| Autor: |
Xuefeng, Li, Gaoyong, Zhang, Jinfeng, Dong, Xiaohai, Zhou, Xiaoci, Yan, Mingdao, Luo |
| Zdroj: |
Wuhan University Journal of Natural Sciences; Feb2006, Vol. 11 Issue 2, p409-414, 6p |
| Abstrakt: |
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 of R 2 (0.980) and cross validation correlation coefficient R (0.974) indicate the excellent capability and stability of the regression equation developed. In addition, linear relationships between logarithm of c mc and the dipole moment of surfactant hydrophobic hydrophilic segments for each homologous series have also been established with high correlation coefficient. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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