Browsing by Author "Saraçoǧlu M."

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Experimental and theoretical studies for mild steel corrosion inhibition in 1.0 M HCl by three new quinoxalinone derivatives
(2016-09-01) Tazouti A.; Galai M.; Touir R.; Touhami M.E.; Zarrouk A.; Ramli Y.; Saraçoǧlu M.; Kaya S.; Kandemirli F.; Kaya C.
Three quinoxalinone derivatives, namely (E)-3-styrylquinoxalin-2(1H)-one (SQ), (E)-3-(4-methoxystyryl)quinoxalin-2(1H)-one (MOSQ) and (E)-3-(4-methoxystyryl)-7-methylquinoxalin-2(1H)-one (MOSMQ) were synthesized and characterized. Thus, their inhibition effects on mild steel corrosion in 1.0 M HCl medium were investigated using weight loss method, electrochemical measurements. The effect of temperature on the corrosion behavior of mild steel was studied in the range of 298-328 K. Polarization measurements indicated that, the studied compounds act as a mixed type inhibitors, the inhibition efficiency depends on their concentrations and followed the order MOSQ > MOSMQ > SQ. Electrochemical impedance spectroscopy showed that all compounds act by the formation of a protective film at the metallic surface. The adsorption of three inhibitors on steel surface obeyed Langmuir model, thus the thermodynamic and kinetic parameters were calculated and discussed. In the part based on DFT calculations of this study, some electronic properties of studied molecules were calculated and discussed with the help of B3LYP/6-311G (d,p), B3LYP/6-311 ++G (d,p) and B3LYP/6-311G ++ (2d,2p) methods. The theoretical and experimental results are in good agreement.
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
(2016-07-01) Kaya S.; Kaya C.; Guo L.; Kandemirli F.; Tüzün B.; Uǧurlu I.; Madkour L.H.; Saraçoǧlu M.
In the present study, to predict corrosion inhibition performances of 2-amino-4-(4-chlorophenyl)-thiazole (Inh1), 2-amino-4-(4-bromophenyl)-thiazole (Inh2), 4-(2-aminothiazole-4-yl)-phenol (Inh3), 5,5′-(ethane-1, 2-diyldisulfanediyl) bis-(1,3,4-thiadiazole-2-amine) (Inh4), 5,5′-(propane-1,3-diyldisulfanediyl) bis-(1,3,4-thiadiazole-2-amine) (Inh5) against corrosion of Fe metal, density functional theory (DFT) calculations and molecular dynamics simulations approach were performed on these mentioned molecules. Firstly, quantum chemical parameters such as the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between ELUMO and EHOMO (ΔE), chemical hardness, softness, electronegativity, proton affinity, global electrophilicity, global nucleophilicity and total energy (sum of electronic and zero-point energies) were calculated and discussed with the help of HF/SDD, HF/6-311G, HF/6-31 ++G, B3LYP/SDD, B3LYP/6-311G and B3LYP/6-31 ++G methods. Then, we calculated binding energies on Fe(110) surface of aforementioned thiazole and thiadiazole derivatives to investigate the strength of the interactions between metal surface and these molecules. The theoretical data obtained are in good agreement with the experimental inhibition efficiency results earlier reported.