Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid

Karuvalam, Ranjith P.; Ignatious, Angel; Panicker, C. Yohannan; Sureshkumar, B.; Armaković, Stevan; Armaković, Sanja J.; Alsenoy, C. Van; Anto, P.L.

doi:10.1016/j.molstruc.2022.133315

Cited by 6 publications

(3 citation statements)

References 69 publications

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“…These bands pronounced at 3172.4 cm -1 and 1546.2 cm -1 subsequent to stretching and bending vibration of the absorbed water molecules respectively shown in Figure 2a. The main absorption peaks at 534.2, 709.3 and 978.0 cm -1 was assigned to the C-C, C-N, N-O and C-N-C bending vibrations respectively (18) . Figure 2b shows the absorption peak at 3092.6-3202.6 cm -1 be assigned to the stretching vibration of surface -O 2 N group attributed to the blue shifted region due to the interaction between the C-N and Nitro groups.…”

Section: Ft-ir Analysismentioning

confidence: 99%

Corrosion Inhibition of Mild Steel by Newly Synthesized 1-[(4-nitrophenyl)methyl]-4-(pyridin-2- yl)piperazine in HCl Acid Medium

Anbalagan,

Ravishankar,

Sivakumar

et al. 2023

IJST

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Objectives: To use the newly synthesized efficient organic corrosion inhibitor 1-[(4-nitrophenyl)methyl]-4-(pyridin-2-yl)piperazine (NMPP) to carry out on mild steel corrosion inhibition study. Methods: The 1-[(4-nitrophenyl)methyl]-4-(pyridin-2-yl)piperazine (NMPP) organic inhibitor was synthesized by condensation polymerization. The organic inhibitor NMPP, was chara cterized by Fourier transform infrared (FTIR), and high resolution scanning electron microscope (HR-SEM). The inhibition action of the polymer composite was investigated by conventional weight loss method, and electrochemical impedance spectroscopy (EIS). Findings: The maximum corrosion inhibition efficiency of 88.34 % was obtained at concentration level of 6 % at 303K. The results revealed NMPP as a mixed type corrosion inhibitor, the thermodynamic and kinetic parameters also revealed adsorption of catalyst on to mild surface as exothermic and the adsorption was confirmed by conventional weight loss method. Novelty: FT-IR analysis reveals that predominant peaks are the interaction between inhibitor and mild steel surfaces. The morphology of mild steel coupons was investigated by HR-SEM. The HR-SEM results showed novel inhibitor to have inhibited corrosion on mild steel in 1 M HCL on CO 2 environment.

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Section: Ft-ir Analysismentioning

confidence: 99%

Corrosion Inhibition of Mild Steel by Newly Synthesized 1-[(4-nitrophenyl)methyl]-4-(pyridin-2- yl)piperazine in HCl Acid Medium

Anbalagan,

Ravishankar,

Sivakumar

et al. 2023

IJST

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show abstract

“…The FT-IR spectrum representation of the inhibitor molecule NPPMPQC was shown in Figure 1 (a). The amide group of NPPMPQC was shown as a sharp peak at 3425 and 3340 cm -1 (NH stretching;) (17) . The characteristic peaks at 1695 and1603 cm -1 is assigned to the stretching vibration of C=O and C=C group of the amide linkage and aromatic moity.…”

Section: Ft-ir Characterization Of Nppmpqcmentioning

confidence: 99%

“…Presence of carbonyl group attached NH groups donating two electrons contributes to the inhibition on mild steel surface and aromatic moity group also enhances the inhibition efficiency because the electron density is more towards aromatic moity group. As a result, the net negative charge developed on the aromatic group results in good inhibition effect (17) . In the presence of hydrochloric acid, protonation can occur on carbonyl oxygen atom or nitrogen atom.…”

Section: Uv-visible Spectrum Of Nppmpqcmentioning

confidence: 99%

Synthesis, Characterization and Corrosion Inhibition study of N-(4-((4-(pyridin-2-yl) piperazin-1-yl) methyl) phenyl) quinoline-6-carboxamide on Mild Steel under HCl Solution

Anbalagan¹,

Ravishankar²,

Sivakumar³

et al. 2023

IJST

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Objectives: To use the newly synthesized efficient organic corrosion inhibitor N-(4-((4-(pyridin-2-yl) piperazin-1-yl)methyl)phenyl)quinoline-6-carboxamide to carry out on mild steel corrosion inhibition study. Methods: N-(4-((4-(pyridin-2-yl)piperazin-1-yl)methyl)phenyl)quinoline-6-carboxamide was synthesized by stirring method under 0 o C to room temperature at 12 hrs. The synthesized organic inhibitor was characterized by 1 H NMR, 13 C NMR, UV and FTIR spectroscopy. The inhibition effect of organic inhibitor on the mild steel corrosion was investigated with weight loss measurement by gold measuring weighing balance. The inhibitor anchored down on the mild steel surface was analyzed by scanning electron microscopy and Atomic Force Microscopy. Findings: The inhibitor shows a better inhibition efficiency of maximum 74.41% in 1N HCl medium. In addition to this adsorption isothermal models were also interpreted to fit the adsorption behavior of the inhibitor compound on mild steel surface. Thus, the result shows the Langmuir adsorption isotherm. As a result, the interactions between inhibitor and mild steel surface have chemisorptions. Novelty: The N-(4-((4-(pyridin-2-yl) piperazin-1-yl)methyl)phenyl)quinoline-6-carboxamide shows better corrosion inhibition efficiency (74.41%). In addition, inhibitor and mild steel surface show chemisorptions interaction, which confirms free energy and enthalpy of adsorption.

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Synthesis, Solvent effects, Chemical reactivity, Molecular Docking and Molecular Dynamic Studies of Triazole derivative

Venkatesh,

Sixto-López,

Vennila

et al. 2024

Journal of Molecular Structure

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Spectroscopic investigations, DFT calculations, molecular docking and MD simulations of 3-[(4-Carboxyphenyl) carbamoyl]-4-hydroxy-2-oxo-1, 2-dihydroxy quinoline-6-carboxylic acid

Cited by 6 publications

References 69 publications

Corrosion Inhibition of Mild Steel by Newly Synthesized 1-[(4-nitrophenyl)methyl]-4-(pyridin-2- yl)piperazine in HCl Acid Medium

Corrosion Inhibition of Mild Steel by Newly Synthesized 1-[(4-nitrophenyl)methyl]-4-(pyridin-2- yl)piperazine in HCl Acid Medium

Synthesis, Characterization and Corrosion Inhibition study of N-(4-((4-(pyridin-2-yl) piperazin-1-yl) methyl) phenyl) quinoline-6-carboxamide on Mild Steel under HCl Solution

Synthesis, Solvent effects, Chemical reactivity, Molecular Docking and Molecular Dynamic Studies of Triazole derivative

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