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

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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.

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Acknowledgments

The English was kindly reviewed by Miss Dessiree Argott. MVM acknowledges to Consejo Nacional de Ciencia y Tecnología for the economical support to the Project CB-2010/152918.

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Authors and Affiliations

  1. Universidad de Papaloapan, Circuito Central 200, Parque Industrial, 68301, Tuxtepec, Oaxaca, Mexico

    Heidy Martínez-Pacheco

  2. Instituto de Biotecnología, Universidad de Papaloapan, Circuito Central 200, Parque Industrial, 68301, Tuxtepec, Oaxaca, Mexico

    Miguel Velázquez-Manzanares

  3. División de Estudios de Posgrado, Universidad de Papaloapan, Circuito Central 200, Parque Industrial, 68301, Tuxtepec, Oaxaca, Mexico

    Guillermo Ramírez-Galicia

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  1. Heidy Martínez-Pacheco
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  2. Miguel Velázquez-Manzanares
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  3. Guillermo Ramírez-Galicia
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Correspondence to Guillermo Ramírez-Galicia.

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Martínez-Pacheco, H., Velázquez-Manzanares, M. & Ramírez-Galicia, G. Ion Transfer of Aromatic Amines on the Water/1,2-Dichloroethane Interface: Theoretical Study. J Solution Chem 42, 2200–2212 (2013). https://doi.org/10.1007/s10953-013-0102-y

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  • DOI: https://doi.org/10.1007/s10953-013-0102-y

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