Rachid Oukhrib1, Youness Abdellaoui2, Avni Berisha3, Hicham Abou Oualid4,5, Jeton Halili3, Kaltrina Jusufi3, Mustapha Ait El Had6,7, Hassan Bourzi1, Souad El Issami1, Fatmah Ali Asmary8, Virinder S Parmar9, Christophe Len10. 1. Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco. 2. Faculty of Engineering, Environmental Engineering Department, Autonomous University of Yucatan, Mérida, Mexico. 3. Department of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000, Pristina, Kosovo. 4. Laboratory of Biotechnology, Materials and Environment, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco. 5. Green Enenrgy Park, IRESEN, Ben Guerir, Morocco. 6. Laboratoire de Chimie Biomoléculaire, substances naturelles et Réactivité (URAC 16), Faculté des Sciences Semlalia, Université Cadi Ayyad, B.P. 2390, Marrakech, Morocco. 7. Laboratoire de Chimie Bioorganique et Macromoléculaire, Faculty of Sciences and Technics Marrakech (FSTMG), Université Cadi Ayyad, Marrakech, Morocco. 8. Chemistry Department, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia. 9. Department of Chemistry and Environmental Science, Medgar Evers College, The City University of New York, 1638 Bedford Avenue, Brooklyn, NY, 11225, USA. 10. Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, 11 rue Pierre et Marie Curie, 75005, Paris, France. christophe.len@chimieparistech.psl.eu.
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 (ELUMO) and highest occupied (EHOMO) 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.
Five novel n class="Chemical">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 (ELUMO) and highest occupied (EHOMO) molecular orbital energies, as well as energy gap (∆E), chemicalhardness (η), chemical softness (σ), electronegativity (χ), electrophilicity (ω) and nucleophilicity (ε). The theoreticalFT-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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