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Research paper thumbnail of Investigation of Newly Pyridazine Derivatives as Corrosion Inhibitors in Molar hydrochloric Acid. Part III: Computational Calculations

International Journal of Electrochemical Science

Quantum chemical calculations, based on DFT methods at B3LYP/6-31G** level of theory, were perfor... more Quantum chemical calculations, based on DFT methods at B3LYP/6-31G** level of theory, were performed, by means of the GAUSSIAN 03 set of programs, on four recognized pyridazine compounds as corrosion inhibitors in acidic media. The objective of this work is to attempt to find relationships between their molecular and electronic structures and inhibition efficiency. The structural parameters, such as the frontier molecular orbital energies (E HOMO and E LUMO), gap of energy E, the charge distribution, the absolute hardness  and softens , the fraction of electrons N transferred from pyridazine molecules to iron as well as electronic parameters such as Mulliken atomic populations and Fukui indices were calculated and discussed. The behaviour of these organic molecules in the presence of solvents, among them water, has facilitated the understanding of the corrosion inhibition process. Significant correlations were obtained between the calculated descriptors and experimental outcomes. The study clearly show that the substitution of an oxygen atom by sulphur one was very beneficial towards corrosion inhibition of mild steel in 1 M HCl.

Research paper thumbnail of DFT-based QSAR Study of Substituted Pyridine-Pyrazole Derivatives as Corrosion Inhibitors in Molar Hydrochloric Acid

International Journal of Electrochemical Science

Research paper thumbnail of DFT Study of 7-R-3methylquinoxalin-2(1H)-ones (R=H; CH3; Cl) as Corrosion Inhibitors in Hydrochloric Acid

International Journal of Electrochemical Science

A theoretical study based on DFT methods at B3LYP/6-31G** level of theory, was carried out, by me... more A theoretical study based on DFT methods at B3LYP/6-31G** level of theory, was carried out, by means of the GAUSSIAN 03 set of programs, on three recently reported quinoxaline derivatives as corrosion inhibitors in acidic media. The computational calculations were undertaken to obtain information about the relationships between the molecular and electronic structures of the studied inhibitors and their experimental corrosion inhibition efficiencies. The structural parameters, such as the frontier molecular orbital energies (E HOMO and E LUMO), gap of energy E, the charge distribution, the absolute hardness  and softness , the fraction of electrons N transferred from the quinoxaline derivatives to the metallic surface, the total negative charge TNC as well as some electronic parameters such as the Natural Populations and the Fukui functions were calculated and discussed. The behaviour of these organic molecules in the presence of water has facilitated the understanding of the corrosion inhibition process.

Research paper thumbnail of Reactivity and Fe-complexation investigation by computational simulation studies on phenyltetrazole derivatives as mild steel corrosion inhibitors in aqueous acidic medium

Journal of Molecular Liquids, 2021

Research paper thumbnail of DFT Theoretical Study of 5-(4-R-Phenyl)-1H-tetrazole (R = H; OCH3; CH3; Cl) as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid

Metals and Materials International, 2019

Quantum chemical study, based on DFT methods at B3LYP/6-31G (d, p) level of theory, of four tetra... more Quantum chemical study, based on DFT methods at B3LYP/6-31G (d, p) level of theory, of four tetrazole compounds, denoted Ph-T, Me-Ph-T, MeO-Ph-T, Cl-Ph-T and reported as corrosion inhibitors in acidic medium, has been investigated in an attempt to find relationships between their molecular electronic properties and their corresponding experimental corrosion inhibition efficiencies. The global reactivity descriptors, such as the frontier molecular orbital energies (E HOMO and E LUMO), energy gap ∆E, electronegativity χ, absolute hardness η and softens σ, fraction of electrons transferred ∆N as well as local selectivity parameters such as Natural Atomic Populations and Fukui indices were also calculated and discussed. The calculations were undertaken in both gaseous and aqueous states for a better approach of the experimental conditions. The results showed that Cl-Ph-T presented the lowest E LUMO and the highest χ indicating its high electron acceptor ability, which can explain its good corrosion inhibition efficiency when compared to the three-other studied tetrazole derivatives.

Research paper thumbnail of DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid

Corrosion Science, 2013

Quantum chemical approach at B3LYP/6-31G(d,p) level of theory, was used to calculate some structu... more Quantum chemical approach at B3LYP/6-31G(d,p) level of theory, was used to calculate some structural and electronic properties of three quinoxaline derivatives, recently reported as mild steel corrosion inhibitors in acidic media, to ascertain the correlation between their experimental inhibitive efficiencies and some of the computed parameters. The results of most of the global reactivity descriptors show that the experimental and theoretical studies agree well and confirm that Me-Q@S is a better inhibitor than Q@S and Cl-Q@S, respectively. In addition, the local reactivity, analyzed through Fukui functions, show that the sulphur atom will be the main adsorption site.

