Synthesis characterization and DFT study of new thiazole derivatives

This work synthesized: 1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-phenylthiourea and 1-(4-chlorophenyl)-3-(4-(3-methyl-3-) phenylcyclobutyl)thiazol-2-yl)thiourea. Fourier-Transform Infrared (FT-IR) spectroscopy and Nuclear Magnetic Resonance (NMR) characterize the molecular formula. The theoretical vibration was calculated by Gaussian 09W software, and anti-corrosion activity was calculated by quantum chemical calculations. Additionally, the GaussView 5.0 package was used in the B3LYP/6-311G(d,p) method to calculate the energy of the highest occupied molecular orbital (EHOMO), the energy of the lower occupied molecular orbital, the energy gap ΔE, and the dipole moment. (μ) and transmitted electrons (ΔN). Based on the results of inhibitor activity, molecular properties such as hardness (ɳ), softness (σ) and electronegativity (χ) were calculated. The anti-corrosion activities of the derivatives were predicted using quantum chemical calculations. As a result, it has been revealed that corrosion inhibitor behavior can be predicted without an experimental study and that there is a strong relationship between organic-based corrosion inhibitors and quantum chemical parameters of the process.