Multiple heteroatom additions effect on the empirical rule for organic corrosion inhibitors with nitrogen, oxygen, and sulfur atoms, a DFT approach.

Osi, Valentine; Orie, Kingsley John; Sorbari, Keerabana

doi:10.22034/ijnc.2023.1995885.1344

Multiple heteroatom additions effect on the empirical rule for organic corrosion inhibitors with nitrogen, oxygen, and sulfur atoms, a DFT approach.

Document Type : Research Paper

Authors

Valentine Osi ¹

Kingsley John Orie ²

Keerabana Sorbari ³

¹ department of chemistry, Ignatius Ajuru University of Education

² Chemistry, Ignatius Ajuru University of Education, Nigeria

³ Department of Chemistry, Ignatius Ajuru University of Education, Nigeria

https://doi.org/10.22034/ijnc.2023.1995885.1344

Abstract

The purpose of this study was to investigate using density functional theory (DFT) whether the general trend of inhibition efficiency, which is in the order of O<N<S, and increased inhibition as the number of heteroatoms increases, holds true under all conditions. Sixteen organic compounds which consisted of N, O, and S atoms in different combinatory ratios were used and were studied using B3LYP level of theory and 6-31G(d,p) basic set with iron being the metal of consideration. It was found that the order O<N<S only applies to single heteroatom configurations, increasing the number of heteroatoms does not always result in increased inhibition, and O played a significant role in improving a compound’s inhibition efficiencies. The multiple heteroatom configuration was in the order of O and N < N and S < O and S, resulting in an order trend of inhibition efficiencies of N<O< S. Therefore, a compound with more O or S and less N atoms would thus be a better corrosion inhibitor

Keywords

electrophilic

inhibition efficiencies

molecular descriptors

Subjects

Computational Chemistry

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