Effect of TX-100 on solubilizing power of CTAB and CPC for H Acid: An experimental and computational analysis

The present research work investigates the solubility of an anionic dye 8-amino-1-naphthol-3,6-disulfonic acid (H Acid) within the micellar mediaof two cationic surfactants cetylpyridinium chloride (CPC) and cetyltrimethylammonium bromide (CTAB) as well as in the mixed micellar mediaof each cationic surfactant with Triton X-100 (TX-100). The data from differential absorption spectroscopy across a concentration range spanning from pre-micellar to post-micellar regions was used to determine the degree of solubilization by calculating the partition coefficient (Kx), binding constant (Kb) and Gibbs free energy associated with the relevant processes. Electrical conductivity of each cationic surfactant in the presence of H Acid was recorded in aqueous media and used to determine the CMC and subsequent thermodynamic parameters including entropy (ΔSm), enthalpy (ΔHm) and Gibbs free energy change (ΔGm) associated with the process of micellization. The computational analysis was carried out with GAUSSIAN 09 using a 6-311G + basis set with a DFT/ B3LYP hybrid approach and each set of energy minimization was executed to perform frequency calculations for Frontier molecular orbital analysis and to evaluate absorption spectra. Moreover, the molecular electrostatic potential surfaces (MESP) were also computed to find their suitable hydrophobic and hydrophilic interactions.