⋅⋅⋅O hydrogen bond distances and deuterium quadrupole coupling constants (e2qQ/h) are presented. The isotropic value of the chemical shift correlates very well with both RO⋅⋅⋅O and e2qQ/h, whereas the correlations involving the chemical shift anisotropy show much more scatter. A quantitative agreement is found with theoretical calculations performed by Ditchfield.