DFT Calculations of Mesembryanthemum nodiflorum Compounds as Corrosion Inhibitors of Aluminum

Al-Mazaideh, Ghassab M.; Ababneh, Taher S.; Abu‐Shandi, Khalid; Jamhour, R. M. A. Q.; Salman, Haya; Al-Msiedeen, Ashraf; Khalil, Salim M.

doi:10.9734/psij/2016/28273

Cited by 10 publications

(4 citation statements)

References 25 publications

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“…Figure 15 depicts the FT-IR spectra of pure inhibitor and layers formed on CS samples after dipping in 1.0 M HCl for a day in the presence of 300 ppm Furosemide. When the spectra of the inhibitor solution and the spectra of the CS surface after immersion are compared, the two spectra have identical features, suggesting that the compounds were adsorbed on the CS 78 . The results demonstrate the interference mechanism between the inhibitor and the carbon steel surface.…”

Section: Resultsmentioning

confidence: 99%

Furosemide drug as a corrosion inhibitor for carbon steel in 1.0 M hydrochloric acid

Abd El Maksoud,

Fouda,

Badawy

2024

Sci Rep

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Furosemide (4-chloro-2-furan-2-ylmethylamino-5-sulfamoylbenzoic acid) was examined as an inhibitor for the corrosion of carbon steel (CS) in 1.0 M HCl. The investigation included mass loss (ML) and electrochemical techniques: potentiodynamic polarization (PP), electrochemical impedance spectroscopy (EIS), and electrochemical frequency modulation (EFM). The efficiency of inhibition rises with increasing Furosemide concentration and temperature. This compound follows the Temkin isotherm with good fit. The presence of varying quantities influences both anodic metal dissolution and cathodic hydrogen evolution. Scanning electron microscopy (SEM), atomic force microscopy (AFM), X-ray photoelectron spectroscopy (XPS), and Fourier transform infrared spectroscopy (FT-IR) were used to detect the effect of the compound on the CS surface. The molecular inhibitory effect of Furosemide was demonstrated using quantum chemical calculations, and the molecular simulation results demonstrated the adsorption on the carbon steel surface.

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Section: Resultsmentioning

confidence: 99%

Furosemide drug as a corrosion inhibitor for carbon steel in 1.0 M hydrochloric acid

Abd El Maksoud,

Fouda,

Badawy

2024

Sci Rep

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“…The ∆E gap of a molecule represents the difference between E LUMO and E HOMO as a quantum index, It is generally acknowledged that low values of ∆E gap will provide good inhibition performances, because the energy for removing an electron from the last occupied orbital will be low [34]. For the studied inhibitor, the obtained low value of ∆E gap reveals the elevated inhibition efficiency of TZ CDI by improving the reactivity of the molecule, which eases the adsorption of the investigated inhibitor on the mild steel surface.…”

Section: Corrosion Inhibition Performance Of An Organic Heterocyclic mentioning

confidence: 99%

Theoretical Evaluation of the Corrosion Inhibition Performance of an Organic Heterocyclic Compound

Tribak

Skalli

Senhaji

2021

Walailak J Sci & Tech

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The corrosion inhibition performance of a corrosion inhibitor on mild steel in phosphoric acid, namely 5-chloro-1-(2-(dimethylamino) ethyl) indoline-2,3-dione (TZCDI), was theoretically evaluated using density functional theory (DFT) at the B3LYP/6-31G+(d,p) level for all atoms by Gaussian 09W program. The quantum chemical properties, such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO) energy gap (∆Egap), dipole moment (μ), total hardness (η), and electronegativity (χ), were studied, and these descriptors were discussed in connection to the experimental inhibitory efficiency. The local reactivity was analyzed through the Fukui function in order to compare the possible sites for nucleophilic and electrophilic attacks. Accordingly, all data obtained using various theoretical calculation techniques were consistent with experiments.

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“…We have used the DFT method for calculation studies of a series of tautomersims described in a previous report [16,17,18].In this study, the possible tautomers of formamide and fluoro-formamide and their transition states are elaborated using quantum mechanical density functional theory (DFT). DFT results are used to study the stability of all tautomers and transition states at both the carbonyl carbon and at the nitrogen position, as well as details of their relative energies.…”

Section: Introductionmentioning

confidence: 99%

DFT Comparative Study of the Formamide and Fluoro-FormamideTautomers and Their Corresponding Transition States

Al-Msiedeen

2021

Preprint

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Seventeen tautomers of formamide [NH3CO] and thirty one tautomers of fluoro-formamide [NH2FCO] were examined by density functional theory (DFT) calculations. Five methods of DFT (B3LYP/ 6-311++G, B3LYP/ 6-311++G(2df,2p), B3LYP/cc-pVTZ, wB97X-D/6-311++G(2df,2p) and wB97X-D/ cc-pVTZ) were used to calculate the energies and optimized geometries of formamide tautomers. B3LYP/cc-pVTZ method was determined as the best method and used to calculate relative energies, optimized geometries, mulliken charge distributions, Gibbs free energies and enthalpy of formations of all proposed fluoro-formamide/fluoro-formamidic acid tautomers. Ten transition states of formamide tautomers and nineteen transition states of fluoro-formamide tautomers were determined by vibrational frequency calculations (they have an imaginary value of frequency). Using B3LYP/cc-PVTZ, the relatively small energies of formamide (A1) and formamidic acid (A6) (-446246 and -446193kJ.mol -1 , respectively) participate to it being more stable than other formamide/formamidic acid tautomers, as well as for fluoro-formamide (C1) (-706947 kJ.mol -1 ) and fluoro-formamidic acid (C3) (-706855 kJ.mol -1 ). The stability of fluoro-formamide at carbonyl and at nitrogen was discussed using two thermodynamic calculations: Enthalpy of formation [∆H(298)] and Gibbs free energy (∆G) values, positive ∆G values (59 to 114 kJ mol-1) for fluoro-formamidetautomerism confirms the stability of fluoro-formamide at carbonyl.

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DFT Calculations of Mesembryanthemum nodiflorum Compounds as Corrosion Inhibitors of Aluminum

Cited by 10 publications

References 25 publications

Furosemide drug as a corrosion inhibitor for carbon steel in 1.0 M hydrochloric acid

Furosemide drug as a corrosion inhibitor for carbon steel in 1.0 M hydrochloric acid

Theoretical Evaluation of the Corrosion Inhibition Performance of an Organic Heterocyclic Compound

DFT Comparative Study of the Formamide and Fluoro-FormamideTautomers and Their Corresponding Transition States

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