Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory

Tüzün, Burak; Bhawsar, Jeetendra

doi:10.1016/j.arabjc.2020.102927

Cited by 35 publications

(11 citation statements)

References 21 publications

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“…Quantum chemical analysis is very informative and advantageous in deeper understanding the structures and reactivity of the compounds and it is a theoretical process, hence time-saving compared to a true process therefore the interest in investigating the inhibitor-metal interactions has been growing [13,28]. There is the formation of transition state whenever HOMO and LUMO interacts with each other and it is well explained by Frontier Molecular orbital theory [29,30].…”

Section: Resultsmentioning

confidence: 99%

“…In recent years, more corrosion papers have included extensive quantum chemical computations [12]. In the present paper, theoretical approaches are used to compare the corrosion inhibitory properties of thiazole and its derivatives that are made up of five-ring atom groups containing nitrogen and Sulphur as heteroatoms [13][14], by ascertaining chemical metrics at the quantum level, like the energies of HOMO (EHOMO) and LUMO (ELUMO), as well as difference in energy (∆E) between them. According to previous research, electron donating ability, high degree of purity, and less price are the most important characteristics of a better and efficient corrosion inhibitor [15][16].…”

Section: Introductionmentioning

confidence: 99%

“…Tuzun, B., et al [13] conducted quantum chemical and theoretical calculations on thiazole and its derivatives (5-BDT, 5IPBDT, 5-TDT, 5-MBDT) and discovered that all five inhibitors can be effective copper metal inhibitors. However, when compared to all other inhibitors, the 5IPBDT is the most efficient and effective against corrosion.…”

Section: Introductionmentioning

confidence: 99%

“…Soft chemical species are not resistant to polarization or deformation of electron clouds. As a consequence, thiazole and its derivatives make it easier for metal atoms to receive electrons [13,19]. In the corrosion region, various techniques such as Electro Chemical Measurements (ECM) and Electrochemical Impedance Spectroscopy (EIS) are used to analyze the performance of corrosion inhibitors, but quantum chemical has proved most appropriate and useful technique for understanding and determining the molecular and electronic structure of the inhibitor compounds.…”

Section: Introductionmentioning

confidence: 99%

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A theoretical insight to understand the structures and dynamics of thiazole derivatives

Assad

Ganjoo

Sharma

2022

J. Phys.: Conf. Ser.

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Quantum chemical analysis of some Thiazole derivatives, namely (2-Chlorobenzothiazole; 5-acetyl-2,4dimethylthiazole; 2-Chlorobenzothiazole; Phthalylsulfathaizole; 2,4,5 Trimethyl thiazole) was performed by using Gaussian 9 software with semi-empirical calculation method such as density functional theory (DFT) and the basis sets used were the DFT/B3LYP methods using 6-311G (d, p). Various quantum chemical parameters such as electronic density, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, and the energy difference between highest and lowest unoccupied molecular orbitals (ELUMO-EHOMO), etc. were calculated. High EHOMO values suggests that the molecule can contribute the electrons towards bond formation; however, the lower values of ELUMO indicate that the molecule can easily accept the electrons. Besides that, the low value of the energy bandgap (ΔE) confirms the excellent inhibition efficiencies of the derivatives. Furthermore, by using these frontier orbital energies, different parameters like ionization energy, electron affinity, global hardness, electronegativity were also calculated. In this article, a theoretical study was performed only to determine the correlation between various parameters related to the electronic structure of Thiazole derivatives and their competence to mitigate the corrosion process.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A theoretical insight to understand the structures and dynamics of thiazole derivatives

Assad

Ganjoo

Sharma

2022

J. Phys.: Conf. Ser.

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“…Many parameters have been calculated such as E HOMO (highest occupied molecular orbital), E LUMO (lowest unoccupied molecular orbital), ΔE (HOMO À LUMO) energy gap, chemical hardness (η), chemical potential (μ), nucleophilicity (ε), electronegativity (χ), electrophilicity (ω), global softness (σ), and proton affinity (PA). [45,46] With the help of these parameters, comments on their chemical activities were made. Apart from DFT calculations, molecular docking calculations were used to compare the biological activities of compound (2) and its metal complexes (3)(4)(5).…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Octa‐substituted Zinc(II), Cu(II), and Co(II) phthalocyanines with 1‐(4‐hydroxyphenyl)propane‐1‐one: Synthesis, sensitive protonation behaviors, Ag(I) induced H‐type aggregation properties, antibacterial–antioxidant activity, and molecular docking studies

