Hülya Yekeler

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In recent years, several new chelating reagents have been synthesized and tested for their collecting power in sulfide and non-sulfide minerals flotation. Many researchers have indicated that chelating reagents have the advantage of offering better selectivity and specificity as flotation collectors. Therefore, density functional theory (DFT) calculations(More)
The interactions of As(III) ion with C(2)H(5)OCS(-)(2) and C(2)H(5)SCS(-)(2), known as the most popular collector ions, were studied by density functional theory (DFT) at the B3LYP/6-31G** level in connection with the arsenic-containing minerals realgar, orpiment, and arsenopyrite. The dixanthogen formations of these ions were also investigated at the same(More)
Full geometry optimizations were carried out for 2-pyrrolidinone (2-Py) and its dimer structures at the DFT (B3LYP) and HF levels in the gas phase and in solution. Additionally, single-point MP2/6-31G** calculations were performed on the HF/6-3 1G** optimized geometries. The self-association of 2-Py in 1,4-dioxane (epsilon = 2.21) and in water (epsilon =(More)
Ab initio calculations on the different associated structures of 2-pyrrolidinone with water and with itself were carried out using 3-21G and 6-31G* basis sets at the Hartree-Fock level, including electron correlation using second-order Møller-Plesset perturbation theory. The calculated free energy changes for the intermolecular hydrogen bonded dimer and(More)
Ab initio geometry optimizations were carried out at the HF/3-21G and HF/6-31+G** levels for the six tautomeric forms of 2-thiouracil (2TU, 2TU1, 2TU2, 2TU3, 2TU4, 2TU5) in the gas phase and in solution. To obtain a more definitive estimate of the relative stabilities for 2-thiouracil tautomers in the gas phase, single-point MP2/6-31+G** calculations were(More)
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