J M Mir and F A Itoo
Dyes; SDS; Tartrazine; DFT
|PUBLISHED DATE||06 September 2018|
|PUBLISHER||The Author(s) 2018. This article is published with open access at www.chitkara.edu.in/publications|
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 Polarizible Continum 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.
Dye-surfactant chemistry represents a vast field of immense industrial and medicinal application. Surfactants are candidates of valuable interest in dyeing processed by incorporating the principle of absorption (Ghoreishi et al., 2007). Investigations of molecular interaction existing between cation surfactant and anion azo-dyes has brought keen interests among scientists (Gracia et al.,1986; Shaikh et al., 2007; Ali et al., 2009). Investigations relevant to micellization interaction are of great value in designing desirable properties among coloring substances (Ray et al., 2009; Abu-Hamdiyyah et al., 1979). Tartrazine is an effective anionic food additive known to show significance in amyloid fibril formation (Al-Shabib et al., 1979). The literature survey has indicated that due to tartrazine bears electrostatic potential that results in the formation of induced amorphous aggregations (Yamamoto et al., 2004; Al-Shabib et al., 2017). On the other hand, sodium dodecyl sulphate (SDS) is also an important compound in respect to colloidal and surface chemistry (Al-Shabib et al., 2017; Saeed et al., 2017). Hence, a special attention is being given to these molecules to depict their significance in dyesurfactant chemistry.
Density functional theory (DFT) is an effective tool to explore science of theoretical insights. Computational approach can be used to arrive at the basic structural parameters of the involved dye-surfactant interaction. This technique helps to save time and labour to infer desired properties of materials under question. It is evident from the literature survey that there are very less number of reports over DFT based dye-surfactant chemistry. Herein, a binary mixture of SDS and tartrazine has been theoretically evaluated to verify the chemical aspects for the respective suggested pre- and post-micellization of its form. Both the selected molecules viz, tartrazine and SDS were separately optimized to arrive at stable (energy minimal) geometric state. After optimization, successive infra red and electronic simulations were run. Each calculation was run using water as solvent. The respective optimized forms were finally mingled to find the magnitude of difference in various involved parameters to establish the link between pre- and post-micellization.
|ISSN||Print : 2349-7564, Online : 2349-7769|
From the overall study it can be remarked that the micellization is favourable under theoretical discussion evident from the DFT analyzed components. The theoretical results can be made comparable to experimentally known observations. From the results involving molecular charge analysis, thermodynamic study and TD-DFT the favorability of the binary mixture interaction is quite supported. These energy parameters are assumed as the real factors behind the physiochemical factors discussed so far. Theoretical speculation regarding identification and visualization of binding/interaction spots can thus be easily labeled. The study can further be explored in respect of other dyes to infer desirable chemical and physical processes of industrial relevance. The area of this study may open interesting aspects of in context to other solvents for a fathomable investigation of solution chemistry.