Quantum chemical study on the inhibition efficiencies of some sym-triazines as inhibitors for mild steel in acidic medium

Işın, Dilara Özbakır; Karakuş, Nihat

doi:10.1016/j.jtice.2014.12.035

Cited by 45 publications

(7 citation statements)

References 42 publications

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“…Chemical hardness is a measure of the resistance of a molecule to changes in electron distribution and is related to the stability and reactivity of the molecule. A higher hardness value implies lower reactivity, as the molecule is less likely to participate in charge transfer with other species [ 58 , 59 ]. Chemical softness is the inverse of hardness; softness quantifies a molecule’s readiness to engage in chemical reactions by accepting or donating electrons.…”

Section: Resultsmentioning

confidence: 99%

Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

Lgaz,

Lee

2023

Materials

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The corrosion of materials remains a critical challenge with significant economic and infrastructural impacts. A comprehensive understanding of adsorption characteristics of phytochemicals can facilitate the effective design of high-performing environmentally friendly inhibitors. This study conducted a computational exploration of hydroxytyrosol (HTR) and tyrosol (TRS) (potent phenolic compounds found in olive leaf extracts), focusing on their adsorption and reactivity on iron surfaces. Utilizing self-consistent-charge density-functional tight-binding (SCC-DFTB) simulations, molecular dynamics (MD) simulations, and quantum chemical calculations (QCCs), we investigated the molecules’ structural and electronic attributes and interactions with iron surfaces. The SCC-DFTB results highlighted that HTR and TRS coordinated with iron atoms when adsorbed individually, but only HTR maintained bonding when adsorbed alongside TRS. At their individual adsorption, HTR and TRS had interaction energies of −1.874 and −1.598 eV, which became more negative when put together (−1.976 eV). The MD simulations revealed parallel adsorption under aqueous and vacuum conditions, with HTR demonstrating higher adsorption energy. The analysis of quantum chemical parameters, including global and local reactivity descriptors, offered crucial insights into molecular reactivity, stability, and interaction-prone atomic sites. QCCs revealed that the fraction of transferred electron ∆N aligned with SCC-DFTB results, while other parameters of purely isolated molecules failed to predict the same. These findings pave the way for potential advancements in anticorrosion strategies leveraging phenolic compounds.

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Section: Resultsmentioning

confidence: 99%

Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

Lgaz,

Lee

2023

Materials

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“…According to frontier orbital theory, the reaction of reactants mainly occurred on the HOMO and LUMO, and the formation of a transition state is due to an interaction between the frontier orbitals of the reactants. [26][27][28] So, it was important to investigate the distribution of HOMO and LUMO for exploration of inhibition mechanism. One the one hand, the unoccupied d orbitals of Fe atom can accept electrons from inhibitor molecule to form coordinate bond, and on the other hand, the inhibitor molecule can also accept electrons from Fe atom with its anti-bonding orbitals to form back-donating bond.…”

Section: Computational Studiesmentioning

confidence: 99%

Corrosion control of mild steel in 0.1 M H₂SO₄solution by benzimidazole and its derivatives: an experimental and theoretical study

et al. 2017

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“…As a result, the inhibitor molecules adsorption on metal surface has become a focus of attention in the field of corrosion research. [48][49][50][51][52][53][54][55][56] In this work we synthesis of two derivative of phthalazinone contain amino and hydrazide groups [4-(4-methoxy-3-methyl-5 amino phenyl)-1(2H)-phthalazinone (APP), 4-(4-methoxy-3methyl) phenyl-1-phthalazinone-2-acetic acid hydrazide (PPH)] (Scheme 1) as a novel independently corrosion inhibitor for carbon steel. The novelty of this work is the study of the effects of amino NH 2 and hydrazide group attached to phthalazinone for their efficiency as corrosion inhibitors of low carbon steel (LCS) in 0.5 M H 2 SO 4 as corrosive solution using electrochemical impedance (EIS), potentiodynamic polarization (TAFEL) methods and weight loss measurement.…”

Section: Introductionmentioning

confidence: 99%

“…A greater knowledge of how inhibitor molecules interact with metal surfaces should significantly improve our ability to control the critical interfacial features of these systems in a range of corrosion situations. As a result, the inhibitor molecules adsorption on metal surface has become a focus of attention in the field of corrosion research [48–56] …”

Section: Introductionmentioning

confidence: 99%

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H₂SO₄

et al. 2021

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4-(4-methoxy-3-methyl-5 amino phenyl)-1(2H)-phthalazinone (APP), and [4-(4-mehoxy-3-methyl phenyl)-1-oxo-1H-phthalaz-2yl]acetic acid hydrazide (PPH) were synthesized as a novel independently corrosion inhibitor for carbon steel in 0.5 M H 2 SO 4 . Nuclear magnetic resonance, Fourier transform infrared and mass spectroscopy were used to validate the structure of the two anticorrosion compounds. The corrosion rate was studied by electrochemical methods (electrochemical impedance spectroscopy and potentiodynamic polarization) and gravimetric techniques, which clarify that the average corrosion inhibition efficiency of APP and PPH are 86 and 89 %, respectively. Impedance measurements showed that corrosion processes on the surface of LCS are controlled by a charge transfer mechanism. The PPH compound has a greater inhibitory effect on corrosion of low carbon steel. The quantum chemical calculations of APP and PPH were studied using AM1, PM3, and DFT/B3LYP/31G. Moreover, both APP and PPH acted as mixed type corrosion inhibitors. Adsorption of APP and PPH on low carbon steel (LCS) surface was physisorption and best fit to Langmuir isotherm.

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Quantum chemical study on the inhibition efficiencies of some sym-triazines as inhibitors for mild steel in acidic medium

Cited by 45 publications

References 42 publications

Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

Corrosion control of mild steel in 0.1 M H₂SO₄solution by benzimidazole and its derivatives: an experimental and theoretical study

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H₂SO₄

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Quantum chemical study on the inhibition efficiencies of some sym-triazines as inhibitors for mild steel in acidic medium

Cited by 45 publications

References 42 publications

Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

Corrosion control of mild steel in 0.1 M H2SO4solution by benzimidazole and its derivatives: an experimental and theoretical study

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H2SO4

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Corrosion control of mild steel in 0.1 M H₂SO₄solution by benzimidazole and its derivatives: an experimental and theoretical study

Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H₂SO₄