The Structures and Proton Transfer Barriers in Proton-bound Homodimers of Aromatic Molecular Bases: Implication of Zero-point Energies for the Proton-transfer Reaction

Abstract

),Zero-point energyThis study examines the energetics and structures ofproton-bound complexes with an ionic hydrogen bond,which, in recent years, has attracted increasing attention dueto their biological implications. Hydrogen bonding, as animportant intermolecular chemical interaction, plays asignificant role in many of chemical and biological pheno-mena. Structures and dynamics, specifically concerningsolvation and chemical reactions, are strongly influenced byhydrogen bonding. Extensive studies, both experimental andtheoretical, have been performed in order to understandhydrogen bonding in molecular systems of biological signi-ficance, such as DNA base pairs.