Quantum-Chemical Study of Hydrogen-Bonded Complexes : Understanding Solvent Shifts in the IR Spectra of Alcohols

Abstract

Initially, we were interested in whether the hydrogen bonding in HF (l) or in H2O (l) is stronger. Therefore, we examined a series of binary complexes involving HF & H2O: (H2O)2, (HF)2, and three isomers of H2O/HF. We calculated the interaction energy (Delta E), elongation of the donor bond (Delta RHA), and the extent of electron transfer between the components of the complex.