Synthesis, Experimental Characterization, DFT and Theoretical Anticorrosion Study for 1-(4-(3-Methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(p-tolyl)thiourea

• Published in: Protection of metals and physical chemistry of surfaces Vol. 59; no. 6; pp. 1315 - 1325
• Main Authors: Omer, Rebaz Anwar, Koparir, P., Koparir, M.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-12-2023; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemical potential; Chemistry and Materials Science; Corrosion and Coatings; Corrosion inhibitors; Corrosion prevention; Density functional theory; Dipole moments; Electronegativity; Industrial Chemistry/Chemical Engineering; Inorganic Chemistry; Materials Science; Metallic Materials; Molecular structure; NMR spectroscopy; Organic chemistry; Parameters; Physicochemical Problems of Materials Protection; Quantum chemistry; Softness; Thioureas; Tribology; inhibitor activity; DFT; electronic properties; organic synthesis; thiazole
• ISSN: 2070-2051; 2070-206X
• DOI: 10.1134/S2070205123701198

In this work, 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(p-tolyl)thiourea was synthesized by alcohol-mediated condensation of 4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine and isothiocyanatobenzene. The molecule results were experimentally characterized using FT-IR,
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H NMR, and
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C NMR spectroscopy. Density functional theory (B3LYP/6-311G) was used to investigate the ideal molecule structure, vibrational frequencies, and
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H with
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C NMR (theoretically) chemical shifts. Theoretical and experimental spectroscopy results were compared and agreed with each other, which indicated the validity of the used developed molecular structure. The Dipole moment, hardness, softness, electronegativity, electrophilicity index, nucleophilicity index, and chemical potential as electronic structural parameters linked to corrosion inhibition efficacy were investigated for the prepared compound. Furthermore, the fraction of transferred electrons was calculated to determine the interaction between the iron surface and organic molecules. The results indicated a favorable relationship between organic-based corrosion inhibitors and quantum chemical parameters processes. The corrosion inhibitors’ behavior can be predicted without the need for experimental investigation.