Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations

Abuelela, Ahmed M.; Bedair, Mahmoud A.; Zoghaib, Wajdi M.; Wilson, Lee D.; Mohamed, Tarek A.

doi:10.1016/j.molstruc.2020.129647

Cited by 55 publications

(29 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The transfer of the electron is from MBC and HBM to the steel surface, and so protection is mainly a result of the interaction energy between the HOMO—inhibitor and the LUMO—steel, and vice versa. HOMO and LUMO are functions that determine molecules’ capacity for electron-donating and accepting, respectively [ 30 , 31 , 32 ]. Therefore, we can infer that MBC and HBM can adsorb on the steel surface by multiple active sites, providing significant surface coverage and enhanced protection.…”

Section: Resultsmentioning

confidence: 99%

“…On the contrary, the decrease in E LUMO values indicates the high tendency of the molecule to obtain electrons from steel [ 30 , 31 , 32 ]. The difference between E LUMO and E HOMO is related to the reactivity of the molecule.…”

Section: Resultsmentioning

confidence: 99%

“…The difference between E LUMO and E HOMO is related to the reactivity of the molecule. As the smaller is the value of ΔE, the higher is the molecule’s reactivity [ 30 , 31 , 32 ]. Regarding our results in Table 7 , we can find that MBC possesses more electron-donating tendency (E HOMO ) than HBM in all forms (neutral and protonated) and phases (gas and aqueous).…”

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Synthesis and Assessment of Two Malonyl Dihydrazide Derivatives as Corrosion Inhibitors for Carbon Steel in Acidic Media: Experimental and Theoretical Studies

et al. 2021

Self Cite

View full text Add to dashboard Cite

Despite the extensive use of carbon steel in all industrial sectors, particularly in the petroleum industry, its low corrosion resistance is an ongoing problem for these industries. In the current work, two malonyl dihydrazide derivatives, namely 2,2’-malonylbis (N-phenylhydrazine-1-carbothiamide (MBC) and N’1, N’3-bis(-2-hydroxybenzylidene) malonohydrazide (HBM), were examined as inhibitors for the carbon steel corrosion in 1.0 M HCl. Both MBC and HBM were characterised using thin-layer chromatography, elemental analysis, infrared spectroscopy, and nuclear magnetic resonance techniques. The corrosion tests were performed using mass loss measurements, polarisation curves, and electrochemical impedance spectroscopy. It is obtained from the mass loss studies that the optimal concentration for both inhibitors is 2.0 × 10−5 mol/L, and the inhibition efficiencies reached up to 90.7% and 84.5% for MBC and HBM, respectively. Electrochemical impedance spectroscopy (EIS) and potentiodynamic polarisation (PDP) indicate an increased impedance in the presence of both MBC and HBM and mixed-type inhibitors, respectively. Both inhibitors can mitigate corrosion in the range of 298–328 K. Values of free energy changes obtained from the Langmuir model suggest that the inhibitors suppress the corrosion process principally by chemisorption. The computational investigations were conducted to identify the factors connected with the anti-corrosive properties of the examined inhibitors.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis and Assessment of Two Malonyl Dihydrazide Derivatives as Corrosion Inhibitors for Carbon Steel in Acidic Media: Experimental and Theoretical Studies

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…[37] Among these organic inhibitors are phthalazine or phthalazinone derivatives, which have been investigated for their ability to inhibit corrosion of copper, steel, and aluminum in acidic solution using a variety of corrosion detection techniques. [38][39][40][41][42] Theoretical chemistry, particularly quantum chemical simulations, has shown to be an extremely useful tool for deciphering the corrosion inhibition process. [43][44][45][46][47] Because large con-nections between the corrosion inhibition efficiency of the majority of compounds and numerous semi-empirical factors have been discovered, the quantum chemical principle is an effective tool for predicting the inhibition potentials of structurally related organic compounds.…”

Section: Introductionmentioning

confidence: 99%

“…These inhibitors maximize the capacity of the adsorption process to build a protective layer between the metal surface and the corrosive environment, thereby delaying metal disintegration [37] . Among these organic inhibitors are phthalazine or phthalazinone derivatives, which have been investigated for their ability to inhibit corrosion of copper, steel, and aluminum in acidic solution using a variety of corrosion detection techniques [38–42] …”

