Browsing by Author "Kaya, Cemal"
Now showing items 1-20 of 33
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An alternative approach on the calculation of cohesive energy density and isothermal compressibility of alkali metal halides
Kaya, Savas; Kaya, Cemal (TAYLOR & FRANCIS LTD, 2017)In the present paper, new and useful theoreticalmethods for the estimation of cohesive energy density (Ced) and isothermal compressibility (k(T)) of alkali metal halides are described. The mentioned theoretical methods ... -
Anticorrosive Effects of Some Thiophene Derivatives Against the Corrosion of Iron: A Computational Study
Guo, Lei; Safi, Zaki S.; Kaya, Savas; Shi, Wei; Tuzun, Burak; Altunay, Nail; Kaya, Cemal (FRONTIERS MEDIA SA, 2018)It is known that iron is one of the most widely used metals in industrial production. In this work, the inhibition performances of three thiophene derivatives on the corrosion of iron were investigated in the light of ... -
Calculating the CO-factored force constants of tricarbonyl complexes with C-s symmetry
Ustun, Elvan; Kaya, Cemal (ELSEVIER SCIENCE SA, 2010)The maximum value of the sum of the interaction constants is used as an additional constraint to solve the CO-factored force fields of tricarbonyl complexes with C-s symmetry. The solution obtained led to the equations by ... -
A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
Erdogan, Saban; Safi, Zaki S.; Kaya, Savas; Isin, Dilara Ozbakir; Guo, Lei; Kaya, Cemal (ELSEVIER SCIENCE BV, 2017)In this computational study, the adsorption and corrosion inhibition properties of some novel quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (Q1), 2-amino-7-hydroxy-4-(p-toly ... -
Copper-Catalysed Allylic Substitution Using 2,8,14,20-Tetrapentylresorcinarenyl-Substituted Imidazolium Salts
Kaloglu, Murat; Sahin, Neslihan; Semeril, David; Brenner, Eric; Matt, Dominique; Ozdemir, Ismail; Kaya, Cemal; Toupet, Loic (WILEY-V C H VERLAG GMBH, 2015)Unsymmetrical imidazolium salts, each having one nitrogen atom (N1) substituted by a cavity-shaped TPR group (TPR = 2,8,14,20-tetrapentylresorcinaren-5-yl), were tested in situ as proligands for the copper-catalysed allylic ... -
Deep crustal structure of northwestern part of Turkey
Kaya, Cemal (ELSEVIER SCIENCE BV, 2010)The deep crustal structure of the Polatli-Nallihan-Karasu (NW Turkey) area was investigated by Magnetotelluric and Transient Electromagnetic measurements. All measurements were acquired as part of a national project called ... -
Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion
Obot, I. B.; Kaya, Savas; Kaya, Cemal; Tuzun, Burak (ELSEVIER SCIENCE BV, 2016)DFT and Monte Carlo simulation were performed on three Schiff bases namely, 4-(4-bromophenyl)-N'-(4-methoxybenzylidene)thiazole-2-carbohydrazide (BMTC), 4-(4-bromophenyl)-N'-(2,4-dimethoxybenzylidene)thiazole-2-carbohydrazide ... -
Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study
Kaya, Savas; Tuzun, Burak; Kaya, Cemal; Obot, Ime Bassey (ELSEVIER SCIENCE BV, 2016)Amino acids are biologically important organic compounds in the human body which contain two important functional groups namely: -NH2 (amine) and -COOH (carboxylic acid) in their structures. In the present work, corrosion ... -
Force constant calculations for Hg[CO(CO)(4)](2) frorn the CO-factored force field
Kaya, Cemal; Karakas, Duran (NATL INST SCIENCE COMMUNICATION, 2007)An analytical approach to solve the CO-factored force fields of Hg[Co(CO)(4)](2) belonging to D-3d Point group is described here. The approach leads to relationships which allow direct calculation of carbonyl stretching ... -
Maximum hardness and minimum polarizability principles through lattice energies of ionic compounds
Kaya, Savas; Kaya, Cemal; Islam, Nazmul (ELSEVIER SCIENCE BV, 2016)The maximum hardness (MHP) and minimum polarizability (MPP) principles have been analyzed using the relationship among the lattice energies of ionic compounds with their electronegativities, chemical hardnesses and ... -
