Influence of Macrocyclic Ring Size on the Corrosion Inhibition Efficiency of Dibenzo Crown Ether: A Density Functional Study

Hadisaputra, Saprizal; Hamdiani, Saprini; Kurniawan, Muhammad Arsyik; Nuryono, Nuryono

doi:10.22146/ijc.26667

Cited by 26 publications

(10 citation statements)

References 41 publications

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“…Small values of electronegativity cause molecules to easily reach electronic equilibrium so that molecules become more reactive. The high value of electronegativity shows the opposite [28]. Table 1 shows the order of increase in the value of NH 2 < OCH 3 < OH < C 2 H 2 < CH 2 OH < CH 3 < CHO < H < COOCH 3 < COOH < NO 2 .…”

Section: Resultsmentioning

confidence: 99%

“…The corrosion inhibition performance trend of benzilmidazole is related to the energy values of HOMO and LUMO on inhibitor molecules. The HOMO energy (E HOMO ) shows the nature of the molecule to donate electrons, while LUMO energy (E LUMO ) shows the nature of the molecule to receive electrons [28]. The bigger the E HOMO , the stronger an organic inhibitor attach to the metal surfaces.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

Hadisaputra¹,

Purwoko²,

Wajdi³

et al. 2019

Int. J. Corros. Scale Inhib.

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The substituent effects of electron-donating and-withdrawing on the efficiency of corrosion inhibition of benzimidazole and its derivatives have been studied by density functional theory DFT and Møller-Plesset perturbation theory MP2 calculations at aqueous medium. For this investigation, the corrosion inhibition efficiencies of the protonated and non-protonated spesies of benzimidazole and its derivatives were correlated with molecular electronic properties: high occupied molecular orbital (HOMO) and low unoccuppied molecular orbital (LUMO) energies, ionization potential, electron affinity, electronegativity and fraction number of electron transfer. The dipole moment and interaction energy represent the total surface coverage and the strength of the adsorption of inhibitors on the metal surface. Natural bond orbital NBO analysis in term of the second order interaction energies were used to study the contributions of the active sites of inhibitors toward corrosion inhibition performances. The ionization potential of the inhibitors has a strong influence on the efficiency of corrosion inhibitors. It was found that the MP2 method accurately predicted the ionization potential while the DFT failed to mimic the ionization potential of the experimental results. The linear correlation was shown between electronic properties and corrosion inhibition efficiency. Electron donating substituents increase the corrosion inhibition efficiency, whereas electron withdrawing substituents give the opposite effect. The NH 2 substituent contributes highest, whereas NO 2 provides the weakest contribution to the corrosion inhibition efficiency for both non-protonated and protonated species of inhibitors. The second order interaction energy indicated that heteroatom at imidazole position was the main center of electron donating and they received simultaneously significant amount of electron back donation from the metal.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

Hadisaputra¹,

Purwoko²,

Wajdi³

et al. 2019

Int. J. Corros. Scale Inhib.

View full text Add to dashboard Cite

show abstract

“…These parameters are used to determine theoretical parameters such as energy gap (ΔE), hardness (ղ), electronegativity (χ), and the fraction of transferred electron (ΔN) from the inhibitor molecules to the metal. Adsorption of inhibitor molecules to the metal is affected by HOMO and LUMO orbitals [69]. Greater HOMO and LUMO energies produce greater inhibition efficiency.…”

Section: Computational Quantum Study Of Modified Psimentioning

confidence: 99%

“…Modified PSI with aromatic rings has HOMO orbitals that strongly interact with the metallic orbitals generating chemical adsorption [73]. The density of π electrons is easily submitted from the inhibitor HOMO orbital to the metal LUMO orbital with electronic delocalization in the aromatic rings [69]. Electronegativity (χ) is related to the convenience of atom/ion/molecule for attracting electrons.…”

Section: Computational Quantum Study Of Modified Psimentioning

confidence: 99%

The oligosuccinimide and modified polysuccinimide as green corrosion and scale inhibitors

Baari

2023

Chim.Tech.Acta

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Corrosion and scale formation are crucial issues in the petroleum industry. They can inflict metal or other materials breakdown, leading to environmental pollution. Applying scale and corrosion inhibitors is a cost-effective and efficient way of controlling corrosion and scale formation in a fluid system. Much research has been conducted to obtain cheap and safe corrosion or scale inhibitors. Modified polysuccinimides (PSI) are among the organic compounds reported as effective and environmentally friendly corrosion as well as scale inhibitors. The use of various novel green corrosion and scale inhibitors from modified PSI for controlling corrosion reactions or scale formation has not been extensively reviewed. Hence, this review highlights recent studies on preparing PSI/OSI, modifying PSI, and analyzing their performance as corrosion and scale inhibitors. Adsorption study, biodegradation performance, computational quantum study, limitations, and prospects of the inhibitors are also discussed. Therefore, i this work provides an overview of novel modified PSI as effective and safe corrosion or scale inhibitors in different media, for various metals, and on a different scale.

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“…All theoretical calculations are performed with the Gaussian 03 package [21]. The quantum chemical parameters (E HOMO ), the energy of the lowest molecular orbitals (E LUMO ), the ionization potential (I), the electron affinity (A), the absolute electronegativity (χ) , hardness (η), softness (σ), the fraction of electron transferred (ΔN), and the theoretical corrosion inhibitor efficiency (IE theory %) were calculated as previously reported equations [22][23][24].…”

Section: Computational Detailsmentioning

confidence: 99%

A combined experimental and theoretical study of (E)-ethyl 3-(4-methoxyphenyl)acrylate as corrosion inhibitor of iron in 1 M HCl solutions

2018

Int. J. Corros. Scale Inhib.

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The study aimed to isolate, characterize and measure the corrosion inhibition efficiency of (E)ethyl 3-(4-methoxyphenyl)acrylate (EPE) from Kaempferia galanga extract of iron in 1 M HCl solution. The experimental study was conducted with weight loss and electrochemical impedance measurements followed by theoretical study using density functional theory (DFT) method at the B3LYP level of theory. EPE has been successfully isolated and confirmed by spectroscopic techniques. Thermodynamic parameters: activation energy E a , adsorption enthalpy ΔH, entropy ΔS, and Gibbs-free energy of adsorption 0 ads G  indicate physisorption mechanism. The adsorption of EPE on the iron surface follows Temkin's isothermal. It was revealed that the efficiency of corrosion inhibitor of EPE at the maximum tested concentration was 76.22%. Density functional theory (DFT) calculation of EPE was applied to compare the effect of electron donating and withdrawing groups on the efficiency of corrosion inhibitors, as an approach for designing high-efficiency new corrosion inhibitors. The corrosion inhibition performance of the EPE and its derivatives was evaluated using quantum chemical parameters such as frontier orbital energies (E HOMO , E LUMO), ionization potential (I), electron affinity (A), absolute electronegativity (χ), the fraction of electrons transferred (ΔN), corrosion inhibition efficiency (IE%), and binding energy (E). The study shows that the corrosion inhibition efficiency of EPE increases with the addition of the NH 2 function group whereas the NO 2 group gives the opposite result.

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Influence of Macrocyclic Ring Size on the Corrosion Inhibition Efficiency of Dibenzo Crown Ether: A Density Functional Study

Cited by 26 publications

References 41 publications

Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

Theoretical study of the substituent effect on corrosion inhibition performance of benzimidazole and its derivatives

The oligosuccinimide and modified polysuccinimide as green corrosion and scale inhibitors

A combined experimental and theoretical study of (E)-ethyl 3-(4-methoxyphenyl)acrylate as corrosion inhibitor of iron in 1 M HCl solutions

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