Formula omitted] quadrupole coupling in C–O–H⋯OC hydrogen bonds

Abstract

17 O NQR data of various organic solids containing C–O–H⋯OC hydrogen bonds are analyzed in a simple model, where the strength of the hydrogen bond is reflected by the principal value V 33 of the electric field gradient (EFG) tensor along the principal axis which is, at the C–O–H oxygen sites, nearly perpendicular to the plane of the C–O–H group and, at the CO⋯H oxygen sites, nearly perpendicular to the plane of the CO⋯H group. A nearly linear correlation between the other two principal values of the EFG tensor and V 33 is obtained for both the C–O–H and CO oxygen sites in carbonyl, carboxyl and hydroxyl groups in organic compounds. A linear correlation between V 33 at the C–O–H oxygen site and V 33 at the CO⋯H oxygen site in a C–O–H⋯OC hydrogen bond is observed, giving a possibility of assigning complex 17 O NQR spectra. A correlation between V 33 and the length R O⋯O of the hydrogen bond, giving the possibility of extracting structural data from the 17 O NQR spectra, is observed for both oxygen sites.