Density Functional Theory Investigation of Some Pyridine Dicarboxylic Acids Derivatives as Corrosion Inhibitors

Abstract

The corrosion inhibition capability of four pyridine dicarboxylic acids was studied using the density functional theory (DFT) method at 6-311G (d, p) basis set. The molecular and electronic properties were investigated to distinguish the best adsorption efficiency on metal surface among the evaluated compounds, namely 2,3-Pyridine dicarboxylic acid, 2,4-Pyridinedicarboxylic acid, 2,5-Pyridine dicarboxylic acid, and 2,6-Pyridinedicarboxylic acid. The relationship between the quantum chemical parameters and inhibition efficiencies was recorded to remark the potential action as corrosion inhibitors. The results of the calculated reactivity parameters such as energy gap (ΔE), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), the fraction of electrons transferred (ΔN), the electrophilicity (ω), molecular electrostatic potential, Mulliken charge, and optimized geometrical structure all supported the advantages of 2,3-Pyridinedicarboxylic acid as a good inhibitor.

DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6′-Diamino-1,1′,3,3′-tetramethyl-5,5′-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione]

“…Density functional theory (DFT) is thought to be the most popular method, with a lower computational cost compared to many other methods. DFT calculations currently yield the most precise and reliable results for different material systems, which are quite compatible with the experimental data [ 25 , 26 , 27 , 28 , 29 , 30 ]. In the present research, a systematic computational examination of a novel member of pyrimidine compounds was performed by using DFT calculations, ADMET, and a molecular docking procedure.…”

Density Functional Theory Studies on New Possible Biobased Gemini Corrosion Inhibitors Derived from Fatty Hydrazide Derivatives

“… 17 Hard molecules typically have large band gap energy since the inhibitors’ reactive sites could only adsorb strongly on the metal surface when the chemical hardness value is at the lowest. 24 , 25 Based on the estimated data, the global hardness of the fatty hydrazides reduced from 3.80 to 2.60 eV according to the following order: CBH > MADH > SDH > GADH > ODH > TADH > AADH, following a similar trend as the band gap energy. Therefore, AADH was expected to have the highest inhibition efficiency, while CBH had the lowest.…”

“…An inhibitor with a higher electronegativity value could attract electrons from the metal surface, forming stronger interactions with the metal steel. 24 , 26 The study found that TADH (4.45 eV) was the most electronegative due to its ring structure and thus more likely to attract electrons through interactions between the aromatic rings’ π-electron clouds with the metal surface 27 and hence greater inhibition efficiency. Overall, the trend of electronegativity increases following the order CBH < AADH < GADH < SDH < MADH < ODH < TADH.…”

Density Functional Theory and Molecular Docking Investigations of the Chemical and Antibacterial Activities for 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

“…Theoretical calculations, such as the Density Functional Theory method (DFT), have emerged as a powerful technique for assessing the structural and spectral properties of organic compounds. Many DFT studies have been published describing a broad range of chalcones properties [15][16][17][18][19]. The characterization of synthesized novel chalcones by substitution groups in their derivative structures was also achieved using DFT [20][21][22].…”