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

摘要

Correlations between parameters characterizing the proton chemical shift tensors for Ondash;Hsdot;sdot;sdot;O bonded protons in solids and Osdot;sdot;sdot;O hydrogen bond distances and deuterium quadrupole coupling constants (e2qQ/h) are presented. The isotropic value of the chemical shift correlates very well with bothROsdot;sdot;sdot;Oande2qQ/h, whereas the correlations involving the chemical shift anisotropy show much more scatter. A quantitative agreement is found with theoretical calculations performed by Ditchfield.