Theoretical study of the optimal As(OH)3–H2O complex: Interaction energy and topological analysis of the electronic density

✍ Scribed by A. Ramírez-Solís; M. Ho; J. Hernández-Cobos; I. Ortega-Blake

• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 675 KB
• Volume: 967
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2011.03.039

✦ Synopsis

We present a detailed theoretical study of the interaction of arsenious acid with a water molecule, for which a singular triply hydrogen-bonded complex is found. We focus on the accurate determination of the interaction energy and analyze the electronic density and atomic charges through the Atoms-in-Molecules (AIM) topological approach of Bader. Our benchmark-quality interaction energy is 10.68 kcal/mol. AIM analysis shows three intermolecular bond critical points confirming the hydrogen bonds. We find that this triply hydrogen-bonded complex is quite energetic considering the double acceptor character of oxygen of the water molecule compared to other triply hydrogen-bonded structures. AIM atomic charges show that the fragments are neutral in the complex, thus revealing the dominant dipole-dipole nature of the intermolecular interaction.