Carbozone Compound Corrosion Inhibition Efficiency in Relation to Quantum Chemical Parameters: A QSAR Study for Predictive Models
DOI:
https://doi.org/10.58916/jhas.v8i5.91Keywords:
Corrosion inhibitors, QSAR models, Carbozone compounds, Quantum chemical parameters, Molecular dynamics.Abstract
This article discusses the use of carbozones compounds as corrosion inhibitors and the correlation between their quantum chemical parameters and molecular dynamic parameters with their corrosion inhibition efficiency. The results show that the use of a composite index of quantum parameters can accurately describe the corrosion inhibitory performance of carbozone molecules. A predictive QSAR model can be developed using the study's statistical methodologies to predict corrosion inhibitory behavior of organic compounds and generate new corrosion inhibitors. The inclusion of adsorption energy in the nonlinear equation assist decrease the number of descriptors utilized in the model. Overall, Researchers should focus more on these criteria in future research since they have the potential to enhance results.
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