Molecular modeling and quantitative structure–property relationships (QSPRs) of purine derivatives as corrosion inhibitor in acid medium

Ogunyemi, Babatunde Temitope; Latona, Dayo Felix; Adejoro, Isaiah Ajibade

doi:10.1016/j.sciaf.2020.e00336

Cited by 10 publications

(10 citation statements)

References 23 publications

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“…Moreover, the energy gap E is another index of reactivity of molecules. A lower value of E indicates that an inhibitor molecule is more polarizable and could strongly interact wih a metal surface [61]. While it is not possible to discuss these parameters without comparing them with those of a similar compound, it is important to note that energy gap of the present molecule is very low, compared to many reported corrosion inhibitors [40,41,62].…”

Section: Global Reactivity Descriptorsmentioning

confidence: 90%

Enhanced corrosion inhibition of carbon steel in HCl solution by a newly synthesized hydrazone derivative: Mechanism exploration from electrochemical, XPS, and computational studies

Khamaysa

Selatnia

Zeghache

et al. 2020

Journal of Molecular Liquids

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The corrosion inhibition properties of a synthesized hydrazone derivative namely, 1-(4-isopropyl phenyl)-2-(2,4-dinitrophenyl) (HYD (iso)) on API 5L-X60 carbon steel (CS) in 1.0 M HCl solution were evaluated by chemical, electrochemical, X-ray photoelectron spectroscopy (XPS) and theoretical studies. The obtained results revealed that the tested compound acted as a good corrosion inhibitor with inhibition Journal Pre-proof J o u r n a l P r e-p r o o f 2 efficiency of 96.32% at a concentration of 5×10-3 M. The polarization technique indicated that the HYD (iso) belonged to mixed-type inhibitors, preventing simultaneously anodic and cathodic reactions. The binding between the HYD (iso)'s molecule and CS surface follows a Langmuir adsorption type model and its inhibition mechanism is assisted by physical and chemical interactions. Scanning electron microscope (SEM) and contact angle analyses were performed to examine the surface morphology of inhibited and uninhibited samples. Additionally, theoretical studies using Density Functional Theory (DFT) and molecular dynamics (MD) simulation were performed to explore the most reactive sites of the hydrazone molecule and its adsorption mechanism.

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Section: Global Reactivity Descriptorsmentioning

confidence: 90%

Enhanced corrosion inhibition of carbon steel in HCl solution by a newly synthesized hydrazone derivative: Mechanism exploration from electrochemical, XPS, and computational studies

Khamaysa

Selatnia

Zeghache

et al. 2020

Journal of Molecular Liquids

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“…Moreover, the adsorption energy distribution of caffeine, theobromine, and theophylline confirmed that caffeine should provide the highest degree of protection, followed by theobromine and theophylline. Ogunyemi et al [51] included quite a broad selection of the purine derivatives in the theoretical calculations. They studied the structure and characteristics of 2,6-dithiopurine, 2,6-diaminopurine, caffeine, xanthine, hypoxanthine, adenine, adenosine, guanine, guanosine, theophylline, ally-theophylline, and propargyl-theophylline, Table S1.…”

Section: Chloride Mediamentioning

confidence: 99%

Electrochemical Analysis of the Influence of Purines on Copper, Steel and Some Other Metals Corrosion

Mihajlović¹,

Tasić²,

Radovanović³

et al. 2022

Metals

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Metals stability and corrosion resistance are very important factors that influence the possibility of their applications. In order to study and foresee the behavior of metals during various applications in all kinds of conditions and media, numerous approaches and techniques are developed and applied. Among those techniques, electrochemical measurements nowadays have a dominant role since they are proved to be highly efficient, reliable, fast, relatively low-cost, and easy regarding the preparation and execution of measurements. Besides that, they also provide quite a good amount of data regarding the effect and the mechanism of the reactions that metals interact in. Metals corrosion is reduced by various methods, one of the most frequently used ones is the application of corrosion inhibitors. Usually, organic compounds are studied as potential corrosion inhibitors, and at the moment the focus is on the effect on the environment. Hence, environmentally friendly and non-toxic inhibitors are important research topics. Purines, since they are the group of bioorganic compounds found in numerous biochemical structures such as DNA and RNA, present a very interesting possible solution and are studied as inhibitors of corrosion for copper, steel, aluminum, etc., as well as for some metal alloys. Data obtained and available up until the present are presented and discussed in this review.

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“…Corrosion inhibitors have been employed over the past few decades and in recent times to achieve this (4), (5), (6). Heteroatomic organic inhibitors are used because they are usually extensively conjugated, the lone pairs of electrons on the heteroatomic O, N, and S present in their moieties make available electrons to the metal's vacant d-orbitals (7), (8), (9). These inhibitors are adsorbed and as such serve as a protective shield on the surface of the metals, with polar functional groups acting as the reaction centers (10).…”

Section: Introductionmentioning

confidence: 99%

Corrosion Inhibitive Potentials Of (E)-5-((4-Benzoylphenyl)Diazenyl)-2-Hydroxybenzoic Acid On Mild Steel Surface In 0.5 M HCl- Experimental And DFT Calculations

Amoko¹,

Akinyele²,

Oyeneyin³

et al. 2021

Journal of the Turkish Chemical Society Section A: Chemistry

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One of the ways of reducing metal corrosion and its devastating effects is by using organic corrosion inhibitors. This is because of the π-conjugation in their moieties, their ability to donate electrons to the metal's vacant d-orbitals, and their low lying LUMO orbitals for accepting electrons as well from the metal, all these improve their adsorption on the metal surface. (E)-5-((4-benzoylphenyl)diazenyl)-2hydroxybenzoic acid (AD4) was synthesized via the coupling reaction of p-aminobenzophenone and Salicylic acid, characterized via FTIR, UV/Vis, 1 H-NMR, and 13 C-NMR spectroscopy. The melting point of AD4 is 103 o C-106 o C indicating that it is thermally stable and pure. Gravimetric and potentiodynamic polarization techniques were employed to obtain the corrosion rates (Cr) and percentage inhibition efficiency (%IE) at different concentrations of the inhibitor and at different temperatures. The thermodynamic parameters like Enthalpy, ∆H o ads, Entropy, ∆S o ads and free energy of adsorption (∆Gads) of Adsorption were calculated. The Langmuir adsorption isotherm was used to describe the adsorption of AD4 molecules on mild steel. Quantum mechanical calculations were employed to calculate the electronic properties and global reactivity descriptors of AD4. The theoretical results are broadly consistent with experimental results. From the results obtained AD4 could be used as a corrosion inhibition agent in the oil and gas industries.

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Molecular modeling and quantitative structure–property relationships (QSPRs) of purine derivatives as corrosion inhibitor in acid medium

Cited by 10 publications

References 23 publications

Enhanced corrosion inhibition of carbon steel in HCl solution by a newly synthesized hydrazone derivative: Mechanism exploration from electrochemical, XPS, and computational studies

Enhanced corrosion inhibition of carbon steel in HCl solution by a newly synthesized hydrazone derivative: Mechanism exploration from electrochemical, XPS, and computational studies

Electrochemical Analysis of the Influence of Purines on Copper, Steel and Some Other Metals Corrosion

Corrosion Inhibitive Potentials Of (E)-5-((4-Benzoylphenyl)Diazenyl)-2-Hydroxybenzoic Acid On Mild Steel Surface In 0.5 M HCl- Experimental And DFT Calculations

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