The Nature of the Crustal Structure of the Eastern Anatolian Plateau, Turkey
Yilmaz, Ali; Yilmaz, Huseyin; Kaya, Cemal; Boztug, Durmus (TAYLOR & FRANCIS LTD, 2010)The Eastern Anatolian Plateau (EAP) of Turkey, with an elevation ranging from 1700 to 2000 m, is located between the Eastern Pontide Arc to the north and the Arabian Platform to the south. In this region, pre-Maastrichtian ... -
A new approach to predicting the carbonyl stretching frequencies of Co-2(CO)(8) with D-3d symmetry
Kaya, Cemal; Karakas, Duran; Uestuen, Elvan (NATL INST SCIENCE COMMUNICATION, 2007)This paper describes a method for determining C-O stretching frequencies of dicobalt octacarbonyl belonging to D-3d point group. The method is based on the variation of fundamental C-O stretching frequencies and C-O ... -
A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity
Kaya, Savas; Kaya, Cemal (ELSEVIER SCIENCE BV, 2015)In particular, in organic chemistry, the electronegativity of functional groups are taken into consideration significantly to predict reaction mechanism and to explain inductive effects of functional groups. In the present ... -
A new equation for calculation of chemical hardness of groups and molecules
Kaya, Savas; Kaya, Cemal (TAYLOR & FRANCIS LTD, 2015)Chemical hardness is considered to be a useful theoretical descriptor in many experimental and theoretical studies and this concept has several important applications in chemistry. In this study, an equation for atomic ... -
New insights from the relation between lattice energy and bond stretching force constant in simple ionic compounds
Kaya, Savas; Chamorro, Eduardo; Petrov, Dimitar; Kaya, Cemal (PERGAMON-ELSEVIER SCIENCE LTD, 2017)Lattice energy and bond stretching force constant are two quantities considered in many fields of chemistry and physics. Both quantities can be used to describe the stability or reactivity of a simple system. In the present ... -
A new method for calculation of molecular hardness: A theoretical study
Kaya, Savas; Kaya, Cemal (ELSEVIER SCIENCE BV, 2015)The chemical hardness introduced by Pearson in 1960s is an extremely useful theoretical descriptor. It is apparent that principles such as hard and soft acids and bases (HSAB) and maximum hardness principle (PMH) related ... -
A novel lattice energy calculation technique for simple inorganic crystals
Kaya, Cemal; Kaya, Savas; Banerjee, Priyabrata (ELSEVIER SCIENCE BV, 2017)In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals ... -
A novel method for the calculation of bond stretching force constants of diatomic molecules
Kaya, Savas; Kaya, Cemal; Obot, I. B.; Islam, Nazmul (PERGAMON-ELSEVIER SCIENCE LTD, 2016)Chemical hardness is one of the chemical reactivity descriptors of chemical species and this concept has widely benefited from the development of Density Functional Theory (DFT). In the present report, chemical hardness ... -
The nucleophilicity equalization principle and new algorithms for the evaluation of molecular nucleophilicity
Kaya, Savas; Kaya, Cemal; Islam, Nazmul (ELSEVIER SCIENCE BV, 2016)In this work, we have attempted to explore whether the nucleophilicity equalization principle can be conceived analogous to the well-established electronegativity, hardness, and electrophilicity equalization principle. ... -
Palladium-catalysed Suzuki-Miyaura cross-coupling with imidazolylidene ligands substituted by crowded resorcinarenyl and calixarenyl units
Sahin, Neslihan; Semeril, David; Brenner, Eric; Matt, Dominique; Kaya, Cemal; Toupet, Loic (SCIENTIFIC TECHNICAL RESEARCH COUNCIL TURKEY-TUBITAK, 2015)Two N-heterocyclic carbene (NHC) palladium complexes of formula [PdBr2 (NHC)(pyridine)] in which the carbenic ring is flanked by sterically crowded cavitand substituents were prepared from appropriate imidazolium salts ...