Synthesis, characterization and theoretical determination of corrosion inhibitor activities of some new 4,5-dihydro-1H-1,2,4-Triazol-5-one derivatives

Abstract

Nine novel {bis-4-[(3-alkyl-5-oxo-1H-1,2,4-triazol-4(5H)-yl)-iminomethyl]-phenyl} [1,1′-biphenyl]-4,4′-disulfonates were synthesized and their structures were determined with spectral methods. Corrosion inhibitor activities of the title compounds were investigated using quantum mechanical methods. The parameters such as the Energy of the Highest Occupied Molecular Orbital (E HOMO ), Energy of the Lowest Unoccupied Molecular Orbital (E LUMO ), energy gap (ΔE = E LUMO - E HOMO ) and dipole moment (μ) which are related to the corrosion effectivity of the organic compounds whose the molecular geometry and electronic properties are especially studied, were determined by using the density function theory method. Using these calculation results, properties such as hardness (ɳ), softness (σ), electronegativity (χ) values were calculated. Also quantum chemical parameters such as the fraction of transferred electrons (ΔN) between the iron surface and the 4,5-dihydro-1H-1,2,4-triazole-5-one derivative compounds were calculated. It has been discussed that which parameters have a good linear relationship with inhibition efficiency. The results of the calculations show that there is a close relationship between the activity of organic-based corrosion inhibitors showing good corrosion inhibitor activity and the calculated quantum chemical parameters of the process. Thus, corrosion inhibitor activity can be predicted without conducting an experimental study.

Synthesis, density functional theory (DFT) studies and urease inhibition activity of chiral benzimidazoles

“…The FT-IR spectrum displayed several characteristic bands round about 3305.08, 3152.47 2982.12, 2952.46, 1605, and 1145 cm −1 . More importantly the presence of characteristic peak C=N at 1605-1620 cm −1 has provided a strong evidence of formation imidazole ring of benzimidazole [ 26a,b,c ]. While the remaining observed vibration bands were assigned to (NH) stretching (3305.08), (Ar–H) stretching vibrations (2982.12), (CH) stretching vibrations (2952.46), (C=N) stretching vibration (1605) and (OH) stretching vibration (3400cm −1 ) [ 27a,b,c ].…”

Effect of 1-Acetyl-1H-Benzotriazole on Corrosion of Mild Steel in 1M HCl

“…As previously reported in the presence of inhibitor, if E corr shift is greater than 85 mV with respect to E corr in uninhibited solution, it can be considered cathodic or anodic type; otherwise, it is mixed. In the present study, the maximum deviation range was less than 85 mV, suggesting that ABTZ behaved as a mixed-type inhibitor [26][27][28][29][30][31].…”

Quantum Chemical Calculations of Triphenylamine Based Organic Dyes in Dye Sensitive Solar Cells

“…DFT, 6-311 ++ G(d,p) temel seti ile hibrid fonksiyonel B3LYP'de (Becke3-Lee Yang-Parr hibrid fonksiyonel) hesaplanmıştır (Becke, 1993;Beytur et al, 2019;Beytur and Avınca, 2021).…”