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Öğe Corrosion behaviour of new oxo-pyrimidine derivatives on mild steel in acidic media: Experimental, surface characterization, theoretical, and Monte Carlo studies(Elsevier, 2022) Ferigita, Khaled Saad Miled; AlFalah, Mothana Ghazi Kadhim; Saracoglu, Murat; Kokbudak, Zulbiye; Kaya, Savas; Alaghani, Muna Omar Abdels; Kandemirli, FatmaIn this work, the effects of new compounds, namely, 1-amino-5-(4-methylbenzoyl)-4-(4-methylphenyl) pyrimidin-2 (1H)-thione (AMMP), and 1-(5-(4-Methoxybenzoyl)-4-(4-methoxyphenyl) 2-oxopyrimidin-1 (2H)-yl)-3-phenylthiourea (MMOPH) has been successfully investigated as a corrosion inhibitor for mild steel in a 1 M HCl solution. This investigation has been done by electrochemical techniques (potentiodynamic polarization, and electrochemical impedance spectroscopy), surface characterization (scanning electron microscopy with energy dispersive x-ray spectroscopy, and atomic force microscopy), and theoretical calculations (density function theory and Monte Carlo simulation). The electrochemical results showed that both compounds act as mixed-type inhibitors. However, MMOPH is more efficient than AMMP (95.9% compared with 84.1% at 5 x 10(-4) M and an immersion time of 1 h). Additionally, the effect of immersion time on inhibitor efficiency was studied. The current density was reduced with the presence of inhibitors from 517.93 to 56.18 and 9.96 mu A.cm(-2) at 5 x 10(-4) M and an immersion time of 1 h for AMMP and MMOPH, respectively. In both substances, the Langmuir isotherm system showed the best fit, with physisorption and chemisorption being the types of adsorption. The results of surface characterization indicated that both compounds can be adsorbed on mild steel surfaces to minimize corrosion. The obtained Monte Carlo simulation results suggest that the inhibitors are adsorbed vertically and the formation of a protective layer on the metal surface. The density function theory calculations for inhibitors found the protonated state is more reactive than the neutral state and agree with experimental results and follow the order MMOPH. AMMP. The results showed that both compounds can be used as new corrosion inhibitors for mild steel in aggressive environments.Öğe Corrosion inhibition of mild steel in acidic media using new oxo-pyrimidine derivatives: Experimental and theoretical insights(Elsevier, 2023) Ferigita, Khaled Saad Miled; Saracoglu, Murat; AlFalah, Mothana Ghazi Kadhim; Yilmazer, Mehmet Izzettin; Kokbudak, Zulbiye; Kaya, Savas; Kandemirli, FatmaInteresting results have been found for new compounds derived from oxo-pyrimidine to protect of mild steel (MS) in 1 M hydrochloric acid. These the compounds are 1-(5-(4-Methoxy-benzoyl)-4-(4-methoxy-phenyl)-2-oxo-2H-pyrimidin-1-yl]-(4-methoxy-phenyl)-urea (MMOM) and 1-(5-(4-methoxy-benzoyl)-4- (4-methoxy-phenyl)-2-oxo-2H-pyrimidin-1-yl)-3-(4-methlyphenyl)-thiourea (MMOPM). In this study, the impact of immersion time on inhibitor effectiveness was also investigated. Both substances function as mixed-type inhibitors, according to the electrochemical data. At 5 x 10 -4 M and a 72-hour immersion duration, MMOM is more effective than MMOPM (98.42% vs. 94.49%). The Langmuir isotherm system pro-vided the best match for both compounds, with chemisorption as the kind of adsorption. According to the findings of surface characterisation, both chemicals may be adsorbed on mild steel surfaces to reduce corrosion. Inhibitor simulations using density functional theory revealed that the protonated state is more reactive than the neutral state and coincides with experimental findings. The outcomes demonstrated that both compounds may be utilised as new mild steel corrosion inhibitors in harsh conditions and long-term immersion. The theoretical study, based on quantum chemical calculations of the compounds, performed by the DFT/BP86 method with a 6-311G(d,p) basis set by using Gaussian 09, Revision A.02 program, were also included to support experimental results. The various quantum chemical parameters such as EHOMO, ELUMO, chemical hardness and chemical softness, electronegativity of the investigated molecules were cal-culated, and their inhibition efficiency were discussed. The outcomes demonstrated that both compounds may be utilised as new mild steel corrosion inhibitors in harsh conditions and long-term immersion.(c) 2023 Elsevier B.V. All rights reserved.Öğe Could pyrimidine derivative be effective against Omicron of SARS-CoV-2?(Aepress Sro, 2022) Karatas, Halis; Tuzun, Burak; Kokbudak, ZulbiyeBACKGROUND: A pyrimidine based Schiff base was examined in this report. Structural and spectral characterizations were done with Gaussian software. Active sites of the compound were determined using molecular electrostatic potential (MEP) maps. AIM: We focused to determine whether pyrimidine based Schiff base would be an inhibitor against Omicron of SARS-CoV-2 in silico. RESULTS AND CONCLUSION: As one of the perils the world has seen lately, omicron of SARS-CoV-2, is a complication to be solved. For the sake of that, anti-viral properties of studied pyrimidine based Schiff base compound were investigated with molecular docking calculations. It was found that the quantitative values of the calculated parameters were in the applicable ranges. In accordance with these results, it will be an important guide for future in vitro and in vivo analysis (Tab. 3, Fig. 7, Ref. 70). Text in PDF www.elis.skÖğe In Silico and In Vitro Antiproliferative Activity Assessment of New Schiff Bases(Wiley-V C H Verlag Gmbh, 2022) Kokbudak, Zulbiye; Akkoc, Senem; Karatas, Halis; Tuzun, Burak; Aslan, GuezinIn this study, a series of new Schiff bases, based on a pyrimidine core, were synthesized in two steps. The structures of these newly synthesized Schiff bases were completely characterized. The presence of characteristic -N=CH proton peaks proving the formation of imine supports the structures of the compounds. The cytotoxic activity studies were done towards human cancer cell lines. The results show that the related molecules had antiproliferative activity on cancerous cells. To compare the chemical and biological activities of pyrimidine derivatives were performed using Gaussian software and Maestro Molecular modeling platform by Schrodinger, respectively. Afterwards, ADME/T analysis was performed to examine the possibility of pyrimidine derivatives being drugs.
