Статья

DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

Rachid OukhribApply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, Agadir, MoroccoYouness AbdellaouiFaculty of Engineering, Environmental Engineering Department, Autonomous University of Yucatan, Mérida, MexicoАвни БеришаDepartment of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000, Pristina, KosovoHicham Abou OualidGreen Enenrgy Park, IRESEN, Ben Guerir, MoroccoJeton HaliliDepartment of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000, Pristina, KosovoKaltrina JusufiDepartment of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000, Pristina, KosovoMustapha Ait ElhadLaboratoire de Chimie Biomoléculaire, substances naturelles et Réactivité (URAC 16), Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, MoroccoHassan BourziApply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, Agadir, MoroccoS. El IssamiApply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, Agadir, MoroccoFatmah Ali AsmaryChemistry Department, College of Science, King Saud University, Riyadh, 11451, Saudi ArabiaVirinder S. ParmarDepartment of Chemistry and Environmental Science, Medgar Evers College, The City University of New York, 1638 Bedford Avenue, Brooklyn, NY, 11225, USAChristophe LenChimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, 11 rue Pierre et Marie Curie, 75005, Paris, France. [email protected]

2021en

ABI

Аннотация

Abstract Five novel pyrazolylnucleosides have been evaluated theoretically for their corrosion inhibition efficiency on the Cu(111) surface in acidic media. DFT calculations were carried out to exhibit the intrinsic properties such as lowest unoccupied (E LUMO ) and highest occupied (E HOMO ) molecular orbital energies, as well as energy gap (∆E), chemical hardness (η), chemical softness (σ), electronegativity (χ), electrophilicity (ω) and nucleophilicity (ε). The theoretical FT-IR spectra were recorded to indicate the presence of the specific bonds in the studied molecules. The surface interactions between the inhibitor molecules and the metal surface were investigated using molecular dynamics simulations and Monte Carlo (MC) simulations. As a result, we have found that the inhibitor pyrazolylnucleosides 5a – e have strong interactions with Cu(111) surface, and therefore have excellent predictive inhibition power against copper corrosion.

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Идентификаторы

DOI: 10.1038/s41598-021-82927-5

Цитирования и источники

Цитирований: 3Использованных источников: 0

Показатели — AkademScholar