Theoretical Study ofthe Chemical Stability of Isomers Of Linear Alkylbenzenessulfonates
Journal Title: International Journal of Pharmaceutical Science Invention - Year 2018, Vol 7, Issue 4
Abstract
Two homologues of linear alkylbenzenesulfonates (LAS), widely used for their surfactant properties in the formulation of detergents and cosmetics, are the subject of this work. For each of the isomers of these two homologues, global parameters of chemical stability and reactivity such asthe energy gap, the chemical potential, the hardness and the nucleophile index were calculated with the density functional method B3LYP / 6-311G (d, p) (solvent: water, IEFPCM method). It emerges from this study that the benzene ring on the second carbon of the linear chain confers on these isomers a greater stability compared to the others. Similarly, stability is enhanced by the meta position of the sulfonate substituent on the benzene ring, relative to the para position.
Authors and Affiliations
Jean Missa Ehouman, Bernard Ossey Yapo, Agness Essoh Jean Eudes, Yves Gnagne, Juste-Géraud Boni, Nahossé Ziao
Keywords
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