Gaudin, Theophile and Pezron, Isabelle and Klamt, Andreas (2019) New Molecular Descriptors to Identify Surfactants and Solubilizers from Electron Density Distributions. JOURNAL OF SURFACTANTS AND DETERGENTS, 22 (5). pp. 1039-1045. ISSN 1097-3958, 1558-9293
Full text not available from this repository. (Request a copy)Abstract
In many applications, such as substitution of nonrenewable molecules by renewable ones in formulations or screening of pharmaceutical compounds, knowing whether molecules have associating properties in the liquid phase (i.e., if they are surfactants, hydrotropes, cosolvents, solvosurfactants, or cosurfactants) prior to any experiment may be useful. In this work, two new molecular properties derived from local surface polarity of molecules, denoted as polarity moment and heteropolarity, are proposed. It is shown that when predicted from Density Functional Theory (DFT)-conductor-like screening model (COSMO) polarization charge densities, polarity moment, heteropolarity, and polarity can help determine whether molecules are surfactants or solubilizers (hydrotropes, cosolvents, and solvosurfactants) prior to any experimental measurements. Results also indicate that these molecular properties predict cosurfactant behavior, as fatty esters and long-chain fatty alcohols appear to cluster in a distinct region of the two-dimensional map built by the two molecular properties. In particular, for complex molecular structures, modeling interfacially relevant conformations appeared as an important step to avoid misclassification in the process of calculating the polarity moment.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | CRITICAL MICELLE CONCENTRATION; GEMINI SURFACTANTS; AQUEOUS-SOLUTIONS; WATER; Surfactant; Solubilizer; Prediction; COSMO; COSMO-RS; Flatsurf |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 17 Mar 2020 09:39 |
| Last Modified: | 17 Mar 2020 09:39 |
| URI: | https://pred.uni-regensburg.de/id/eprint/26306 |
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