Research paper thumbnail of Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors

Structural Chemistry, 2019

The B3LYP/6-31G(d,p) calculations were conducted to establish a correlation between structural el... more The B3LYP/6-31G(d,p) calculations were conducted to establish a correlation between structural electronic properties and corrosion inhibition efficiencies of four quinoxaline derivatives. The Fukui functions reflecting the local reactivity centers were investigated to determine the Fe-complexes by the studied ligands. Three spin multiplicities were examined and the quintet complexes were the most stable. Five types of interactions between Fe and quinoxaline compounds were studied, i.e., Fe-2S, Fe-2O, Fe-ϕ, Fe-S, and Fe-O among 10 complexes. While the calculated binding energies of the chelating bidentate complexes Fe-2O/2S were the lowest, Fe-ϕ presented a higher energy value without loss of aromaticity.

Research paper thumbnail of Investigation of the crystal structure, electronic and optical properties of Cr-doped BaTiO3 on the Ti site using first principles calculations

Journal of Physics and Chemistry of Solids

Research paper thumbnail of Effect of Strontium (Sr) Doping on the Structural, Electronic and Optical Properties of Zno, by First-Principles Calculations

Social Science Research Network, 2023

Research paper thumbnail of Investigation of the Crystal Structure, Electronic and Optical Properties of Cr-Doped Batio3 on the Ti Site Using First Principles Calculations

Social Science Research Network, 2022

Research paper thumbnail of Investigation of the crystal structure, electronic and optical properties of Cr-doped BaTiO3 on the Ti site using first principles calculations

Journal of Physics and Chemistry of Solids

Research paper thumbnail of Improved first-principles electronic band structure for cubic (Pm 3¯ m) and tetragonal (P4mm, P4/mmm) phases of BaTiO3 using the Hubbard U correction

Computational Materials Science

Research paper thumbnail of Etude DFT des propriétés structurales et électroniques et modes d'interaction avec le fer d'une série de quinoxaline C-substituée utilisée comme inhibiteurs de la corrosion en milieu acide chlorhydrique molaire

Research paper thumbnail of Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution

Journal of Molecular Modeling

Research paper thumbnail of Investigation of Newly Pyridazine Derivatives as Corrosion Inhibitors in Molar hydrochloric Acid. Part III: Computational Calculations

International Journal of Electrochemical Science

Quantum chemical calculations, based on DFT methods at B3LYP/6-31G** level of theory, were perfor... more Quantum chemical calculations, based on DFT methods at B3LYP/6-31G** level of theory, were performed, by means of the GAUSSIAN 03 set of programs, on four recognized pyridazine compounds as corrosion inhibitors in acidic media. The objective of this work is to attempt to find relationships between their molecular and electronic structures and inhibition efficiency. The structural parameters, such as the frontier molecular orbital energies (E HOMO and E LUMO), gap of energy E, the charge distribution, the absolute hardness  and softens , the fraction of electrons N transferred from pyridazine molecules to iron as well as electronic parameters such as Mulliken atomic populations and Fukui indices were calculated and discussed. The behaviour of these organic molecules in the presence of solvents, among them water, has facilitated the understanding of the corrosion inhibition process. Significant correlations were obtained between the calculated descriptors and experimental outcomes. The study clearly show that the substitution of an oxygen atom by sulphur one was very beneficial towards corrosion inhibition of mild steel in 1 M HCl.

Research paper thumbnail of DFT-based QSAR Study of Substituted Pyridine-Pyrazole Derivatives as Corrosion Inhibitors in Molar Hydrochloric Acid

International Journal of Electrochemical Science

Research paper thumbnail of DFT Study of 7-R-3methylquinoxalin-2(1H)-ones (R=H; CH3; Cl) as Corrosion Inhibitors in Hydrochloric Acid

International Journal of Electrochemical Science

A theoretical study based on DFT methods at B3LYP/6-31G** level of theory, was carried out, by me... more A theoretical study based on DFT methods at B3LYP/6-31G** level of theory, was carried out, by means of the GAUSSIAN 03 set of programs, on three recently reported quinoxaline derivatives as corrosion inhibitors in acidic media. The computational calculations were undertaken to obtain information about the relationships between the molecular and electronic structures of the studied inhibitors and their experimental corrosion inhibition efficiencies. The structural parameters, such as the frontier molecular orbital energies (E HOMO and E LUMO), gap of energy E, the charge distribution, the absolute hardness  and softness , the fraction of electrons N transferred from the quinoxaline derivatives to the metallic surface, the total negative charge TNC as well as some electronic parameters such as the Natural Populations and the Fukui functions were calculated and discussed. The behaviour of these organic molecules in the presence of water has facilitated the understanding of the corrosion inhibition process.

