1,2-Diaminoanthraquinone as Corrosion Inhibitor for Mild Steel in Hydrochloric Acid: Weight Loss and Quantum Chemical Study

Obi-Egbedi, N.O.; Essien, Kufre Edet; Obot, I.B.; Ebenso, Eno E.

doi:10.1016/s1452-3981(23)15045-0

Cited by 67 publications

(2 citation statements)

References 38 publications

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“…Hence, the lower the energy gap of a molecule, the more reactive and the less stable it is. 41,42 Nimbidiol gave a lower energy gap value than nimbidic acid, desacetylnimbinolide, O-methylazadironolide, and Desfurano-6α-hydroxyazadiradione (Table 2). Hence, the reactivity of the molecules is in the order of nimbidiol > desacetylnimbinolide > desfurano-6α-hydroxyazadiradione > O-methylazadironolide > nimbidic acid while the stability of the identified phytochemicals is nimbidic acid > O-methylazadironolide > desflurane-6α-hydroxyazadiradione > desacetylnimbinolide > nimbidiol (Table 2).…”

Section: Resultsmentioning

confidence: 99%

Section: Dft Studies Of Identified Phytochemicalsmentioning

confidence: 99%

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LC-MS Analysis, Computational Investigation, and Antimalarial Studies of Azadirachta indica Fruit

Faloye

Adesida

Oguntimehin

et al. 2023

Bioinform Biol Insights

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Malaria is a deadly disease that continues to pose a threat to children and maternal well-being. This study was designed to identify the chemical constituents in the ethanolic fruit extract of Azadirachta indica, elucidate the pharmacological potentials of identified phytochemicals through the density functional theory method and carry out the antimalarial activity of extract using chemosuppression and curative models. The liquid chromatography-mass spectrometry (LC-MS) analysis of the ethanolic extract was carried out, followed by the density functional theory studies of the identified phytochemicals using B3LYP and 6-31G (d, p) basis set. The antimalarial assays were performed using the chemosuppression (4 days) and curative models. The LC-MS fingerprint of the extract led to the identification of desacetylnimbinolide, nimbidiol, O-methylazadironolide, nimbidic acid, and desfurano-6α-hydroxyazadiradione. Also, the frontier molecular orbital properties, molecular electrostatic potential, and dipole moment studies revealed the identified phytochemicals as possible antimalarial agents. The ethanolic extract of A indica fruit gave 83% suppression at 800 mg/kg, while 84% parasitaemia clearance was obtained in the curative study. The study provided information about the phytochemicals and background pharmacological evidences of the antimalarial ethnomedicinal claim of A indica fruit. Thus, isolation and structure elucidation of the identified phytochemicals from the active ethanolic extract and extensive antimalarial studies towards the discovery of new therapeutic agents is recommended for further studies.

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Section: Resultsmentioning

confidence: 99%

Section: Dft Studies Of Identified Phytochemicalsmentioning

confidence: 99%

LC-MS Analysis, Computational Investigation, and Antimalarial Studies of Azadirachta indica Fruit

Faloye

Adesida

Oguntimehin

et al. 2023

Bioinform Biol Insights

View full text Add to dashboard Cite

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Tailoring Hierarchical Zeolites with Designed Cationic Surfactants and Their High Catalytic Performance

Zhang

Liu

et al. 2017

Chemistry An Asian Journal

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Three hierarchical porous zeolites (H-*BEA, H-MTW, and H-*MRE) were successfully synthesized with the assistance of designed cationic surfactants under hydrothermal synthesis conditions. The as-synthesized zeolite samples can be easily regulated by changing the number of long hydrophobic n-alkyl chains. Also, we investigated the relationship between the length of the surfactant and the formation of the microporous structure of the zeolite. Furthermore, the alkylation of benzene with propene was performed as a probe reaction to evaluate the catalytic performance of the synthesized hierarchical zeolites. The resulting materials were characterized by using a complementary combination of techniques, that is, X-ray powder diffraction, N adsorption-desorption isotherms, scanning electron microscopy, transmission electron microscopy, Fourier transform IR spectroscopy, Si and Al MAS NMR spectroscopies, thermogravimetric analysis, and computer simulation. These analysis results indicated that quaternary ammonium surfactants acted as organic structure-directing agents (OSDAs) in the formation of these hierarchical zeolite samples, whether the surfactant had long hydrophobic tail groups or not. The simulation results indicated that the organic molecules with no long hydrophobic chain could lead to the synthesis of zeolite through charge control, and the hydrophobic molecules with long hydrophobic chains could form zeolites through orbital control. These hierarchical zeolites showed improved catalytic activity towards the industrially relevant alkylation of benzene with propene compared with conventional zeolites with the same frameworks. More importantly, the success of using quaternary ammonium surfactants with no hydrophobic n-alkyl tail group in the synthesis of hierarchically structured mesoporous zeolites provides a new pathway for the synthesis of hierarchical porous materials by a soft-templating method.

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Theoretical and experimental approach of inhibition effect by sulfamethoxazole on mild steel corrosion in 1‐M HCl

Prasanna¹,

Praveen

Hebbar

et al. 2018

Surface & Interface Analysis

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The inhibition effect of sulfamethoxazole on mild steel corrosion in 1‐M hydrochloric acid solution is investigated by electrochemical and quantum chemical measurements. Electrochemical polarization studies show that sulfamethoxazole acts as a mixed‐type corrosion inhibitor. The adsorption of the inhibitor on mild steel in 1‐M hydrochloric acid system is studied at different temperatures (303‐333 K). The adsorption of sulfamethoxazole on mild steel surface is an exothermic process and obeys the Temkin adsorption isotherm. Based on the potential of zero charge values and quantum chemical parameters, the mechanism of adsorption is proposed.

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1,2-Diaminoanthraquinone as Corrosion Inhibitor for Mild Steel in Hydrochloric Acid: Weight Loss and Quantum Chemical Study

Cited by 67 publications

References 38 publications

LC-MS Analysis, Computational Investigation, and Antimalarial Studies of Azadirachta indica Fruit

LC-MS Analysis, Computational Investigation, and Antimalarial Studies of Azadirachta indica Fruit

Tailoring Hierarchical Zeolites with Designed Cationic Surfactants and Their High Catalytic Performance

Theoretical and experimental approach of inhibition effect by sulfamethoxazole on mild steel corrosion in 1‐M HCl

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