Synthesis, Characterization and Theoretical Anti-Corrosion Study for Substitute Thiazole Contained Cyclobutane Ring

Authors : Arzu ETKESER AKTAŞ, Rebaz OMER, Metin KOPARIR
Pages : 111-120
Doi:10.54565/jphcfum.1121687
View : 50 | Download : 11
Publication Date : 2022-07-09
Article Type : Research Paper
Abstract :This study was synthesized: 1-insert ignore into journalissuearticles values(4-insert ignore into journalissuearticles values(3-methyl-3-phenylcyclobutyl);thiazol-2-yl);-3-phenylthiourea and 1-insert ignore into journalissuearticles values(4-chlorophenyl);-3-insert ignore into journalissuearticles values(4-insert ignore into journalissuearticles values(3-methyl-3-phenylcyclobutyl);thiazol-2-yl);thiourea. Fourier-Transform Infrared insert ignore into journalissuearticles values(FT-IR); spectroscopy and Nuclear Magnetic Resonance insert ignore into journalissuearticles values(NMR); were used to characterize the molecular formula. Theoretical vibration was computed with Gaussian 09W software, and corrosion inhibiting activity was computed with quantum chemical calculations. Furthermore, the GaussView 5.0 package was used on the B3LYP/6-311Ginsert ignore into journalissuearticles values(d,p); method to calculate the energy of the highest occupied molecular orbital insert ignore into journalissuearticles values(EHOMO);, the energy of the lower occupied molecular orbital, energy gap insert ignore into journalissuearticles values(ΔE = ELUMO - EHOMO);, the dipole moment insert ignore into journalissuearticles values(µ);, and the percent of transmitted electrons insert ignore into journalissuearticles values(ΔN);. Other molecular properties such as hardness insert ignore into journalissuearticles values(ɳ);, softness insert ignore into journalissuearticles values(σ);, and electronegativity insert ignore into journalissuearticles values(χ); were calculated based on the results of inhibitor activity. The corrosion inhibiting activities of the derivatives were predicted using quantum chemical calculations. As a result, the corrosion inhibitor behavior can be predicted without the need for an experimental study. The results show a strong relationship between organic-based corrosion inhibitors and the process`s quantum chemical parameters.
Keywords : Thiazole, Cyclobutane Ring, DFT, HOMO LUMO, Anti corrosion

ORIGINAL ARTICLE URL