Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives
نویسندگان
چکیده
Abstract: Two newly thiazole (1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(4-nitrophenyl)thiourea and 1-(4-methoxyphenyl)-3-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)thiourea were synthesise. The molecular formula was characterized using Fourier-Transform Infrared (FT-IR) spectroscopy Nuclear Magnetic Resonance (NMR). Theoretical vibration calculated Gaussian 09W software, corrosion inhibiting activity quantum chemical calculations. Furthermore, the GaussView 5.0 package on B3LYP/6-311G(d,p) method used to calculate energy of highest occupied orbital (EHOMO), lowest unoccupied (ELUMO)the gap (E = ELUMO - EHOMO), dipole moment (µ), percent transmitted electrons (ΔN). Based results inhibitor activity, other properties such as hardness (ɳ), softness (σ), electronegativity (χ) calculated. Quantum calculations predict activities derivatives. As a result, behavior can be predicted without need for an experimental study. show strong relationship between organic-based inhibitors process's parameters.
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ژورنال
عنوان ژورنال: Journal of physical chemistry and functional materials
سال: 2022
ISSN: ['2651-3080']
DOI: https://doi.org/10.54565/jphcfum.1121438