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Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines

Destructive corrosion processes lead to the loss of primary mechanical properties of metal construction materials, which generates additional costs during their maintenance connected with repairs and protection. The effectiveness of corrosion inhibitors can be determined by using many methods, in pa...

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Autores principales: Malinowski, Szymon, Wróbel, Michał, Woszuk, Agnieszka
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8541296/
https://www.ncbi.nlm.nih.gov/pubmed/34683789
http://dx.doi.org/10.3390/ma14206197
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author Malinowski, Szymon
Wróbel, Michał
Woszuk, Agnieszka
author_facet Malinowski, Szymon
Wróbel, Michał
Woszuk, Agnieszka
author_sort Malinowski, Szymon
collection PubMed
description Destructive corrosion processes lead to the loss of primary mechanical properties of metal construction materials, which generates additional costs during their maintenance connected with repairs and protection. The effectiveness of corrosion inhibitors can be determined by using many methods, in particular quantum chemical modeling. The subject of the theoretical analyses presented in this work involves the anticorrosion properties of amines with various chemical structures. Evaluation of the corrosion inhibition properties of selected amines was performed on the basis of the HOMO–LUMO energy gap, dipole moment (µ), electronegativity (χ) determined as a result of the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO). Moreover, the HSAB (Hard and Soft Acids and Bases) theory was used to explain the reactivity of the analyzed amines, while the Mulliken population analysis was used to determine their electrostatic interactions with the surface of protected metal. The obtained results indicate that the protonation reaction of aliphatic amines leads to a change in the nature of the formation of a coordination bond with the surface of the protected metal. In turn, the quantum chemical calculations showed that the protonation reaction of aliphatic amines leads to a decrease in their corrosion inhibition efficiency. Most of the analyzed parameters indicated that tertiary amines are characterized by the highest corrosion inhibition efficiency.
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spelling pubmed-85412962021-10-24 Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines Malinowski, Szymon Wróbel, Michał Woszuk, Agnieszka Materials (Basel) Article Destructive corrosion processes lead to the loss of primary mechanical properties of metal construction materials, which generates additional costs during their maintenance connected with repairs and protection. The effectiveness of corrosion inhibitors can be determined by using many methods, in particular quantum chemical modeling. The subject of the theoretical analyses presented in this work involves the anticorrosion properties of amines with various chemical structures. Evaluation of the corrosion inhibition properties of selected amines was performed on the basis of the HOMO–LUMO energy gap, dipole moment (µ), electronegativity (χ) determined as a result of the energy of the highest occupied molecular orbital (HOMO) and the energy of the lowest unoccupied molecular orbital (LUMO). Moreover, the HSAB (Hard and Soft Acids and Bases) theory was used to explain the reactivity of the analyzed amines, while the Mulliken population analysis was used to determine their electrostatic interactions with the surface of protected metal. The obtained results indicate that the protonation reaction of aliphatic amines leads to a change in the nature of the formation of a coordination bond with the surface of the protected metal. In turn, the quantum chemical calculations showed that the protonation reaction of aliphatic amines leads to a decrease in their corrosion inhibition efficiency. Most of the analyzed parameters indicated that tertiary amines are characterized by the highest corrosion inhibition efficiency. MDPI 2021-10-19 /pmc/articles/PMC8541296/ /pubmed/34683789 http://dx.doi.org/10.3390/ma14206197 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Malinowski, Szymon
Wróbel, Michał
Woszuk, Agnieszka
Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines
title Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines
title_full Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines
title_fullStr Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines
title_full_unstemmed Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines
title_short Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines
title_sort quantum chemical analysis of the corrosion inhibition potential by aliphatic amines
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8541296/
https://www.ncbi.nlm.nih.gov/pubmed/34683789
http://dx.doi.org/10.3390/ma14206197
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