Theoretical study on the relationship between the molecular structure and corrosion inhibition efficiency of long alkyl side chain acetamide and isoxazolidine derivatives

Kara, Yesim S.; Sağdınç, Seda; Eşme, Aslı

doi:10.1134/s2070205112060056

Cited by 21 publications

(6 citation statements)

References 36 publications

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“…Intended for the modest transmission of electrons, the adsorption must happen at the portion of the fragment anywhere the gentleness, σ, has the maximum rate. Rendering to Koopman's theory, the E HOMO and E LUMO of the corrosion inhibiter formula are connected to the potential of ionization (I) and the affinity of electron (A), correspondingly [41]. e extraquantum parameters of the inhibitor formula that bounce appreciated data about the responsive performance are ionization potential (IP), electron affinity (EA), electronegativity (χ), chemical potential (µ), hardness (η), and softness (σ).…”

Section: Eory and Computational Detailsmentioning

confidence: 99%

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

El-Shamy

El-Hadek

Nassef

et al. 2020

Journal of Chemistry

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In this work, the aqueous Lawsonia inermis extract (LI) is investigated as an economic and green deterioration inhibitive formula for steel alloy 4130 in 3.5 wt.% NaCl solutions. The water-based extraction process is considered as one of the cheapest techniques for preparation of active ingredients of natural products. These ingredients play an important role in corrosion mitigation of steel alloy 4130 in saline media. This extract was subjected to three different parameters: inhibitor concentration, rotation speed, and temperature in 3.5 wt.% NaCl solutions. The electrochemical techniques are used to perceive the corrosion behavior, and the obtained results were dedicated to theoretical explorations to assess the features of corrosion inhibition and the adsorption over the steel substrate in 3.5 wt.% NaCl solutions. Affording to the electrochemical techniques of LI showed very promising results against corrosion depending on the inhibitor concentrations. The inhibition efficiency of LI was additionally appraised at three diverse temperatures, and the results disclosed that the inhibition efficiency is decreased. Additionally, the theoretical aspects illuminated that the main active ingredients of LI have a proclivity to coagulate on the steel substrates allowing these areas to paradigm a protecting layer on the steel surfaces. This behavior is in provision of investigational results. Statistical studies were used to examine the consequence of chief constraints (i.e., inhibitor concentration, temperature, and rotation speed) on the inhibition efficiency and the rate of corrosion of steel alloy 4130. The inhibitive effect of LI in contradiction of the corrosion of steel alloy 4130 surfaces is considered by resources of DFT/6-31G(d) calculations. The quantum chemical parameters interrelated to the inhibition efficiency are considered.

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Section: Eory and Computational Detailsmentioning

confidence: 99%

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

El-Shamy

El-Hadek

Nassef

et al. 2020

Journal of Chemistry

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“…The compounds are being adsorbed over these heteroatoms and aromatic rings with their π electrons by the metal surface prevent destructive effect of aggressive acidic medium. As known, besides being structures of these heteroatoms, π electrons available in the various functional groups can also facilitate adsorption of corrosion inhibitors to the metal surface and increase inhibition efficiencies 16 .…”

Section: Resultsmentioning

confidence: 99%

Comparison of Molecular Structures with DFT and HF of Isoxazoline and Isoxazolidine

Kara¹,

Faculty²

2013

Asian J. Chem.

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INTRODUCTION Heterocycles are an important class of compounds not only due to their natural abundance but also because of their similarities with isoxazoline and isoxazolidine mainly due to their pharmacological activity 1. The isoxazoline derivatives have been reported to possess a variety of significant and diverse pharmacological activities such as antibacterial, anti-candida activity, antifungal, HIV-RT activity 2-6. Similarly, the isoxazolidine derivatives have been published to many pharmacological activities such as antibacterial, antiretroviral drug, hypoglycemic agents, anti-inflammatory, anti-tubercular, anticancer 7-12. They have been also reported earlier as corrosion inhibitors 13-14. Recently Yildirim et al. 15 have been investigated experimentally that isoxazoline and isoxazolidine derivatives showed inhibitive properties for iron and its alloys in 2 M HCl solutions 20 h at room temperature. In our previous study, we have performed quantum chemical calculations on acetamides and isoxazolidine derivatives, using the DFT and HF methods 16. The relationships between the structural parameters and corrosion inhibition of isoxazoline derivatives have not been studied yet. Therefore, the aim of this study is to present theoretical study on electronic and molecular structure of three isoxazoline 5-octylsulfanylmethyl-3-phenyl-4,5-dihydroisoxazol (OSPI), [1-(3-phenyl-4,5-dihydro-isoxazol-5-yl)nonan-2-ol (PINO), 9-(3-phenyl-4,5-dihydro-isoxazol-5-yl)nonanoic acid 2-[2-(methoxy-ethoxy)-ethoxy]-ethyl ester

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“…14". The gap energy, ∆E(LUMO-HOMO), is another essential factor that defines the reactivity of inhibitor molecules towards adsorption on metal surfaces [27].…”

Section: G Theoretical Calculationsmentioning

confidence: 99%

Study of the Behavior of Sodium Diclofenac Expired Drug as an Corrosion Inhibitor of Iron in Sulfuric Acid Using UV-VIS Spectrophotometry

AL-abbassi

Taher

Matrood

et al. 2020

IJSRSET

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The effect of Sodium Diclofenac (SD) as an inhibitor of pure iron corrosion in a 1.0 N of sulfuric acid was studied spectrally using a UV-VIS at different temperatures of 343.15, 323.15, 303.15 K. The concentration of dissolved iron was determined spectrally using phenanthroline method. The absorbance of each solution was measured at different times, and the data obtained were used to calculate the corrosion rate, which was found to be a zero-order reaction in the presence and absence of the SD inhibitor. The absorbance was decreased with an increase in inhibitor concentration and an increase in temperature. However, the inhibition efficiency was increased with inhibitor concentration an increase. The inhibitor is adsorbed on the surface of the iron particles according to the Langmuir and Kinetic-thermodynamic model of adsorption isotherm. The results indicated that the reaction is endothermic and unspontaneous. Quantum chemical parameters such as the highest & lowest occupied molecular orbital energy (EHOMO) & (ELUMO), energy gap (ΔE), were calculated and correlated to the experimental data.

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Theoretical study on the relationship between the molecular structure and corrosion inhibition efficiency of long alkyl side chain acetamide and isoxazolidine derivatives

Cited by 21 publications

References 36 publications

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

Optimization of the Influencing Variables on the Corrosion Property of Steel Alloy 4130 in 3.5 wt.% NaCl Solution

Comparison of Molecular Structures with DFT and HF of Isoxazoline and Isoxazolidine

Study of the Behavior of Sodium Diclofenac Expired Drug as an Corrosion Inhibitor of Iron in Sulfuric Acid Using UV-VIS Spectrophotometry

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