Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3

Abstract

The use of computational chemistry as an effective means of designing eco-friendly organic corrosion inhibitors has been greatly enhanced by the development of Density 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 chemical 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 molecules in the solution studied.

Copper corrosion inhibition in nitric acid solution by 2-(1,3-dihydrobenzimidazol-2-ylidene) -3-oxo-3-(pyridin-3-yl) propanenitrile: Gravimetric, Quantum chemical and QSPR studies

“…Table 5 analysis also informs that hardness (η) is positive, and total energy ET is negative, which confirms that the inhibitor charge transfer to the metal is energetically favorable. Similar results were obtained in our previous studies 18 .…”

“…Fukui function is defined as the derivative of the electron density (𝑟) concerning 𝑁, the total number of electrons in the system, at constant external potential V(𝑟) acting on an electron due to all the nuclei in the system 35 : ( 16) Fukui functions and are calculated according to the following finite difference approximation 35 equal to the electron densities of LUMO and HOMO orbitals, respectively: Nucleophilic attack (17) Electrophilic attack (18) Where is the electronic population of atoms in cationic, neutral, and anionic forms, respectively.…”

“…Metal-inhibitor interactions are associated with many complex processes that can be studied at the molecular level using appropriate models such as density functional theory (DFT). This theory, which is based on quantum chemicals, has become a means to elucidate the mechanism and a tool to predict organic molecules' behavior in corrosion process control [18][19][20] . Thus in recent years, Density Functional Theory (DFT) has become a reliable and inexpensive method used in corrosion inhibition.…”

Experimental and Theoretical Assessments on Anticorrosion Performance of 2-(1H-benzimidazol-2-yl)-3-(4-hydroxyphenyl) Acrylonitrile for Copper in 1M HNO3

“…These calculations can predict the inhibitory activity of organic compounds. Thanks to the progress in the technology of implementations have reached a point where predicted properties with reasonable accuracy can be obtained from the density function theory (DFT) [27][28][29][30]. The theoretical aspect based on density function theory and quantitative structure-property relationship have been addressed in this work to clearly explain the inhibition mechanism of studied molecule and to evaluate it structural properties and its inhibition ability.…”

Theoretical Evaluation of Some Compounds with Antifungal Effect as Corrosion Inhibitors for Copper in Nitric Acid Solution: DFT Calculations

“…Continued advances in hardware and software have opened the door to powerful use of theoretical chemistry in the search for corrosion inhibitors. Several quantum chemical methods and molecular modeling techniques have been used to correlate the inhibitors inhibition efficiency with their molecular properties [4][5][6][7][8]. The theoretical parameters use permits the characterization of the molecular inhibitors structure and proposes their mechanism of interaction with metal surfaces [9,10].…”