Abstract:
Study of molecular density theory is considered nowadays as a powerful tool to speculate various physical and chemical properties of materials. Herein, we report the theoretical inference of associated changes in chemical properties of sodium dodecyl sulphate and tartrazine when allowed to go through pre- and post-micellization phenomena. Because of the involvement of the two compounds in manifold industrial applications, the study reflects some important conclusions of drug-surfactant chemistry. The computational work involves the use of Polarizable Continuum Model (PCM), water as solvent and 631g(d,p) basis set with B3LYP as functional. Each molecule was run individually first to arrive at an optimized structure followed by a final optimization of assumed network (mesh of proposed binary mixture) to visualize the changes that occur on combination. Each set of energy minimal calculation was then run for frequency calculation, electronic spectral evaluation and molecular natural population analysis. Molecular electrostatic potential surfaces were discussed in linking the appropriate hydrophobic and hydrophilic interaction.
