Abstract
We have presented a systematic experimental and theoretical investigation of the carbonyl oxygen electric-field-gradient (EFG) tensor and chemical shielding (CS) tensor in crystalline amides. Three 17O-labled secondary amides, R1C[17O]-NHR2, have been synthesized: benzanilide (1), N-methylbenzamide (2), and acetanilide (3). Analysis of 17O magic-angle spinning (MAS) and stationary NMR spectra yields not only the magnitude but also the orientation of the carbonyl 17O EFG and CS tensors. For compounds 1−3, the carbonyl 17O quadrupolar coupling constant (QCC) and the span of the chemical shift tensor are found to be in the range of 8.5−8.97 MHz and 560−630 ppm, respectively. The largest 17O EFG component lies in the amide plane and is perpendicular to the CO bond, whereas the smallest component is perpendicular to the N−CO plane. For the carbonyl 17O CS tensor, the principal component with the largest shielding, δ33, is perpendicular to the amide plane, and the tensor component corresponding to the least sh...
Published Version
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