Tigori, Mougo Andre; Kouyate, Amadou; Kouakou, Victorien; Niamien, Paulin Marius; Trokourey, Albert published the artcile< Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3>, Category: esters-buliding-blocks, the main research area is nitric acid copper corrosion antiretroviral drug inhibition adsorption property.
The use of computational chem. as an effective means of designing eco-friendly organic corrosion inhibitors has been greatly enhanced by the development of D. Functional Theory (DFT). In this study, the inhibitory activity of four antiretroviral drugs, namely, lamivudine, emtricitabine, didanosine and stavudine, was analyzed by this theory. The quantum chem. parameters/descriptors calculated using DFT at B3LYP/6-31G(d) level were used to explain the mechanism of electron transfer between the inhibitors and the copper surface. The results showed that these compounds adsorb on copper surface. It is important to consider the effect of films formed by the adsorption products. In addition, the Fukui functions and the dual descriptor were used as indicators to locate the electrophilic and nucleophilic attack sites within each compound Finally, the DFT has enabled to accurately predict the adsorption properties and the good inhibition performance of the mols. in the solution studied.
European Journal of Chemistry published new progress about Adsorption. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Category: esters-buliding-blocks.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics