Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids

Abstract

The electronic properties of polar liquids where the structures are characterized by hydrogen bond networks are reviewed. Emphasis is placed on theoretical predictions of liquid state electronic properties such as the electric dipole moment, electron binding energies, and electronic density of states. A discussion on the relationship between the structure of the hydrogen bond (HB) network and the electronic properties of water is presented. Born–Oppenheimer molecular dynamics results for proton transfer (PT) in ionized phenol–water clusters illustrate the link between charge fluctuations of the HB network and the PT dynamics.