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 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 1 H 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.