Abstract
The inhibition performance of 5-tolyl-2-phenylpyrazolo[1,5-c] pyrimidine-7(6H)thione (Tolyl), 5-tolyl-2-pheenylpyrazolo [1,5-c]pyrimidine-7(6H)one (Inon) was investigated as corrosion inhibitors using density functional theory (DFT) at the B3LYP/6-31 + G(d,p) level of theory. The calculated quantum chemical parameters correlated to the inhibition efficiency are: the highest occupied molecular orbital energy(EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the energy gap (ΔEL-H), dipole moment (μ), ionization energy (Ι), electron affinity (Α), absolute electronegativity (χ), absolute hardness (η), absolute softness (σ), the fraction of electron transferred (ΔN), and the total energy (Etot) which were calculated. The local reactivity has been analyzed through the Fukui function and local softness indices in order to compare the possible sites for nucleophilic and electrophilic attacks. The success of DFT calculations in predicting the inhibition efficiency was assessed.
Highlights
Corrosion of metals is a major industrial problem that has attracted many investigation and researches
The inhibition efficiency has been closely related to the inhibitor adsorption abilities and the molecular properties for different kinds of organic compounds [6,7]
Mahgoub et al investigated experimentally the inhibition of corrosion of ferrous alloys using a group of pyrazolo [1,5-c] pyrimidine as corrosion inhibitors
Summary
Corrosion of metals is a major industrial problem that has attracted many investigation and researches. Many reported theoretical studies in order to correlate between structural and electronic parameters and the inhibition efficiency [6,8,15,16,17,18,19]. The results from these researches have been used to interpret very well many experimental phenomena. 5-tolyl-2-phenylpyrazolo[1,5-c]pyrimidine-7(6H)one (Inon) used as inhibitors, and to determine a relationship between some quantum chemical parameters obtained from the structure of the compounds and the inhibition efficiencies of corrosion of ferrous alloys obtained experimentally by Mahgoub et al [12]. The local reactivity has been analyzed by means of the Fukui indices, since they indicate the reactive region, in the form of the nucleophilic and electrophilic behavior of each atom in the molecule
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