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

• Published in: Journal of solution chemistry Vol. 42; no. 11; pp. 2200 - 2212
• Main Authors: Martínez-Pacheco, Heidy, Velázquez-Manzanares, Miguel, Ramírez-Galicia, Guillermo
• Format: Journal Article
• Language: English
• Published: Boston Springer US 01.11.2013
• Subjects: Amines; Chemistry; Chemistry and Materials Science; Condensed Matter Physics; Geochemistry; Industrial Chemistry/Chemical Engineering; Inorganic Chemistry; Oceanography; Physical Chemistry; Density functional theory; Hartree–Fock theory; Aromatic amines; Theoretical ITIES calculation; Water/1,2-dichloroethane interface; Polarizable continuum model
• ISSN: 0095-9782; 1572-8927
• DOI: 10.1007/s10953-013-0102-y

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.