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Öğe ETM-ANN Approach Application for Thiobenzamide and Quinolizidine Derivatives(HINDAWI PUBLISHING CORPORATION, 2010) Saracoglu, M.; Kandemirli, F.; Kovalishyn, V.; Arslan, T.; Ebenso, E. E.The structure anti-influenza activity relationships of thiobenzamide and quinolizidine derivatives, being influenza fusion inhibitors, have been investigated using the electronic-topological method (ETM) and artificial neural network (ANN) method. Molecular fragments specific for active compounds and breaks of activity were calculated for influenza fusion inhibitors by applying the ETM. QSAR descriptors such as molecular weight, E(HOMO), E(LUMO), Delta E, chemical potential, softness, electrophilicity index, dipole moment, and so forth were calculated, and it was found to give good statistical qualities (classified correctly 92%, or 48 compounds from 52 in training set, and 69% or 9 compounds from 13 in the external test set). By using multiple linear regression, several QSAR models were performed with the help of calculated descriptors and the compounds activity data. Among the obtained QSAR models, statistically the most significant one is the one of skeleton 1 with R(2) = 0.999.Öğe EXPERIMENTAL AND QUANTUM CHEMICAL STUDIES OF 5-FLUOROISATIN-3-(N-CYCLOHEXYLTHIOSEMICARBAZONE) AND ITS METAL COMPLEXES(TAYLOR & FRANCIS LTD, 2012) Sagdinc, S. Gunesdogdu; Kandemirli, F.; Oksoy, B. K.; Bayari, S. HamanZn(II) and Ni(II) complexes of 5-fluoroisatin-3-[-(N-cyclohexylthiosemicarbazone)] (H2FIC) have been prepared and characterized structurally by means of elemental analyses, FTIR, electronic, and H-1 NMR spectra. The theoretical wavenumbers, IR intensities, and molecular parameters have been calculated by the ab-initio Hartree-Fock (HF) method with the LanL2DZ basis set. The theoretical wavenumbers show a good agreement with experimental data. The bond lengths, bond angles, the highest occupied molecular orbital energy (E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-HOMO and E-LUMO (Delta EHOMO-LUMO), dipole moment, and charges on the atoms of H2FIC as monomer form were studied by the density functional theory/Becke-3-Lee-Yang-Parr (DFT/B3LYP) and ab-initio HF methods using 6-31G(d, p) basis set. The trimeric possible structure of H2FIC was also investigated using HF method. The observed IR wavenumbers of the H2FIC were analyzed in the light of the computed vibrational spectra of its monomer and trimer forms. Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.Öğe Inhibition Effects of Amides on the Corrosion of Copper in 1.0 M HCl: Theoretical and Experimental Studies(NATL ASSOC CORROSION ENG, 2011) Zor, S.; Saracoglu, M.; Kandemirli, F.; Arslan, T.The corrosion inhibition effects of benzamide (BA) and 4-aminobenzenesulfonamide (ABSA) for copper in 1.0 M hydrochloric acid (HCl) solution were investigated using potentiodynamic polarization, cyclic voltammetry (CV), and potentiostatic current-time curves. The Langmuir adsorption isotherms of the inhibitors were used to explain the adsorption behavior. In addition, surface analysis of copper was investigated using scanning electron microscopy (SEM). The results showed that the inhibition efficiency of ABSA was much better than those of BA. The theoretical study on the corrosion inhibition efficiencies for neutral and protonated forms of the BA and ABSA molecules were performed using density functional theory (DFT) and MP2 method in gas and water phases.Öğe Inhibition Performance and Adsorptive Behavior of Three Amino Acids on Cold-Rolled Steel in 1.0 M HCl-Chemical, Electrochemical, and Morphological Studies(NATL ASSOC CORROSION ENG, 2012) Amin, M. A.; Hazzazi, O. A.; Kandemirli, F.; Saracoglu, M.Three selected amino acids, namely, serine (Ser), threonine (Thr), and glutamine (Glu), were tested as corrosion inhibitors for cold-rolled steel (CRS) in 1.0 M hydrochloric acid (HCl) solutions at different temperatures (283 K to 333 K). Chemical (weight loss) and electrochemical (Tafel polarization) methods were used in this study. Electrochemical frequency modulation (EFM), a non-destructive corrosion measurement technique that can directly give values of corrosion current without prior knowledge of Tafel constants, was also used. Experimental corrosion rates determined by the Tafel extrapolation method were compared with those obtained using the EFM technique and the weight-loss method. Morphologies of the corroded and the inhibited surfaces were studied by means of atomic force microscopy (AFM) and scanning electron microscopy (SEM). Tafel plots showed that the three tested amino acids act as mixed-type inhibitors. The three tested amino acids appeared to function through adsorption following the Temkin adsorption isotherm model. Glu was found to inhibit corrosion of steel more effectively than Ser and Thr.Öğe Synthesis and Quantum Chemical Calculations of 4-(2-Fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone and its Zinc(II) Complex(ASIAN JOURNAL OF CHEMISTRY, 2013) Kandemirli, F.; Akkaya, Y.; Vurdu, C. D.In this study, wavenumbers, IR intensities and molecular parameters of 4-(2-fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone (I2FPTH(2)) and its zinc(II) complex have been studied theoretically by using the ab initio Hartree-Fock (HF) method with the 3-21G, 3-21G*, 6-31G(d,p), 6-311G (d,p), 6- 311++G (d, p) and 6-311++G (2d,2p) basis sets. In addition to theoretical study, they have been prepared for characterization of structure by means of elemental analyses which are FT-IR, electronic and H-1 NMR Zn(II) complex spectra. Moreover, according to the results of Fukui functions values of I2FPTH2, calculated with B3LYP/6-31G(d,p) and B3LYP/6-311G(d,p), the contribution of sulphur to the HOMO is found predominant 47.69 and 49.16 %, respectively while the contribution of nitrogen to the LUMO is also found dominant as 24.82 and 24.21 %, respectively. The theoretical results of wavelengths, H-1 and C-13 NMR for wavenumbers are sensibly consistent with the results of experimental study.
