Abstract
The molecular connectivity indices were used to derive the simple model relating the critical micelle concentration of cationic (chloride) gemini surfactants to their structure. One index was selected as the best to describe the effect of the structure of investigated compounds on critical micelle concentration consistent with the experimental results. This index encodes the information about molecular size, the branches, and also the information about heteroatoms. The selected model can be helpful in designing novel chloride gemini surfactants.
Highlights
The quantitative structure-property relationship (QSPR) studies use the statistical models to estimate the various properties of the chemical compounds from its molecular structure [1,2,3,4,5,6,7,8,9,10,11,12,13,14]
The cationic gemini surfactants with various structures were taken into account
All the models obtained confirm the experimental results that the length of alkyl chains plays the major role in micelle formation
Summary
The quantitative structure-property relationship (QSPR) studies use the statistical models to estimate the various properties of the chemical compounds from its molecular structure [1,2,3,4,5,6,7,8,9,10,11,12,13,14]. Among the various structural parameters applied to QSPR analysis, the topological indices are often used in modeling physical, chemical, or biological properties [5,6,7,8,9,10,11,12,13,14]. The first applications of topological indices in structure-property relationship studies was proposed by Wiener in 1947 [15] and later in the 1975 by Randic[16]. Kier and Hall [10]widely described the information encoded by molecular connectivity indices especially on thetopological and the electronic properties of the molecule
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