The potential corrosion inhibition properties of acetyl benzoic acid derivatives with substituted alkali metals (Na, K, Li): DFT approach

Rebaz Obaid Kareem; Othman Abdulrahman Hamad

doi:10.17308/kcmf.2025.27/12811

Rebaz Obaid Kareem Physics Department, College of Science, University of Halabja, Halabja 46018, Iraq https://orcid.org/0000-0001-6273-1309
Othman Abdulrahman Hamad University of Raparin, College of Science, Department of Chemistry, Sulamani 46012, Iraq https://orcid.org/0000-0001-8170-9094

DOI: https://doi.org/10.17308/kcmf.2025.27/12811

Keywords: 3-Acetyl Benzoic Acid, Corrosion Inhibition, DFT, Electron Localized Function, Refractive Index

Abstract

Purpose: Inhibitors of corrosion shield metals from corroding. Such chemicals may be added to a corrosive environment to either halt or slow down metal corrosion. The molecular structure of 3-acetyl benzoic acid (3ABA) C9H8O3 consists of planar molecules. These molecules aggregate by centrosymmetric hydrogen-bond pairing of ordered carboxyl groups. The novelty of the research and its primary objective was to perform a theoretical computational study on derivatives of 3ABA-M (Metal), where M molecule is modified by adding lithium (Li), sodium (Na), and potassium (K).

Experimental part: The study was carried out withing the framework of the density functional theory (DFT) at the B3LYP/6-31G+ (d) level in the Gaussian 09W software. It involved geometrical optimization, analyzing spectral properties, electronic transitions, and the energy gap between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied MolecularOrbital (LUMO). The calculated properties included EHOMO, ELUMO, energy band gap (Egap), ionization energy (IE), electron affinity (EA), absolute electronegativity (χ), global hardness (h), and global softness (S).

Conclusions: The chemical reactivity of the studied molecule was investigated by analyzing its molecular electrostatic potential (MEP) and electron localization function (ELF), using the Multiwfn 3.7 software. Consequently, it was concluded that the large energy gap of 3BAB (5.617 eV) and its high hardness (2.809) correlate with a low refractive index, dielectric constant, and low corrosion inhibition, whereas significant molecular softness of 3ABA-Na (2.88 eV-1) is associated with a high refractive index

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Author Biographies

Rebaz Obaid Kareem, Physics Department, College of Science, University of Halabja, Halabja 46018, Iraq

M.Sc in General Physics, Lecturer at the Departmet of Physics, Faculty of Science, Physics
Department, Halabja University (Kurdistan Region, Iraq)

Othman Abdulrahman Hamad, University of Raparin, College of Science, Department of Chemistry, Sulamani 46012, Iraq

PhD in Organic Chemistry, University of Raparin, College of Science, Department of Chemistry (Sulamani, Iraq)

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