Ion Transfer of Aromatic Amines on the Water/1,2-Dichloroethane Interface: Theoretical Study

Abstract

Ten aromatic amines were calculated by Hartree–Fock and Densty Functional Theory using the functional B3LYP and the 6-311++G** basis set in water and 1,2-dichloroethane (1,2-DCE) solvents using the polarized continuum model to simulate the transfer of these aromatic amines between the interface water/1,2-DCE. Actually, electrochemical studies have led to four models to describe the molecule transfer mechanism; however, these mechanisms are not easy to study experimentally. Five models were explored, including the four classic models of molecule transfers and a statistical combination of two of them, called the bi-transfer model. This last model takes structural characteristics of amines at optimized geometry in both solvents, which permits establishment of the electronic energy as a parameter at equilibrium. Finally, we consider that the molecule transfer should include both the neutral and charged amines by using neutral and charged water molecules.