Abstract
The hydrophobic-hydrophilic segment geometries of 36 sodium alkyl benzenesulfonates were fully optimized and calculated by abinitio RHF/6-31G(d), quantum chemical data such as the charge density, the energy of molecular orbital and the dipole moment were obtained. Based on two topological descriptors and one quantum chemical descriptor, a significant quantitative structure-property relationship (QSPR) model for the critical micelle concentration (c mc) of sodium alkyl benzenesufonate surfactants was obtained by using the multiple linear regression technique. The good correlation coefficient ofR 2 (0.980) and cross validation correlation coefficientR 2cv (0.974) indicate the excellent capability and stability of the regression equation developed. In addition, linear relationships between logarithm ofc mc and the dipole moment of surfactant hydrophobic hydrophilic segments for each homologous series have also been established with high correlation coefficient.
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Foundation item: Supported by the Foundation of Wuhan University (203-276025)
Biography: L1 Xuefeng (1978-), male, Ph. D. candidate, research direction: surfactant chemistry
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Xuefeng, L., Gaoyong, Z., Jinfeng, D. et al. Correlation of critical micelle concentration of sodium alkyl benzenesulfonates with molecular descriptors. Wuhan Univ. J. Nat. Sci. 11, 409–414 (2006). https://doi.org/10.1007/BF02832133
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DOI: https://doi.org/10.1007/BF02832133
Key words
- sodium alkyl benzenesulfonate
- critical micelle concentration
- RHF/6-31G(d)
- quantitative structure-property relationship
- multiple linear regression technique