Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition

Abstract

Corrosion damages all materials, necessitating replacement and inspection related expenses. Thus, the demand has increased for new corrosion inhibitor materials. The ratios of corrosion inhibition of materials are different, but organic compounds have high efficiency in aqueous corrosion inhibition for various alloys and metals. This efficiency can increase in the presence of O, N and S. The molecule provides great inhibition with the presence of both S and N atoms in the same compound. This paper investigates the 1, 3, 4-thiadiazole molecule and electronic structure of several organic compounds such as R1 and R2 which consist of different substituent groups. They were united to the ring of 1, 3, 4-thiadiazole to provide nine different derivatives. Quantum computations (density functional theory, DFT) at 6-311G++ (d, p) basis set and Becke’s three parameters hybrid (B3LYP) level were performed using Gaussian program. The purpose of this study is to determine the chemical behaviour of several heterocyclic organic compounds and to understand the process of the corrosion inhibition.

WITHDRAWN: The ability of Lupine plant extract to adhere to copper surfaces in sulphamic acid and prevent corrosion

“…A comprehensive analysis of the copper surface morphology was meticulously carried out using a state-of-the-art Scanning Electron Microscope (SEM) under carefully controlled experimental conditions. The investigation involved studying the copper samples in two distinct scenarios: one in the absence of any inhibitor and the other in the presence of the inhibitor under scrutiny [27]. These experiments were meticulously conducted at room temperature, with the copper samples immersed for an extended duration of 24 hours in a solution comprising 2M H2NSO3H.…”

WITHDRAWN: Electronic structure, Optoelectronic properties, FTIR, CNMR and HNMR investigation on 4-((2-hydroxy-3-methoxybenzylidene) amino)-N-(thiazol-2-yl) benzene sulfonamide molecules at different concentrations in DMSO solvent

“…Recently, The physical and chemical characteristic of drugs are widely used because the ability of a chemical compound to elicit a pharmacological and therapeutic effect are related to the influence of various physical and chemical (physicochemical) properties of the chemical substance on the biomolecule that it interacts with. Responsibility for its action can be observed in the physical property of the drug [12][13][14]. Chemical properties such as neutralization, chelation, oxidation, and extracellular drug react according to simple chemical reactions of these properties [15].…”

The oligosuccinimide and modified polysuccinimide as green corrosion and scale inhibitors

“…Another method was carried out by density functional theory (DFT), for example, for the cysteamine-modified polyaspartic acid. Important parameters that specify corrosion inhibition capability are HOMO and LUMO orbitals energy [67,68]. These parameters are used to determine theoretical parameters such as energy gap (ΔE), hardness (ղ), electronegativity (χ), and the fraction of transferred electron (ΔN) from the inhibitor molecules to the metal.…”