Theoretical studies on hydrogen bonding interactions: From small clusters to the liquid phase

Abstract

This article discusses some methodological aspects and applications of hydrogen bonding interactions in molecular aggregates, as well as in liquids, that have currently been considered in the literature. First, the concept of a hydrogen bond is revisited from the classic picture of a H-bonded pair of molecules. Second, an analysis of the interaction energy into various physically meaningful terms is presented within the quantum mechanical scope and applied for different H-bonded complexes. Third, cooperative effects are quantitatively considered in terms of electronic redistribution upon complexation. Fourth, some results are reviewed and new insights into the fundamental nature of the hydrogen bonding interaction are reported. Finally, the fundamental forces responsible for the formation of hydrogen bonds in condensed phase are examined by means of atomistic simulations based on classical force fields.