Theoretical predictions of anti-corrosive properties of THAM and its derivatives

Malinowski, Szymon; Jaroszyńska-Wolińska, Justyna; Herbert, Tony

doi:10.1007/s00894-017-3528-0

Cited by 52 publications

(13 citation statements)

References 23 publications

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“…Soft chemical compounds with low η (global hardness) and high σ (global softness) are characterized by a higher ability to donate electrons to the metal surface, thus a higher ability to form protective layers and consequently to have higher inhibition potential of the corrosion process. On the other hand, the compounds that belong to the group of hard molecules with high σ value and low η value are characterized by the exactly opposite abilities to inhibit the corrosion process occurring on the surface of metal structures [ 20 ]. As shown in Figure 5 and Figure 6 , the increase in the neutral amine subcategory causes a decrease in the η value and an increase in the σ value.…”

Section: Resultsmentioning

confidence: 99%

“…For example, tyrosine, methionine [ 11 ] alanine, cysteine and S-methyl cysteine [ 12 ] in iron protection, l-cysteine on bronze [ 13 ] and aluminum alloy [ 14 ], methionine and proline on carbon steel [ 15 ], tricine on zinc [ 16 ], glycine, alanine valine and tyrosine on copper [ 17 ] or proline on tin [ 18 ]. Moreover, anticorrosive properties have also been observed for many derivatives of amine compounds i.e., epoxy-amine [ 19 ] or THAM [ 20 ]. Farahati et al used 4-(pyridin-3-yl) thiazol-2-amine for corrosion inhibition of copper in hydrochloric acid with theoretical and experimental methods, where MD simulations confirmed the results obtained by using conventional methods [ 21 ].…”

Section: Introductionmentioning

confidence: 99%

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Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines

2021

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Destructive corrosion processes lead to the loss of primary mechanical properties of metal construction materials, which generates additional costs during their maintenance connected with repairs and protection. The effectiveness of corrosion inhibitors can be determined by using many methods, in particular quantum chemical modeling. The subject of the theoretical analyses presented in this work involves the anticorrosion properties of amines with various chemical structures. Evaluation of the corrosion inhibition properties of selected amines was performed on the basis of the HOMO–LUMO energy gap, dipole moment (µ), electronegativity (χ) determined as a result of the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO). Moreover, the HSAB (Hard and Soft Acids and Bases) theory was used to explain the reactivity of the analyzed amines, while the Mulliken population analysis was used to determine their electrostatic interactions with the surface of protected metal. The obtained results indicate that the protonation reaction of aliphatic amines leads to a change in the nature of the formation of a coordination bond with the surface of the protected metal. In turn, the quantum chemical calculations showed that the protonation reaction of aliphatic amines leads to a decrease in their corrosion inhibition efficiency. Most of the analyzed parameters indicated that tertiary amines are characterized by the highest corrosion inhibition efficiency.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines

2021

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“…Quantum chemical computations are powerful tools commonly applied in studying the corrosion inhibitive effect of organic compounds in terms of chemical reactivity through interpreting some molecular parameters from the energy of frontier molecular orbital (FMOs) (Ebenso et al , 2010; Malinowski et al , 2018; Sasikumar et al , 2015; Tan et al , 2018). The molecular reactivity of a compound is a complex function of interaction between its HOMO and LUMO levels.…”

Section: Resultsmentioning

confidence: 99%

Experimental and computational simulations for the effect of new Arylfuranylnicotinamidine derivatives against degradation of carbon steel in acid solutions

Fouda¹,

Ismail²,

Abou-Shahba³

et al. 2019

MMMS

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Purpose The purpose of this paper is to investigate three Arylfuranylnicotinamidine derivatives against corrosion of carbon steel (C-steel) in 1.0 M HCl by chemical and electrochemical means. The inhibition efficiency (%IE) increases with increasing the dose of inhibitors. The tested compounds exhibited improved performance at elevated temperature, with %IE reaching 93 percent at 21 µM. Tafel polarization method revealed that the tested compounds act as mixed-type inhibitors. The inhibition action was rationalized due to chemical adsorption of inhibition molecules on C-steel surface following Temkin’s isotherm. Surface examination was carried out by AFM and FTIR techniques. Further, theoretical chemical approaches were used to corroborate the experimental findings. Design/methodology/approach Experimental and computational methods were applied to investigate the efficiency of these new compounds. These studies are complemented with spectral studies and surface morphological scan by AFM. The theoretical results indicate good correlation with experimental findings. Findings The tested derivatives are promising corrosion inhibitors for C-steel in the acid environment. The molecular scaffold of this class of compounds can be used to design new highly efficient inhibitors by screening its activity by modeling studies. Originality/value The studied compounds are safe inhibitors and greatly adsorbed on Fe surface. The action of compounds is enhanced with temperature, which means these compounds can be used in higher temperature systems. The new compounds are effective at very low concentration.

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“…erefore, these compounds can adsorb on the metal surface. Besides, the presence of benzene rings in the molecule increases the electrostatic interaction between inhibitors and metal surfaces [5], helping to enhance metal corrosion inhibition for a long time; thus, it is an important factor to consider.…”

Section: Introductionmentioning

confidence: 99%

A Study of 1-Benzyl-3-phenyl-2-thiourea as an Effective Steel Corrosion Inhibitor in 1.0 M HCl Solution

Huong

Dương

Nam

2021

Journal of Chemistry

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1-Benzyl-3-phenyl-2-thiourea (BPTU) was studied as a steel corrosion inhibitor in 1.0 M HCl solution. Experimental methods were conducted including potentiodynamic polarization measurement (PPM), electrochemical impedance spectroscopy (EIS), and scanning electron microscopy (SEM) analysis. Quantum calculations were performed at B3LYP/6-311G(d,p). Hexamethylenetetramine (URO) was selected for comparison with BPTU. The results showed that BPTU with the concentration of 2 × 10−4 M and at the temperature of 30°C could protect the steel surface with the highest inhibition efficiency of 94.99% and 94.30% according to EIS and PPM, respectively. High temperature decreased BPTU’s ability to inhibit the steel corrosion. The adsorption of BPTU on the steel surface is followed by the modified Langmuir isotherm. Quantum chemical calculations showed that the thiourea functional group is the main adsorption center of BPTU. The experimental results are completely consistent with theoretical calculations.

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Theoretical predictions of anti-corrosive properties of THAM and its derivatives

Cited by 52 publications

References 23 publications

Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines

Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines

Experimental and computational simulations for the effect of new Arylfuranylnicotinamidine derivatives against degradation of carbon steel in acid solutions

A Study of 1-Benzyl-3-phenyl-2-thiourea as an Effective Steel Corrosion Inhibitor in 1.0 M HCl Solution

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