Synthesis, Characterization and DFT Study of 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethan-1-one
1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)-ethan-1-one was successfully synthesized in this work by condensation of 4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol and 2-chloro-1-(3-mesityl-3-methylcyclobutyl)ethan-1-one with potassium carbonate...
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Published in | Protection of metals and physical chemistry of surfaces Vol. 58; no. 5; pp. 1077 - 1089 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
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Moscow
Pleiades Publishing
01.10.2022
Springer Nature B.V |
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Abstract | 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)-ethan-1-one was successfully synthesized in this work by condensation of 4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol and 2-chloro-1-(3-mesityl-3-methylcyclobutyl)ethan-1-one with potassium carbonate in the presence of acetone. The compound was characterized experimentally using FT-IR,
1
H-, and
13
C‑NMR spectroscopy as well as elemental analysis. Density Functional Theory (B3LYP/cc-Pvdz) computations were used to analyze the optimal molecular shape, vibrational frequencies, and 1H- and 13C-NMR chemical shifts. The results of theoretical spectroscopy were compared to experimental data. The practical and theoretical results were found to be in agreement, confirming the molecular structure of the created molecule. Dipole moment (μ), hardness (ɳ), softness (σ), electronegativity (χ), electrophilicity index (ω), nucleophilicity index (ε), and chemical potential (Pi) were among the electronic structural factors connected to corrosion inhibition efficacy are investigated. The fraction of transferred electrons (Δ
N
) was also calculated to determine the interaction between the iron surface and organic molecules. The calculations show that organic-based corrosion inhibitors and quantum chemical parameters processes have a positive association. Without the necessity for experimental investigation, the behavior of corrosion inhibitors can be predicted. |
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AbstractList | 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)-ethan-1-one was successfully synthesized in this work by condensation of 4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol and 2-chloro-1-(3-mesityl-3-methylcyclobutyl)ethan-1-one with potassium carbonate in the presence of acetone. The compound was characterized experimentally using FT-IR,
1
H-, and
13
C‑NMR spectroscopy as well as elemental analysis. Density Functional Theory (B3LYP/cc-Pvdz) computations were used to analyze the optimal molecular shape, vibrational frequencies, and 1H- and 13C-NMR chemical shifts. The results of theoretical spectroscopy were compared to experimental data. The practical and theoretical results were found to be in agreement, confirming the molecular structure of the created molecule. Dipole moment (μ), hardness (ɳ), softness (σ), electronegativity (χ), electrophilicity index (ω), nucleophilicity index (ε), and chemical potential (Pi) were among the electronic structural factors connected to corrosion inhibition efficacy are investigated. The fraction of transferred electrons (Δ
N
) was also calculated to determine the interaction between the iron surface and organic molecules. The calculations show that organic-based corrosion inhibitors and quantum chemical parameters processes have a positive association. Without the necessity for experimental investigation, the behavior of corrosion inhibitors can be predicted. 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)-ethan-1-one was successfully synthesized in this work by condensation of 4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol and 2-chloro-1-(3-mesityl-3-methylcyclobutyl)ethan-1-one with potassium carbonate in the presence of acetone. The compound was characterized experimentally using FT-IR, 1H-, and 13C‑NMR spectroscopy as well as elemental analysis. Density Functional Theory (B3LYP/cc-Pvdz) computations were used to analyze the optimal molecular shape, vibrational frequencies, and 1H- and 13C-NMR chemical shifts. The results of theoretical spectroscopy were compared to experimental data. The practical and theoretical results were found to be in agreement, confirming the molecular structure of the created molecule. Dipole moment (μ), hardness (ɳ), softness (σ), electronegativity (χ), electrophilicity index (ω), nucleophilicity index (ε), and chemical potential (Pi) were among the electronic structural factors connected to corrosion inhibition efficacy are investigated. The fraction of transferred electrons (ΔN) was also calculated to determine the interaction between the iron surface and organic molecules. The calculations show that organic-based corrosion inhibitors and quantum chemical parameters processes have a positive association. Without the necessity for experimental investigation, the behavior of corrosion inhibitors can be predicted. |
Author | Koparir, P. Koparir, M. Ahmed, L. O. Omer, R. A. Rashid, R. F. Hama, J. R. |
Author_xml | – sequence: 1 givenname: R. A. surname: Omer fullname: Omer, R. A. email: rebaz.anwar@koyauniversity.org organization: Department of Chemistry, Faculty of Science & Health, Koya University, Department of Chemistry, Faculty of Sciences, Firat University – sequence: 2 givenname: P. surname: Koparir fullname: Koparir, P. organization: Department of Chemistry, Forensic Medicine Institute, Firat University – sequence: 3 givenname: M. surname: Koparir fullname: Koparir, M. organization: Department of Chemistry, Faculty of Sciences, Firat University – sequence: 4 givenname: R. F. surname: Rashid fullname: Rashid, R. F. organization: Department of Medical Laboratory Science, College of Science, Knowledge University – sequence: 5 givenname: L. O. surname: Ahmed fullname: Ahmed, L. O. organization: Department of Physics, Faculty of Science & Health, Koya University – sequence: 6 givenname: J. R. surname: Hama fullname: Hama, J. R. organization: Department of Chemistry, College of Science, University of Raparin |
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Copyright | Pleiades Publishing, Ltd. 2022. ISSN 2070-2051, Protection of Metals and Physical Chemistry of Surfaces, 2022, Vol. 58, No. 5, pp. 1077–1089. © Pleiades Publishing, Ltd., 2022. ISSN 2070-2051, Protection of Metals and Physical Chemistry of Surfaces, 2022. © Pleiades Publishing, Ltd., 2022. |
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Snippet | 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)-ethan-1-one was successfully synthesized in this work by... |
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SubjectTerms | Characterization and Evaluation of Materials Chemical analysis Chemical potential Chemistry and Materials Science Corrosion Corrosion and Coatings Corrosion inhibitors Density functional theory Dipole moments Electronegativity Industrial Chemistry/Chemical Engineering Inorganic Chemistry Materials Science Mathematical analysis Metallic Materials Molecular structure NMR spectroscopy Organic chemistry Physicochemical Problems of Materials Protection Potassium carbonate Process parameters Quantum chemistry Softness Spectrum analysis Tribology Vibrational spectra |
Title | Synthesis, Characterization and DFT Study of 1-(3-Mesityl-3-methylcyclobutyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethan-1-one |
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