On the Head Group Effect on Critical Micelle Concentration of Cationic Surfactants Using Molecular Connectivity Indices and Atomic Partial Charges

Abstract

The influence of the head group structure on the critical micelle concentration of cationic surfactants, mainly quaternary ammonium bromide salts with one alkyl tail, has been studied theoretically by QSPR using molecular connectivity indices and also the atomic partial charges. Two models obtained allow to study the effect of head group structure modification on the value of the critical micelle concentration. The model, which contains molecular connectivity indices together with the charge localized on the central nitrogen atom, has a wider descriptive capability than the model which contains topological indices only. The present semi-empirical charge investigations of different quaternary ammonium salts show that the charges of the quaternary ammonium head groups are approximately the same, but one of the obtained models shows that the significant part of that charge, which is localized on the central nitrogen atom, affects the value of the critical micelle concentration.