Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives

Authors : Pelin KOPARIR

Pages : 121-131

Doi:10.54565/jphcfum.1121438

View : 29 | Download : 10

Publication Date : 2022-07-09

Article Type : Research Paper

Abstract :Abstract: Two newly thiazole insert ignore into journalissuearticles values(1-insert ignore into journalissuearticles values(4-insert ignore into journalissuearticles values(3-methyl-3-phenylcyclobutyl);thiazol-2-yl);-3-insert ignore into journalissuearticles values(4-nitrophenyl);thiourea and 1-insert ignore into journalissuearticles values(4-methoxyphenyl);-3-insert ignore into journalissuearticles values(4-insert ignore into journalissuearticles values(3-methyl-3-phenylcyclobutyl);thiazol-2-yl);thiourea were synthesise. The molecular formula was characterized using Fourier-Transform Infrared insert ignore into journalissuearticles values(FT-IR); spectroscopy and Nuclear Magnetic Resonance insert ignore into journalissuearticles values(NMR);. Theoretical vibration was calculated using Gaussian 09W software, and corrosion inhibiting activity was calculated using quantum chemical calculations. Furthermore, the GaussView 5.0 package on the B3LYP/6-311Ginsert ignore into journalissuearticles values(d,p); method was used to calculate the energy of the highest occupied molecular orbital insert ignore into journalissuearticles values(EHOMO);, the energy lowest unoccupied molecular orbital insert ignore into journalissuearticles values(ELUMO);the energy gap insert ignore into journalissuearticles values(E = ELUMO - EHOMO);, the dipole moment insert ignore into journalissuearticles values(µ);, and the percent of transmitted electrons insert ignore into journalissuearticles values(ΔN);. Based on the results of inhibitor activity, 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. Quantum chemical calculations were used to predict the corrosion inhibiting activities of the derivatives. 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 : Organic Synthesis, Thaizol Derivative, DFT, Electronic Properties, Inhibitor Activity

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