Section: Introductionmentioning

confidence: 99%

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H₂SO₄

et al. 2021

View full text Add to dashboard Cite

4-(4-methoxy-3-methyl-5 amino phenyl)-1(2H)-phthalazinone (APP), and [4-(4-mehoxy-3-methyl phenyl)-1-oxo-1H-phthalaz-2yl]acetic acid hydrazide (PPH) were synthesized as a novel independently corrosion inhibitor for carbon steel in 0.5 M H 2 SO 4 . Nuclear magnetic resonance, Fourier transform infrared and mass spectroscopy were used to validate the structure of the two anticorrosion compounds. The corrosion rate was studied by electrochemical methods (electrochemical impedance spectroscopy and potentiodynamic polarization) and gravimetric techniques, which clarify that the average corrosion inhibition efficiency of APP and PPH are 86 and 89 %, respectively. Impedance measurements showed that corrosion processes on the surface of LCS are controlled by a charge transfer mechanism. The PPH compound has a greater inhibitory effect on corrosion of low carbon steel. The quantum chemical calculations of APP and PPH were studied using AM1, PM3, and DFT/B3LYP/31G. Moreover, both APP and PPH acted as mixed type corrosion inhibitors. Adsorption of APP and PPH on low carbon steel (LCS) surface was physisorption and best fit to Langmuir isotherm.

show abstract

Antibacterial and anticorrosion behavior of bioactive complexes of selected transition metal ions with new 2‐acetylpyridine Schiff base

Deghadi

Elsharkawy

Ashmawy

et al. 2022

Applied Organom Chemis

View full text Add to dashboard Cite

Successful preparation of Schiff base 4‐(4‐aminophenoxy)‐N‐(1‐(pyridin‐2‐yl)ethylidene)aniline derived from refluxing of 4,4‐oxydianniline with 2‐acetylpyridine within 2 h in 1:1 molar ratio was performed. Different transition metal complexes were synthesized by reacting metal chlorides with the formed ligand in 1:1 molar ratio. Structural features of the complexes were obtained from different tools such as infrared (IR), 1H‐nuclear magnetic resonance (1H‐NMR), ultraviolet–visible (UV‐vis), molar conductivity, thermogravimetric (TG)/differential thermogravimetric (DTG), microanalysis, and mass spectrometry. All complexes had an octahedral structure and Schiff base acted as a neutral bidentate ligand that linked to metal centers via N‐azomethine and N‐pyridine atoms. Cr(III), Fe(III), and Ni(II) complexes were electrolytes while other complexes were nonelectrolytes. The molecular structure of Schiff base was optimized theoretically and its HOMO and LUMO energies were dictated by B3LYP/DFT calculations. The in vitro antibacterial activity versus some selected bacteria species showed that all prepared compounds were biologically active except Fe(III) complex against certain species and Co(II) complex had the highest biological activity values. Molecular docking was used to determine effective binding modes between ligand and its [Co(L)(H2O)2Cl2]·4H2O complex with active sites of 4WJ3, 4ME7, 4K3V, and 3T88 receptors. The strongest binding of Co(II) complex was with the 4ME7 receptor with lowest binding energy value −25.4 kcal mol−1. Schiff base as corrosion inhibitors for mild steel in 1.0‐M HCl had been investigated using electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PP), and electrochemical frequency modulation (EFM). The results showed that the inhibitor acts as a mixed‐type inhibitor. The inhibition efficiency increases with increasing inhibitor concentration to its maximum of 97.5% at 1 × 10−3 M solution. The adsorption model obeys the Langmuir isotherm, and Gibbs free energy was around −40 kJ/mol, indicating that it is spontaneously and chemically adsorbed on the surface. SEM/EDX results proved the sticking of a barrier film on the mild steel sample.

show abstract

Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations

Cited by 55 publications

References 43 publications

Synthesis and Assessment of Two Malonyl Dihydrazide Derivatives as Corrosion Inhibitors for Carbon Steel in Acidic Media: Experimental and Theoretical Studies

Synthesis and Assessment of Two Malonyl Dihydrazide Derivatives as Corrosion Inhibitors for Carbon Steel in Acidic Media: Experimental and Theoretical Studies

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H₂SO₄

Antibacterial and anticorrosion behavior of bioactive complexes of selected transition metal ions with new 2‐acetylpyridine Schiff base

Contact Info

Product

Resources

About

Molecular structure and mild steel/HCl corrosion inhibition of 4,5-Dicyanoimidazole: Vibrational, electrochemical and quantum mechanical calculations

Cited by 55 publications

References 43 publications

Synthesis and Assessment of Two Malonyl Dihydrazide Derivatives as Corrosion Inhibitors for Carbon Steel in Acidic Media: Experimental and Theoretical Studies

Synthesis and Assessment of Two Malonyl Dihydrazide Derivatives as Corrosion Inhibitors for Carbon Steel in Acidic Media: Experimental and Theoretical Studies

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H2SO4

Antibacterial and anticorrosion behavior of bioactive complexes of selected transition metal ions with new 2‐acetylpyridine Schiff base

Contact Info

Product

Resources

About

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H₂SO₄