Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors

Adnani, Zineb El; Mcharfi, Mohammed; Sfaira, M.; Benzakour, M.; Benjelloun, Adil Touimi; Hammouti, B.; Emran, Khadijah M.

doi:10.1007/s11224-019-01435-5

Cited by 6 publications

(1 citation statement)

References 41 publications

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“…The HOMO and LUMO values are very important in predicting chemical descriptors such as the HOMO‐LUMO gap and the electron affinity (EA) . A small ΔEL‐H gap denotes the better reactivity of the formed complex, while a larger ΔEL‐H gap value signifies better thermodynamic stability .…”

Section: Resultsmentioning

confidence: 99%

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

et al. 2019

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Quantum chemical calculations based on DFT are employed to study the electronic structure and binding affinity of chelators used in the removal of iron sulphide scales. Three chelating agents, EDTA, HEDTA, and DTPA, are considered in this work. The complexes showed a coordination number of 5, 6, and 7 for Fe 2þ and Fe 3þ ions with HEDTA, EDTA, and DTPA, respectively. However, regarding EDTA, Fe 3þ could coordinate with an additional water molecule and form a seven-coordinate complex. The calculated binding energies agreed with the experimental stability constants of the chelators in the order DTPA > EDTA > HEDTA for both Fe 2þ /Fe 3þ complexes. The binding free energies showed a spontaneous reaction with Fe 3þ having a stronger binding affinity than Fe 2þ due to electrostatic forces. This investigation provides insights regarding how chelators that are applied in iron sulphide scale removal may be designed by increasing the number of nitrogen atoms to above the number of carboxylate groups.

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Section: Resultsmentioning

confidence: 99%

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

et al. 2019

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A DFT study of the adsorption of vanillin on Al(111) surfaces

Bouhadouache,

Allal,

Taier

et al. 2024

Struct Chem

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Part II: Impact of ionic liquids as anticorrosives and additives on Ni-Co alloy electrodeposition: Experimental and DFT study

Omar

Al-Fakih

Aziz

et al. 2021

Arabian Journal of Chemistry

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Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors

Cited by 6 publications

References 41 publications

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

A DFT study of the adsorption of vanillin on Al(111) surfaces

Part II: Impact of ionic liquids as anticorrosives and additives on Ni-Co alloy electrodeposition: Experimental and DFT study

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Reactivity and Fe complexation analysis of a series of quinoxaline derivatives used as steel corrosion inhibitors

Cited by 6 publications

References 41 publications

Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells

Molecular and electronic structure elucidation of Fe2+/Fe3+ complexed chelators used in iron sulphide scale removal in oil and gas wells

A DFT study of the adsorption of vanillin on Al(111) surfaces

Part II: Impact of ionic liquids as anticorrosives and additives on Ni-Co alloy electrodeposition: Experimental and DFT study

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Product

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Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells

Molecular and electronic structure elucidation of Fe²⁺/Fe³⁺ complexed chelators used in iron sulphide scale removal in oil and gas wells