Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces

Abstract In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all t...

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Autores principales:	Razieh Razavi, Savaş Kaya, Mahboobeh Zahedifar, Sayed Ali Ahmadi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/61791e571330486f82dc5d48ee9c61d8
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spelling	oai:doaj.org-article:61791e571330486f82dc5d48ee9c61d82021-12-02T17:52:12ZSimulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces10.1038/s41598-021-91159-62045-2322https://doaj.org/article/61791e571330486f82dc5d48ee9c61d82021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-91159-6https://doaj.org/toc/2045-2322Abstract In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculations it is observed that studied molecules adsorb on metal surface with the help of electron donor heteroatoms in their molecular structures. Chemical thermodynamic parameters regarding the interaction between inhibitor molecule and copper surface were estimated and discussed. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Calculated quantum chemical parameters showed that the pyrazoloquinoline derivatives including the OH and NO2 exhibit high inhibition performance.Razieh RazaviSavaş KayaMahboobeh ZahedifarSayed Ali AhmadiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Razieh Razavi Savaş Kaya Mahboobeh Zahedifar Sayed Ali Ahmadi Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces
description	Abstract In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculations it is observed that studied molecules adsorb on metal surface with the help of electron donor heteroatoms in their molecular structures. Chemical thermodynamic parameters regarding the interaction between inhibitor molecule and copper surface were estimated and discussed. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Calculated quantum chemical parameters showed that the pyrazoloquinoline derivatives including the OH and NO2 exhibit high inhibition performance.
format	article
author	Razieh Razavi Savaş Kaya Mahboobeh Zahedifar Sayed Ali Ahmadi
author_facet	Razieh Razavi Savaş Kaya Mahboobeh Zahedifar Sayed Ali Ahmadi
author_sort	Razieh Razavi
title	Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces
title_short	Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces
title_full	Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces
title_fullStr	Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces
title_full_unstemmed	Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces
title_sort	simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/61791e571330486f82dc5d48ee9c61d8
work_keys_str_mv	AT raziehrazavi simulationandsurfacetopologyofactivityofpyrazoloquinolinederivativesascorrosioninhibitoronthecoppersurfaces AT savaskaya simulationandsurfacetopologyofactivityofpyrazoloquinolinederivativesascorrosioninhibitoronthecoppersurfaces AT mahboobehzahedifar simulationandsurfacetopologyofactivityofpyrazoloquinolinederivativesascorrosioninhibitoronthecoppersurfaces AT sayedaliahmadi simulationandsurfacetopologyofactivityofpyrazoloquinolinederivativesascorrosioninhibitoronthecoppersurfaces
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Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces

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