Simulation of 1-Aminopropanephosphonic Acids with Consideration of Aqueous Solutions

Abstract

While solid state structures of aminophosphonic acids are well characterised by X-Ray methods only few informations are available concerning the solution state structures. We have attempted to simulate the structures of acids and corresponding cations and anions in aqueous solutions. It proved to be difficult to describe correctly the electrostatic interactions of solute and solvent by theoretical methods.