Interplay Between Anion-pi and Hydrogen Bonding Interactions

Abstract

[eng] The interplay between two important noncovalent interactions involving aromatic rings is studied by means of high level ab initio calculations. They demonstrate that synergistic effects are present in complexes where anion‐π and hydrogen bonding interactions coexist. These synergistic effects have been studied using the "atoms‐in‐molecules" theory and the Molecular Interaction Potential with polarization partition scheme. The present study examines how these two interactions mutually influence each other. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009