Browsing by Author "Kaya, Cemal"
Now showing items 21-33 of 33
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Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
Kaya, Savas; Guo, Lei; Kaya, Cemal; Tuzun, Burak; Obot, I. B.; Touir, Rachid; Islam, Nazmul (ELSEVIER SCIENCE BV, 2016)The adsorption and corrosion inhibition properties of three piperidine derivatives namely, (1-(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine 4 yl) 2,5-dimethoxybenzenesulfonamide (FMPPDBS), (1-(5-fluoro-2-(methylthio) ... -
Quantum chemical and molecular dynamics simulation studies on inhibition performances of some thiazole and thiadiazole derivatives against corrosion of iron
Kaya, Savas; Kaya, Cemal; Guo, Lei; Kandemirli, Fatma; Tuzun, Burak; Ugurlu, Ilkay; Madkour, Loutfy H.; Saracoglu, Murat (ELSEVIER SCIENCE BV, 2016)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-diyldi ... -
Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis-azo dye derivatives
Madkour, Loutfy H.; Kaya, Savas; Guo, Lei; Kaya, Cemal (ELSEVIER SCIENCE BV, 2018)The adsorption behavior and inhibition mechanism of five synthesized bis-azo dye (BAD) derivatives on the corrosion of iron in aerated HNO3 and NaOH were investigated by performing potentiostatic polarization, weight loss ... -
Quantum chemical calculations, molecular dynamics simulation and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 1: Mono-azo dye derivatives
Madkour, Loutfy H.; Kaya, Savas; Kaya, Cemal; Guo, Lei (ELSEVIER SCIENCE BV, 2016)This study consists of two parts. In the first part, the inhibitive performance of six mono-azo dye (MAD_ 1 6 ) derivatives was investigated experimentally (gravimetric, thermometric, UVvisible spec-trophotometric and ... -
Quantum Chemical Studies on the Corrosion Inhibition of Fe78B13Si9 glassy alloy in Na2SO4 Solution of Some Thiosemicarbazone Derivatives
Saracoglu, Murat; Elusta, Mahmooud Ibrahim A.; Kaya, Savas; Kaya, Cemal; Kandemirli, Fatma (ESG, 2018)In this study, the density functional theory (DFT) at the gradient-corrected correlation functional of Lee-Yang-Parr (B3LYP) functional with 6-311++G(2d,2p), correlation-consistent, polarized valence, X-zeta (cc-pVTZ) basis ... -
Resorcinarene-Functionalised Imidazolium Salts as Ligand Precursors for Palladium-Catalysed SuzukiMiyaura Cross-Couplings
Sahin, Neslihan; Semeril, David; Brenner, Eric; Matt, Dominique; Ozdemir, Ismail; Kaya, Cemal; Toupet, Loic (WILEY-V C H VERLAG GMBH, 2013)Three imidazolium salts based on a rigid resorcinarene platform (13) were synthesised and used as catalyst precursors in the SuzukiMiyaura cross-coupling of aryl halides with phenylboronic acid. In these pro-carbene ligands, ... -
A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness
Kaya, Savas; Kaya, Cemal (AMER CHEMICAL SOC, 2015)This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the relationship between chemical hardness and lattice energies of ... -
Subtle Steric Effects in Nickel-Catalysed Kumada-Tamao-Corriu Cross-Coupling Using Resorcinarenyl-Imidazolium Salts
Sahin, Neslihan; Semeril, David; Brenner, Eric; Matt, Dominique; Ozdemir, Ismail; Kaya, Cemal; Toupet, Loic (WILEY-V C H VERLAG GMBH, 2013)Three resorcinarene-cavitands bearing a 3-R-1-imidazolylium substituent (R = alkyl) grafted to the wider rim of the cavitand (1-3) were assessed in the Kumada-Tamao-Corriu cross-coupling of aryl halides with arylmagnesium ... -
Synthesis and use of trans-dichlorido-tetrakis-(N-R-imidazole)nickel(II) complexes in Kumada-Tamao-Corriu cross-coupling reactions
Sahin, Neslihan; El Moll, Hani; Semeril, David; Matt, Dominique; Ozdemir, Ismail; Kaya, Cemal; Toupet, Loic (PERGAMON-ELSEVIER SCIENCE LTD, 2011)Two dichlorido-tetrakis-(N-R-imidazole)nickel(II) complexes (R = 2,6-diisopropylphenyl (1): methyl (2)) have been synthesised. A single crystal X-ray diffraction study was carried out for 1, which revealed a centrosymmetric ... -
Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches
Kaya, Savas; Banerjee, Priyabrata; Saha, Sourav Kr.; Tuzun, Burak; Kaya, Cemal (ROYAL SOC CHEMISTRY, 2016)The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienyLcarbonyl)-benzotriazole (TBTA), 2-phosphonoacetic acid (PAA) ... -
Theoretical evaluation of triazine derivatives as steel corrosion inhibitors: DFT and Monte Carlo simulation approaches
Obot, I. B.; Kaya, Savas; Kaya, Cemal; Tuzun, Burak (SPRINGER, 2016)Density functional theory (DFT) calculations and atomistic Monte Carlo simulations were performed on hexahydro-1,3,5-triphenyl-s-triazine (Inh1), hexahydro-1,3,5-p-tolyl-s-triazine (Inh2), hexahydro-1,3,5-p-methoxyphenyl ... -
Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms
Guo, Lei; Obot, Ime Bassey; Zheng, Xingwen; Shen, Xun; Qiang, Yujie; Kaya, Savas; Kaya, Cemal (ELSEVIER SCIENCE BV, 2017)Steel is an important material in industry. Adding heterocyclic organic compounds have proved to be very efficient for steel protection. There exists an empirical rule that the general trend in the inhibition efficiencies ...