Using the localized pair model to describe the nature of the hydrogen bond

Abstract

Herein, we present a novel study of hydrogen bonding using the localized pair model. Using localized molecular orbitals, we examine how the two localized electron pairs involved in hydrogen bonding change upon the formation of the interaction, as well as while the distance between the two species within the complex change. This is achieved through the use of extracule densities, which describe the probability associated with the centre of mass of an electron pair. Quantitative assessments are performed by analyzing the extracule density demonstrating that this method is on par with other density-based tools for the analysis of hydrogen bonds and their strengths.