Exploring Intermolecular and Intramolecular Interactions: A Review beyond Hydrogen Bonds

Abstract

Intermolecular interactions have great relevance in the stability of chemical systems. The most studied non-covalent interactions are hydrogen bonds, but they are not the only ones. Dihydrogen bonds or hydrogen-hydrogen contacts, as well as those that occur between heteroatoms, have also shown to play an important role in the molecular structure of biomolecules, solids, surfaces and other chemical systems. In this article we summarize the main contributions of our group to the study of these intermolecular interactions. Among the most important results generated in our group is the estimation of the interaction energy of the unconventional hydrogen bond C-H•••O, which showed its relevance in various systems. In addition, software programmed on graphic processing units was created in our group to analyze electron density using the Quantum Theory of Atoms in Molecules (QTAIM). This code has allowed us to study non-covalent interactions in large systems.