Browsing by Author "Muǧlu H."

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Direct and solvent-assisted thione-thiol tautomerism in 5-(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione: Experimental and molecular modeling study
(2014-08-17) Burcu Arslan N.; Özdemir N.; Dayan O.; Dege N.; Koparir M.; Koparir P.; Muǧlu H.
The compound has been synthesized and characterized by IR, NMR and X-ray diffraction. Quantum chemical calculations at B3LYP/6-311++G(d,p) level were performed to study the molecular and spectroscopic properties, conformational equilibrium, thione ↔ thiol tautomerism and intermolecular double proton transfer reaction of the compound. The obtained structural and spectroscopic results are well in agreement with the experimental data. The solvent effect on the proton transfer reaction was investigated in three solvents using the polarizable continuum model approximation and solvent-assisted mechanism. The anti-thione tautomer is the most stable isomer among the four possible structural forms both in the gas phase and in solution phase. A high tautomeric energy barrier is found for the tautomerism between the anti and syn forms of the compound, indicating a quite disfavored process. Although the presence of one methanol or water solvent molecule significantly lowers the energy barrier, it is not adequate for the reaction to occur. © 2014 Elsevier B.V. All rights reserved.
ISATIN/THIOSEMICARBAZONE HYBRIDS: FACILE SYNTHESIS, AND THEIR EVALUATION AS ANTI-PROLIFERATIVE AGENTS AND METABOLIC ENZYME INHIBITORS
(2023-01-01) Yakan H.; Azam M.; Kansiz S.; Muǧlu H.; Ergül M.; Taslimi P.; Koçyiǧit Ü.M.; Karaman M.; Al-Resayes S.I.; Min K.
Synthesis, spectroscopic studies, and antioxidant activities of novel thio/carbohydrazones and bis-isatin derivatives from terephthalaldehyde
(2020-01-01) Muǧlu H.; Yakan H.; Bakir T.K.
New bis(isatins-thio/carbohydrazones) based on Schiff bases were prepared from terephthalaldehyde bis-carbohydrazone and 5-substituted isatins in the presence of a drop of sulfuric acid under reflux in ethanol. Terephthalaldehyde bis(thio/carbohydrazone) was synthesized by the reaction of (thio)/carbohydrazide and terephthalaldehyde in the presence of a few drops of acetic acid under reflux in ethanol. The structures of these synthesized compounds were determined using IR, 1H NMR, and 13C NMR spectroscopy and elemental analysis. The in vitro antioxidant activity of all the compounds was determined by the 1,1-diphenyl-2-picryl hydrazyl (DPPH) free radical scavenging method. Compound 2 showed the best antioxidant activity.