Bilgiçli

Kandemir

Tüzün

et al. 2021

Applied Organom Chemis

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This study shows the synthesis and characterization of 4,5-bis(4-propionylphenoxy)phthalonitrile (2) and its octa-substituted phthalocyanine derivatives [ZnPc(3), CuPc(4), and CoPc(5)]. A combination of standard spectroscopic techniques has characterized the newly synthesized phthalonitrile derivative and phthalocyanines. The aggregation behaviors of new octa-substituted phthalocyanines have been evaluated by ultravioletvisible (UV-vis) spectroscopy. The metal ion-sensitive behaviors of new octa-substituted phthalocyanines in the presence of soft metal ions have been performed by UV-vis and fluorescence spectrophotometer. The quenching efficiency (K sv ) of Ag + ions against ZnPc(3) was found using the Stern-Volmer equation. The binding constant (K a ) and binding stoichiometry (n) of ZnPc(3) with Ag + ions were calculated using the modified Benesi-Hildebrand equation. Sensitive protonation behaviors of octa-substituted phthalocyanines have been investigated by titration experiments as well as computational calculations. The ZnPc(3) and CuPc(4) were exhibited H-type aggregation behaviors toward Ag + ions. However, the protonation of octa-substituted zinc and copper phthalocyanine during the titration with HCl caused J-type selfaggregation properties. In vitro antioxidant properties of the new compounds were investigated by the radical scavenging ability of 1,1-diphenyl-2-picrylhydrazyl (DPPH), chelating ability to ferrous ions, and reducing power methods. Additionally, in vitro antibacterial activities of the octa-substituted phthalocyanines were determined. Finally, optimized structures of novel compounds [(2), ZnPc(3), CuPc(4), and CoPc(5)] were obtained on the HF (Hartree-Fock), B3LYP (Becke, 3-parameter, Lee-Yang-Parr), M06-2X methods with 3-21 g, 6-31 g and SDD basis set. Then, biological activities of

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Synthesis, Characterization, Molecular Docking, Acetylcholinesterase and α‐Glycosidase Inhibition Profiles of Nitrogen‐Based Novel Heterocyclic Compounds

et al. 2022

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In this study, a series of nitrogen-based novel heterocyclic compounds were synthesized and characterized by elemental analysis, IR and NMR spectra. The novel synthesized nitrogenbased novel heterocyclic compounds were evaluated against the acetylcholinesterase (AChE) and α-glycosidase enzymes. These compounds showed IC 50 values in range of 0.76-28.04 μM against AChE as a cholinergic enzyme, and 26.10-82.17 μM against α-glycosidase as a hydrolytic enzyme. On the other hand, they demonstrated K i values between 1.25 � 0.22-25.36 � 4.72 μM against AChE, and 25.07 � 4.57-78.55 � 17.04 μM against α-glycosidase enzymes. The synthesized nitrogen-based novel heterocyclic compounds exhibited effective inhibition profiles against both indicated metabolic enzymes. These results may contribute to the development of new drugs particularly to treat some disorders, which widespread display in the world including Alzheimer's disease and diabetes. Furthermore, molecular docking calculations were made to compare the theoretical biological activities of nitrogen-based novel heterocyclic compounds against proteins including enzymes. After these calculations, ADME/T analysis was performed to examine the drug properties of nitrogenbased novel heterocyclic compounds.

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Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory

Cited by 35 publications

References 21 publications

A theoretical insight to understand the structures and dynamics of thiazole derivatives

A theoretical insight to understand the structures and dynamics of thiazole derivatives

Octa‐substituted Zinc(II), Cu(II), and Co(II) phthalocyanines with 1‐(4‐hydroxyphenyl)propane‐1‐one: Synthesis, sensitive protonation behaviors, Ag(I) induced H‐type aggregation properties, antibacterial–antioxidant activity, and molecular docking studies

Synthesis, Characterization, Molecular Docking, Acetylcholinesterase and α‐Glycosidase Inhibition Profiles of Nitrogen‐Based Novel Heterocyclic Compounds

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