What is it about?
This article proposes a correlation equation between the corrosion inhibition efficiency (IEexp) of some izole derivatives and their quantum chemical parameters in 1 M HCl solution. The quantum chemical parameters include EHOMO, ELUMO, μ, Eads, ΔE, SA, and AlogP. The study found a good agreement between the experimental and theoretical values, with correlation coefficients (R2 = 0.857 ~ 0.967 and R = 0.926 ~ 0.974, respectively) within acceptable ranges. These findings suggest that the proposed correlation equation can be used to predict the corrosion inhibition efficiency of izole derivatives for mild steel in HCl solution.
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Why is it important?
The importance of the study described in the abstract lies in the fact that it proposes a correlation equation between the corrosion inhibition efficiency of some trizole derivatives and their quantum chemical parameters. This correlation equation can be used to predict the effectiveness of these derivatives as corrosion inhibitors for mild steel in HCl solution. The ability to predict the corrosion inhibition efficiency of these derivatives based on their quantum chemical parameters is important because it can save time and resources in the development of new corrosion inhibitors.
Perspectives
These relationships might be valuable in planning the design of new inhibitors with appropriate replacements on the heterocyclic compound by joining electron-giving substituents in the organic cycles of triazole compounds. Before the chemical synthesis of new analogs, it is possible to forecast the composition of planned molecules. In this way, designed inhibitor could be chosen from a library of organic compounds. The tree models properly forecast the training data and out-of-sample data but they may not be good or even worthless for prediction of other heterocycle compounds like pyrazoles because of their huge variation in computed quantum parameters.
Dr Ramzi Jalgham
Bani Waleed university (Bani Walid)
Read the Original
This page is a summary of: Theoretical, Monte Carlo Simulations and QSAR Studies on Some Triazole Derivatives as Corrosion Inhibitors for Mild Steel in 1 M HCl, ES Energy & Environments, January 2021, Engineered Science Publisher,
DOI: 10.30919/esee8c476.
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