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S., Kaya and C. Kaya (2015). “A New Method for Calculation of Molecular Hardness: A Theoretical Study,” Comput. Theor. Chem., 2015.

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Article

Predictive Study of the Influence of the Position of the Sulfonate Substituent on the Chemical Stability of Some Linear Alkylbenzene Sulfonate Isomers

1Laboratory of Thermodynamics and Medium Physico-Chemistry, Nangui Abrogoua University, Abidjan, Ivory Coast


Journal of Materials Physics and Chemistry. 2021, Vol. 9 No. 2, 70-76
DOI: 10.12691/jmpc-9-2-5
Copyright © 2021 Science and Education Publishing

Cite this paper:
Jean Missa Ehouman, Kadjo François Kassi, Georges Stéphane Dembélé, Lamoussa Ouattara, Yafigui Traoré, Nahossé Ziao. Predictive Study of the Influence of the Position of the Sulfonate Substituent on the Chemical Stability of Some Linear Alkylbenzene Sulfonate Isomers. Journal of Materials Physics and Chemistry. 2021; 9(2):70-76. doi: 10.12691/jmpc-9-2-5.

Correspondence to: Jean  Missa Ehouman, Laboratory of Thermodynamics and Medium Physico-Chemistry, Nangui Abrogoua University, Abidjan, Ivory Coast. Email: jeanmissa@gmail.com

Abstract

Molecules from industrial formulations are used as palliative solutions in the treatment and reuse of industrial waste, with very encouraging results in developing countries. However, the lack of knowledge of the physicochemical properties of these molecules constitutes a major obstacle in the search for an effective solution. To contribute to the characterization of their physicochemical properties, twenty molecules of linear alkyl benzenesulphonate isomers of C10 and C13 homologs and their parent structures were the subject of this study. The stability and overall reactivity parameters such as the energy gap (.∆E), the chemical potential (μ), the electrophilic index (ω) as well as the molecular dipole moment (μD) are determined by the DFT method with the level B3LYP / 6-311G (d, p) / (water; IEFPCM). The results showed that the meta position of the sulfonate substituent increases overall stability and reactivity and decreases the solubility of the more stable 2C10, 4C10, 2C13 and 3C13 homologues of linear alkylbenzene sulfonates. The parent molecules (2mC10, 4mC10, 2mC13 and 3mC13) obtained more stable and less soluble are in favor of the effects observed in the treatment of industrial waste.

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