Novel triazole derivatives as ecological corrosion inhibitors for mild steel in 1.0 M HCl: experimental &amp; theoretical approach

Nahlé, Ayssar; Salim, Rajae; Hajjaji, F. El; Aouad, Mohamed Reda; Messali, Mouslim; Ech–chihbi, E.; Hammouti, B.; Taleb, M.

doi:10.1039/d0ra09679b

Cited by 53 publications

(15 citation statements)

References 55 publications

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“…It can be seen from these results that the calculated values of f k + are naturally localized on C1, C41, C6 and C40, which further suggests that these atoms are responsible for forming a back bond by accepting that the electron comes from the working electrode surface, while C1, C6, C5, C8 and N20 are the most active sites for the electrophilic attacks since they recorded the highest values of f k − . This result implies that these sites are suitable for donor-acceptor interactions and thus facilitate the adsorption of brilliant blue on the surface [47][48][49]. These results confirm the reactivity discussed above based on frontier molecular orbitals (HOMO, LUMO) and ESP maps.…”

Section: Dft Studiessupporting

confidence: 85%

Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

et al. 2021

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To develop an electrochemical sensor for electroactive molecules, the choice and prediction of redox reactive sites of the modifier play a critical role in establishing the sensing mediating mechanism. Therefore, to understand the mediating mechanism of the modifier, we used advanced density functional theory (DFT)-based quantum chemical modeling. A carbon paste electrode (CPE) was modified with electropolymerization of brilliant blue, later employed for the detection of paracetamol (PA) and folic acid (FA). PA is an analgesic, anti-inflammatory and antipyretic prescription commonly used in medical fields, and overdose or prolonged use may harm the liver and kidney. The deficiency of FA associated with neural tube defects (NTDs) and therefore the quantification of FA are very essential to prevent the problems associated with congenital deformities of the spinal column, skull and brain of the fetus in pregnant women. Hence, an electrochemical sensor based on a polymerized brilliant blue-modified carbon paste working electrode (BRB/CPE) was fabricated for the quantification of PA and FA in physiological pH. The real analytical applicability of the proposed sensor was judged by employing it in analysis of a pharmaceutical sample, and good recovery results were obtained. The potential excipients do not have a significant contribution to the electro-oxidation of PA at BRB/CPE, which makes it a promising electrochemical sensing platform. The real analytical applicability of the proposed method is valid for pharmaceutical analysis in the presence of possible excipients. The prediction of redox reactive sites of the modifier by advanced quantum chemical modeling-based DFT may lay a new foundation for researchers to establish the modifier–analyte interaction mechanisms.

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Section: Dft Studiessupporting

confidence: 85%

Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

et al. 2021

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“…It can be seen from Table 2 Fukui indices that the calculated values of for polysorbate 80 are typically localized on C24, C34, C33, and O26 which leads us to suggest that these atoms are able to form a back bond by accepting the electron comes from the working electrode surface. On the other hand, C33, C34, O16 and O10 are the most active sites for the electrophilic attacks since recording the highest values of implying that suitable to donor–acceptor interactions and thus facilitate the adsorption of polysorbate 80 on the materials surface 52 . These results were confirming the results obtained by frontier orbital molecular (HOMO, LUMO) and ESP map.…”

Section: Resultsmentioning

confidence: 99%

An experimental and theoretical approach to electrochemical sensing of environmentally hazardous dihydroxy benzene isomers at polysorbate modified carbon paste electrode

