Chemical Physics Letters, Vol.334, No.4-6, 265-270, 2001
Orientations of the O-17 electric-field-gradient tensor and chemical shift tensor in benzamide: NMR of dipolar coupled spins
We report a solid-state O-17 NMR study of [alpha-C-13,O-17] benzamide. The orientations of the O-17 electric-field-gradient and chemical shift tensors were determined from analysis of magic-angle spinning and stationary O-17 NMR spectra. The largest electric-field-gradient component lies in the amide plane and perpendicular to the C-13-O-17 dipolar vector, whereas the intermediate electric-field-gradient component is along the C=O bond. It is also found that the principal component of the O-17 chemical shift tensor with the least shielding, delta (11), is approximately 18 degrees off the C=O bond and that the component with the most shielding, delta (33), is perpendicular to the amide plane. The present study confirms our earlier results of quantum chemical calculations.