Synthesis, Experimental Characterization, DFT and Theoretical Anticorrosion Study for 1-(4-(3-Methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(p-tolyl)thiourea
IF 1.1 4区 材料科学Q3 METALLURGY & METALLURGICAL ENGINEERING
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引用次数: 0
Abstract
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, 1H NMR, and 13C NMR spectroscopy. Density functional theory (B3LYP/6-311G) was used to investigate the ideal molecule structure, vibrational frequencies, and 1H with 13C 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.
期刊介绍:
Protection of Metals and Physical Chemistry of Surfaces is an international peer reviewed journal that publishes articles covering all aspects of the physical chemistry of materials and interfaces in various environments. The journal covers all related problems of modern physical chemistry and materials science, including: physicochemical processes at interfaces; adsorption phenomena; complexing from molecular and supramolecular structures at the interfaces to new substances, materials and coatings; nanoscale and nanostructured materials and coatings, composed and dispersed materials; physicochemical problems of corrosion, degradation and protection; investigation methods for surface and interface systems, processes, structures, materials and coatings. No principe restrictions exist related systems, types of processes, methods of control and study. The journal welcomes conceptual, theoretical, experimental, methodological, instrumental, environmental, and all other possible studies.