Ganesh

Kim

Salim

2022

Sci Rep

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It is well known that, surfactants provide a neutral, positive and/or negative charge on the electrode surface by forming a monolayer, which in turn affects the charge transfer and redox potential during the electroanalysis process. However, the molecular level understanding of these surfactant-modified electrodes is worth investigating because the interaction of the analyte with the electrode surface is still unclear. In this report, we used quantum chemical models based on computational density functional theory (DFT) to investigate the polysorbate 80 structure as well as the locations of energy levels and electron transfer sites. Later, the bare carbon paste electrode (bare/CPE) was modified with polysorbate 80 and used to resolve the overlapped oxidation signals of dihydroxy benzene isomers. The m/n values obtained at polysorbate/CPE was approximately equal to 1, signifying the transfer of same number of protons and electrons. Moreover, the analytical applicability of the modified electrode for the determination of catechol (CC) and hydroquinone (HQ) in tap water samples gave an acceptable recovery result. Overall, the application of DFT to understand the molecular level interaction of modifiers for sensing applications laid a new foundation for fabricating electrochemical sensors.

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“…The adsorption layer may then block the active sites, effectively isolating the tested coupon from the acidic environment. Compared with the triazoles corrosion inhibitors investigated previously (Table 2), EMTP showed more favorable corrosion-inhibiting performance [32,33]. In HCl solutions, the inhibition efficacy of the current inhibitor (EMTP) can be compared with other reported inhibitors that use corrosion inhibitors derived from tria- In HCl solutions, the inhibition efficacy of the current inhibitor (EMTP) can be compared with other reported inhibitors that use corrosion inhibitors derived from triazoles to protect the corrosion of mild steel.…”

Section: Weight Loss Techniquesmentioning

confidence: 93%

Insights into Corrosion Inhibition Behavior of a 5-Mercapto-1, 2, 4-triazole Derivative for Mild Steel in Hydrochloric Acid Solution: Experimental and DFT Studies

et al. 2021

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A triazole heterocyclic compound namely 3-(4-ethyl-5-mercapto-1, 2, 4-triazol-3-yl)-1-phenylpropanone (EMTP) was examined for its corrosion protection of mild steel (MS) against 1 M hydrochloric acid medium using gravimetric techniques. EMTP exhibited excellent corrosion protection performance at low and high concentrations towards MS in HCl solution. Comparison of corrosion protection performance of EMTP and its parent triazole and temperature effects of on inhibition efficacy were also studied. EMTP has potential corrosion inhibitor for mild steel in 1.0 M hydrochloric acid solution with the highest protection efficacy of 97% at 303 K. The weight loss findings implied that EMTP protects the metal surface corrosion through the creation of a protective layer at the surface mild steel–corrosive solution interface. The inhibitive efficacy increases with the increase of inhibitor concentration and decreases with increased temperature. The adsorption of EMTP on the surface of MS follows Langmuir’s adsorption isotherm process. DFT method was conducted on EMTP molecule to calculate the quantum chemical parameters and to determine the relationship between the molecular structure of EMTP and protection performance. The molecular parameters, such as energy gap and frontier molecular orbital (highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)), and the absolute electronegativity (χ) value from inhibitor molecules to unoccupied d-orbital of iron atoms on the mild steel surface were also determined and correlated with protection efficiency. The theoretical findings revealed that the protection performance of EMTP increased with the increase in HOMO energy, and the nitrogen, oxygen and sulfur atoms are most probable positions for bonding through giving electrons to the d-orbital of iron atoms on the mild steel surface.

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Novel triazole derivatives as ecological corrosion inhibitors for mild steel in 1.0 M HCl: experimental & theoretical approach

Abstract: The present paper illustrates the investigation of two novel ecological triazole derivative corrosion inhibitors, namely ethyl 2-(4-phenyl-1H-1,2,3-triazol-1-yl) acetate [Tria-CO2Et], and 2-(4-phenyl-1H-1,2,3-triazol-1-yl) acetohydrazide [Tria-CONHNH2].

Cited by 53 publications

References 55 publications

Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

An experimental and theoretical approach to electrochemical sensing of environmentally hazardous dihydroxy benzene isomers at polysorbate modified carbon paste electrode

Insights into Corrosion Inhibition Behavior of a 5-Mercapto-1, 2, 4-triazole Derivative for Mild Steel in Hydrochloric Acid Solution: Experimental and DFT Studies

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