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

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 wate...

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Bibliographic Details
Published in:Journal of solution chemistry 2013-11, Vol.42 (11), p.2200-2212
Main Authors: Martínez-Pacheco, Heidy, Velázquez-Manzanares, Miguel, Ramírez-Galicia, Guillermo
Format: Article
Language:English
Subjects:
Amines
Chemistry
Chemistry and Materials Science
Condensed Matter Physics
Geochemistry
Industrial Chemistry/Chemical Engineering
Inorganic Chemistry
Oceanography
Physical Chemistry
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Summary: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.
ISSN:0095-9782
1572-8927
DOI:10.1007/s10953-013-0102-y