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 molec...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 （Cmc） of sodium alkyl benzenesulfonate surfactants was obtained by using the multiple linear regression technique. The good correlation coefficient of Re （0. 980） and cross-validation correlation coefficient Rcv^2 （0. 974） indicate the excellent capability and stability of the regression equation developed. In addition, linear relationships between logarithm of Cmc and the dipole moment of surfaetant hydrophobic hydrophilic segments for each homologous series have also been established with high correlation coefficient.展开更多
文摘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 （Cmc） of sodium alkyl benzenesulfonate surfactants was obtained by using the multiple linear regression technique. The good correlation coefficient of Re （0. 980） and cross-validation correlation coefficient Rcv^2 （0. 974） indicate the excellent capability and stability of the regression equation developed. In addition, linear relationships between logarithm of Cmc and the dipole moment of surfaetant hydrophobic hydrophilic segments for each homologous series have also been established with high correlation coefficient.
