Tracing environment effects that influence the stability of anion-anion complexes: The case of phosphate-phosphate interactions

摘要

The effect of the environment on the stability of the (H_3PO _4)_2, (H_2PO4-)_2 and (HPO42-) _2 hydrogen bonded dimers has been explored by the topological analyses of the theoretical electron density and the electrostatic potential. The environment has little effect on the hydrogen-bonding interaction, while it induces a significant one on the Coulombic component of the dimer. The interaction energy is represented in terms of hydrogen-bond and non-hydrogen-bond contributions, being only the latter affected by the charge or the environment. While the non-hydrogen bond contribution dominates the interaction energy in the gas phase, it becomes balanced in a polarizable environment.