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

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

Main Subjects

• Computational Chemistry