Empirical corrections for anharmonic zero-point vibrations of hydrogen and deuterium in geometric hydrogen bond correlations

Hydrogen bonding in diols and binary dio

Hydrogen bonding in diols and binary diol–water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding

✍ Roger A. Klein 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB 👁 1 views

## Abstract Although the two hydroxyl groups in 1,2‐diols interact as evidenced by NMR and IR spectroscopic shifts, electron density topological analysis has shown a bond critical point (BCP) and atomic bond path to be absent (Klein, R. A.; J Comp Chem 2002, 23, 585–599; J Am Chem Soc 2002, 124, 13