Synthesis, Characterization, and theoretical inhibitor study for (1E,1`E)-2,2`-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) dioxime

Authors : Pelin KOPARIR, Rebaz OMER, Mustafa KARATEPE, Lana AHMED

Pages : 1495-1510

Doi:10.31202/ecjse.951527

View : 14 | Download : 6

Publication Date : 2021-09-30

Article Type : Research Paper

Abstract :In this study synthesized and characterization of insert ignore into journalissuearticles values(1E,1`E);-2,2`-thiobisinsert ignore into journalissuearticles values(1-insert ignore into journalissuearticles values(3-mesityl-3-methylcyclobutyl);ethan-1-one); dioxime for both experimental and computational was reported. The solid-state FT-IR spectrum was observed in the range of 4000–400 cm-1 and CDCl3 solvents were used for 1H and 13C NMR analysis. The molecular geometry was calculated using the Density Functional Theory insert ignore into journalissuearticles values(DFT/B3LYP); method in the ground state with the 6-31Ginsert ignore into journalissuearticles values(d, p); basis sets. Vibrational assignments and chemical shifts have been measured theoretically and compared to experimental data. B3LYP/6-31Ginsert ignore into journalissuearticles values(d,p); applied on our title compound to found different parameters such as the energy of the highest occupied molecular orbital insert ignore into journalissuearticles values(EHOMO);, the energy of the lowest unoccupied molecular orbital insert ignore into journalissuearticles values(ELUMO);, energy gap insert ignore into journalissuearticles values( ΔE = ELUMO - EHOMO); and the dipole moment insert ignore into journalissuearticles values(μ); related to the corrosion efficacy of organic compounds whose molecular geometry and electronic properties are especially studied were calculated. Properties such as hardness insert ignore into journalissuearticles values(ɳ);, softness insert ignore into journalissuearticles values(σ);, electronegativity insert ignore into journalissuearticles values(χ); values were computed using these measurement results to inhibitor activity. The fraction of transferred electrons insert ignore into journalissuearticles values(ΔN); was also calculated, which determined the interaction between the iron surface and the organic compounds. Corrosion inhibitor behavior can therefore be predicted without an experimental study. The findings of the calculations show good relation between organic-based corrosion inhibitors and quantum chemical parameters process.
Keywords : Dioxime, Experimental Spectroscopy, Theoretical spectroscopy