Research paper thumbnail of Reactivity and Fe-complexation investigation by computational simulation studies on phenyltetrazole derivatives as mild steel corrosion inhibitors in aqueous acidic medium

Journal of Molecular Liquids, 2021

Research paper thumbnail of DFT Theoretical Study of 5-(4-R-Phenyl)-1H-tetrazole (R = H; OCH3; CH3; Cl) as Corrosion Inhibitors for Mild Steel in Hydrochloric Acid

Metals and Materials International, 2019

Quantum chemical study, based on DFT methods at B3LYP/6-31G (d, p) level of theory, of four tetra... more Quantum chemical study, based on DFT methods at B3LYP/6-31G (d, p) level of theory, of four tetrazole compounds, denoted Ph-T, Me-Ph-T, MeO-Ph-T, Cl-Ph-T and reported as corrosion inhibitors in acidic medium, has been investigated in an attempt to find relationships between their molecular electronic properties and their corresponding experimental corrosion inhibition efficiencies. The global reactivity descriptors, such as the frontier molecular orbital energies (E HOMO and E LUMO), energy gap ∆E, electronegativity χ, absolute hardness η and softens σ, fraction of electrons transferred ∆N as well as local selectivity parameters such as Natural Atomic Populations and Fukui indices were also calculated and discussed. The calculations were undertaken in both gaseous and aqueous states for a better approach of the experimental conditions. The results showed that Cl-Ph-T presented the lowest E LUMO and the highest χ indicating its high electron acceptor ability, which can explain its good corrosion inhibition efficiency when compared to the three-other studied tetrazole derivatives.

Research paper thumbnail of DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid

Corrosion Science, 2013

Quantum chemical approach at B3LYP/6-31G(d,p) level of theory, was used to calculate some structu... more Quantum chemical approach at B3LYP/6-31G(d,p) level of theory, was used to calculate some structural and electronic properties of three quinoxaline derivatives, recently reported as mild steel corrosion inhibitors in acidic media, to ascertain the correlation between their experimental inhibitive efficiencies and some of the computed parameters. The results of most of the global reactivity descriptors show that the experimental and theoretical studies agree well and confirm that Me-Q@S is a better inhibitor than Q@S and Cl-Q@S, respectively. In addition, the local reactivity, analyzed through Fukui functions, show that the sulphur atom will be the main adsorption site.

Research paper thumbnail of Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors

Structural Chemistry, 2019

The B3LYP/6-31G(d,p) calculations were conducted to establish a correlation between structural el... more The B3LYP/6-31G(d,p) calculations were conducted to establish a correlation between structural electronic properties and corrosion inhibition efficiencies of four quinoxaline derivatives. The Fukui functions reflecting the local reactivity centers were investigated to determine the Fe-complexes by the studied ligands. Three spin multiplicities were examined and the quintet complexes were the most stable. Five types of interactions between Fe and quinoxaline compounds were studied, i.e., Fe-2S, Fe-2O, Fe-ϕ, Fe-S, and Fe-O among 10 complexes. While the calculated binding energies of the chelating bidentate complexes Fe-2O/2S were the lowest, Fe-ϕ presented a higher energy value without loss of aromaticity.

Research paper thumbnail of Investigation of the crystal structure, electronic and optical properties of Cr-doped BaTiO3 on the Ti site using first principles calculations

Journal of Physics and Chemistry of Solids

Research paper thumbnail of Effect of Strontium (Sr) Doping on the Structural, Electronic and Optical Properties of Zno, by First-Principles Calculations

Social Science Research Network, 2023

Research paper thumbnail of Investigation of the Crystal Structure, Electronic and Optical Properties of Cr-Doped Batio3 on the Ti Site Using First Principles Calculations

Social Science Research Network, 2022

Research paper thumbnail of Investigation of the crystal structure, electronic and optical properties of Cr-doped BaTiO3 on the Ti site using first principles calculations

Journal of Physics and Chemistry of Solids

Research paper thumbnail of Improved first-principles electronic band structure for cubic (Pm 3¯ m) and tetragonal (P4mm, P4/mmm) phases of BaTiO3 using the Hubbard U correction

Computational Materials Science

Research paper thumbnail of Etude DFT des propriétés structurales et électroniques et modes d'interaction avec le fer d'une série de quinoxaline C-substituée utilisée comme inhibiteurs de la corrosion en milieu acide chlorhydrique molaire

Research paper thumbnail of Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution

Journal of Molecular Modeling