Interplay Between Anion-pi and Hydrogen Bonding Interactions

[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, 200

Molecular interaction potential with polarization (MIPp) study of the interplay between anion-pi and hydrogen bonding interactions.

The interplay between cation-π and hydrogen bonding interactions involving aromatic rings is studied by means of Molecular Interaction Potential with polarization (MIPp) calculations. We have analyzed the effect of the participation of the aromatic in hydrogen bonding interactions on the ion-binding affinity of the arene, by means of Molecular Electrostatic Potential (MEP), MIPp and ab initio calculations. We have observed that when the aromaric ring participates in hydrogen bonding interaction as hydrogen bond (HB) donor its capacity for interacting with cations (cation-π interaction) augments. In addition when the arene is forming hydrogen bonding interactions as HB acceptors, the capacity of the aromatic ring for interacting with anion increments (anion-π interaction). This mutual influence of cation-π and HB interactions is studied and analyzed by means of the MIPp partition sche