Estimating hydrogen bond energies: comparison of methods

Abstract

Hydrogen bonds are among the most important non-bonded interactions found in molecules. Different methods of estimating the strength of hydrogen bonds have been proposed to date. In this work, we present a comparison between methods of estimating hydrogen bond energies that are based on several electron density descriptors based on the quantum theory of atoms in molecules, the natural bond orbital theory, and Mulliken population analysis. The results indicate that the most powerful approach is based on the quantum theory of atoms in molecules, followed by the one employing the natural bond orbital theory. The Mulliken population analysis performed very poorly. The effect of including dispersion correction was also studied. Parameters for predicting hydrogen bond energies are presented.