Synthesis, Characterization, and theoretical inhibitor study for (1E,1'E)-2,2'-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) dioxime
نویسندگان
چکیده
In this study synthesized and characterization of (1E,1'E)-2,2'-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) dioxime for both experimental computational was reported. The solid-state FT-IR spectrum observed in the range 4000–400 cm-1 CDCl3 solvents were used 1H 13C NMR analysis. molecular geometry calculated using Density Functional Theory (DFT/B3LYP) method ground state with 6-31G(d, p) basis sets. Vibrational assignments chemical shifts have been measured theoretically compared to data. B3LYP/6-31G(d,p) applied on our title compound found different parameters such as energy highest occupied orbital (EHOMO), lowest unoccupied (ELUMO), gap ( ΔE = ELUMO - EHOMO) dipole moment (μ) related corrosion efficacy organic compounds whose electronic properties are especially studied calculated. Properties hardness (ɳ), softness (σ), electronegativity (χ) values computed these measurement results inhibitor activity. fraction transferred electrons (ΔN) also calculated, which determined interaction between iron surface compounds. Corrosion behavior can therefore be predicted without an study. findings calculations show good relation organic-based inhibitors quantum process.
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ژورنال
عنوان ژورنال: El-cezeri
سال: 2021
ISSN: ['2148-3736']
DOI: https://doi.org/10.31202/ecjse.951527