Vibrational spectroscopic and NMR properties of hydrogen-bonded complexes:Do they tell us the same thing?

Both vibrational infrared and NMR spectroscopy are probes of the hydrogen b ond. The ab initio calculations reported in this paper demonstrate that rel ationships exist among the X-Y distance in an X-H-Y hydrogen bond, the anha rmonic proton-stretching frequency, the H-1 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.