Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies

Inhibition corrosion of metals by using organic compounds has become an unavoidable means. So, in this work, the effect of methylxanthines on copper corrosion inhibition in 1M HNO3 was investigated by mass loss measurements and by two theoretical approaches: Density Functional Theory (DFT) and Quant...

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Autores principales:	Victorien Kouakou, Mougo André Tigori, Amadou Kouyaté, Paulin Marius Niamien
Formato:	article
Lenguaje:	EN
Publicado:	University of Brawijaya 2021
Materias:	methylxanthines mass loss measurements dft qspr copper corrosion Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/7d0d5a90028748999ff4303b203330fe
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spelling	oai:doaj.org-article:7d0d5a90028748999ff4303b203330fe2021-11-24T10:42:54ZInhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies2302-46902541-0733https://doaj.org/article/7d0d5a90028748999ff4303b203330fe2021-03-01T00:00:00Zhttps://jpacr.ub.ac.id/index.php/jpacr/article/view/548/pdfhttps://doaj.org/toc/2302-4690https://doaj.org/toc/2541-0733Inhibition corrosion of metals by using organic compounds has become an unavoidable means. So, in this work, the effect of methylxanthines on copper corrosion inhibition in 1M HNO3 was investigated by mass loss measurements and by two theoretical approaches: Density Functional Theory (DFT) and Quantitative Structure-Property Relationship (QSPR.) Quantum chemical calculations based on DFT at the B3LYP/6-31G(d) level permit to establish a correlation between the quantum chemical parameters and the experimental inhibition efficiency (IE %). It was found that inhibition efficiencies increase with increasing temperature and immersion time. In addition, the QSPR approach was used to find the best set of parameters for each molecule. This set of parameters make it possible to characterize the inhibition performance of the tested molecules solution significantly. The theoretical calculations are consistent with the experimental results.Victorien KouakouMougo André TigoriAmadou KouyatéPaulin Marius NiamienUniversity of Brawijayaarticlemethylxanthinesmass loss measurementsdftqsprcopper corrosionChemistryQD1-999ENJournal of Pure and Applied Chemistry Research, Vol 10, Iss 1, Pp 1-17 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	methylxanthines mass loss measurements dft qspr copper corrosion Chemistry QD1-999
spellingShingle	methylxanthines mass loss measurements dft qspr copper corrosion Chemistry QD1-999 Victorien Kouakou Mougo André Tigori Amadou Kouyaté Paulin Marius Niamien Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies
description	Inhibition corrosion of metals by using organic compounds has become an unavoidable means. So, in this work, the effect of methylxanthines on copper corrosion inhibition in 1M HNO3 was investigated by mass loss measurements and by two theoretical approaches: Density Functional Theory (DFT) and Quantitative Structure-Property Relationship (QSPR.) Quantum chemical calculations based on DFT at the B3LYP/6-31G(d) level permit to establish a correlation between the quantum chemical parameters and the experimental inhibition efficiency (IE %). It was found that inhibition efficiencies increase with increasing temperature and immersion time. In addition, the QSPR approach was used to find the best set of parameters for each molecule. This set of parameters make it possible to characterize the inhibition performance of the tested molecules solution significantly. The theoretical calculations are consistent with the experimental results.
format	article
author	Victorien Kouakou Mougo André Tigori Amadou Kouyaté Paulin Marius Niamien
author_facet	Victorien Kouakou Mougo André Tigori Amadou Kouyaté Paulin Marius Niamien
author_sort	Victorien Kouakou
title	Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies
title_short	Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies
title_full	Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies
title_fullStr	Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies
title_full_unstemmed	Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies
title_sort	inhibitory effect of some methylxanthines on copper corrosion in 1m hno3: experimental, dft and qspr studies
publisher	University of Brawijaya
publishDate	2021
url	https://doaj.org/article/7d0d5a90028748999ff4303b203330fe
work_keys_str_mv	AT victorienkouakou inhibitoryeffectofsomemethylxanthinesoncoppercorrosionin1mhno3experimentaldftandqsprstudies AT mougoandretigori inhibitoryeffectofsomemethylxanthinesoncoppercorrosionin1mhno3experimentaldftandqsprstudies AT amadoukouyate inhibitoryeffectofsomemethylxanthinesoncoppercorrosionin1mhno3experimentaldftandqsprstudies AT paulinmariusniamien inhibitoryeffectofsomemethylxanthinesoncoppercorrosionin1mhno3experimentaldftandqsprstudies
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Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies

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