Abstract
Both vibrational infrared and NMR spectroscopy are probes of the hydrogen bond. The ab initio calculations reported in this paper demonstrate that relationships exist among the X−Y distance in an X−H−Y hydrogen bond, the anharmonic proton-stretching frequency, the 1H NMR chemical shift, and the X−Y spin−spin coupling constant. Structural information related to the type of hydrogen bond present may be inferred from these data.
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