Browsing by Author "Karakas, Duran"
Now showing items 1-20 of 26
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Computational and experimental studies of 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol and its tautomers
Sayin, Koray; Kurtoglu, Nurcan; Kose, Muhammet; Karakas, Duran; Kurtoglu, Mukerrem (ELSEVIER SCIENCE BV, 2016)A new azo-chromophore group containing a hydrazine-Schiff base compound, 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol, was synthesized and structurally characterized by single crystal X-ray diffraction ... -
Computational investigations of trans platinum(II) oxime complexes used as anticancer drug
Sayin, Koray; Karakas, Duran (PERGAMON-ELSEVIER SCIENCE LTD, 2018)Some platinum oxime complexes are optimized at HF/CEP-31G level which has been reported as the best level for these type complexes in the gas phase. IR spectrum is calculated and the new scale factor is derived. NMR spectrum ... -
Computational study of some fluoroquinolones: Structural, spectral and docking investigations
Sayin, Koray; Karakas, Duran; Kariper, Sultan Erkan; Sayin, Tuba Alagoz (ELSEVIER SCIENCE BV, 2018)Quantum chemical calculations are performed over norfioxacin, tosufloxacin and levofloxacin. The most stable structures for each molecule are determined by thermodynamic parameters. Then the best level for calculations is ... -
Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect
Sayin, Koray; Karakas, Duran (ELSEVIER SCIENCE BV, 2017)Quantum chemical calculations are performed over some boron complexes with tosufloxacin. Boron complex with fluorine atoms are optimized at HF/6-31+G(d), B3LYP/6-31+G(d) and M062X/6-31+G(d) level and the best level is ... -
DFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands
Karakas, Duran; Sayin, Koray (NATL INST SCIENCE COMMUNICATION-NISCAIR, 2013)Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)](2+) (1), [Cu(tren)(NH3)](2+) (2), [Cu(332)(NH3)](2+) (3) and [Cu(322)(NH3)](2+) (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels ... -
DFT investigation and molecular docking studies on dinuclear metal carbonyls containing pyridyl ligands with alkyne unit
Erkan, Sultan; Karakas, Duran (SPRINGER INTERNATIONAL PUBLISHING AG, 2019)CO-releasing (CORM) complexes ([(CO)(4)LW](2)(mu-DPB) (L=CO, PMe3, P(OMe)(3), PPh3 and P(OPh)(3)) were optimized using various methods and basis sets. The most suitable level according to the correlation between the ... -
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 ... -
Investigation of Structural, Electronic and Biological Properties of Two Zn(II) Complexes with Pentaaza Macrocyclic Schiff-Base Ligand: A DFT Approach
Sayin, Koray; Karakas, Duran (SPRINGER/PLENUM PUBLISHERS, 2017)Two zinc(II) complexes, [(ZnLBr)-Br-1](+) (1), and [ZnL2](2+) (2), are optimized by using density functional theory at B3LYP method with mix basis sets which are LANL2DZ/6-31G(d,p) and LANL2TZ+/6-31++G(d,p) basis sets. L-1 ... -
Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research
Sayin, Koray; Karakas, Duran (PERGAMON-ELSEVIER SCIENCE LTD, 2018)Quantum chemical calculations are performed over BF2R (1), B(NO)(2)R (2), B(CN)(2)R (3) and B(CH3)(2)R (4) IR: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yI)-1,4-dihydroquinoline-3-carboxylate]. Mentioned boron complex with ... -
The investigation of the solvent effect on coordination of nicotinato ligand with cobalt(II) complex containing tris(2-benzimidazolylmethyl) amine: A computational study
Sayin, Koray; Karakas, Duran (ELSEVIER SCIENCE BV, 2014)The electronic structure of [Co(ntb)(nic)(+) complex ion are optimized by using density functional theory (DFT) method with mix basis set. Where (ntb) represents tris(2-benzimidazolylmethyl)amine ligand and (nic) is the ... -
Investigations of structural, spectral, electronic and biological properties of N-heterocyclic carbene Ag(I) and Pd(II) complexes
Sayin, Koray; Kariper, Sultan Erkan; Tastan, Merve; Sayin, Tuba Alagoz; Karakas, Duran (ELSEVIER SCIENCE BV, 2019)Computational analyses of two Ag(I) and two Pd(II) complexes were done. Benchmark analyses were performed to obtain the most appropriate calculation level for studied complexes. HF, B3LYP and M062 x method were selected ... -
Multi-properties of a new azo-Schiff base and its binuclear copper(II) chelate: Preparation, spectral characterization, electrochemical, potentiometric and modeling studies
Sarigul, Munire; Kariper, Sultan Erkan; Deveci, Pervin; Atabey, Hasan; Karakas, Duran; Kurtoglu, Mukerrem (ELSEVIER SCIENCE BV, 2017)In this study, chromophore group containing a new Schiff base ligand 2-{(E)-[(3-hydroxy-4-methoxyphenyl)imino]methy1}-4-[(E)-phenyldiazenyl]phenol H(2)L3/2H(2)O, formed by the 1:1 M condensation of 5-amino-2-methoxyphenol ... -
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 ... -
Pd(II) complexes of novel phosphine ligands: Synthesis, characterization, and catalytic activities on Heck reaction
Altan, Orhan; Serindag, Osman; Sayin, Koray; Karakas, Duran (TAYLOR & FRANCIS LTD, 2016)Novel phosphine oxides, (((3-methylpyridin-2-yl)amino)methyl)diphenylphosphine oxide (1) and diphenyl((pyrazin-2-ylamino)methyl)phosphine oxide (2), were synthesized and characterized. Phosphines ligands (3 and 4) were ... -
Quantum chemical investigation of levofloxacin-boron complexes: A computational approach
Sayin, Koray; Karakas, Duran (ELSEVIER SCIENCE BV, 2018)Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best ... -
Quantum chemical studies on hypothetical Fischer type Mo(CO)(5)[C(OEt)Me] and Mo(CO)(5)[C(OMe)Et] carbene complexes
Govdeli, Nezafet; Karakas, Duran (ELSEVIER SCIENCE BV, 2018)Quantum chemical calculations at B3LYP/LANL2DZ/6-31G(d) level were made on anti-eclipsed, anti-staggered, syn-eclipsed, syn-staggered conformers of hypothetical Fischer type Mo(CO)(5)[C(OEt)Me] and Mo(CO)(5)[C(OMe)Et] ... -
Quantum chemical studies on the some inorganic corrosion inhibitors
Sayin, Koray; Karakas, Duran (PERGAMON-ELSEVIER SCIENCE LTD, 2013)Some quantum chemical parameters were calculated by using Hartree-Fock (HF) approximation, Density Functional Theory (DFT/B3LYP) and Moller Plesset perturbation theory (MP3) methods at LANL2DZ, LANL2MB and SOD levels in ... -
Spectral, structural and quantum chemical computational and dissociation constant studies of a novel azo-enamine tautomer
Gozel, Asuman; Kose, Muhammet; Karakas, Duran; Atabey, Hasan; McKee, Vickie; Kurtoglu, Mukerrem (ELSEVIER SCIENCE BV, 2014)We report here the synthesis of (6Z)-4-[(E)-(4-ethylphenyl)diazenyl]11-6-[[(2-hydroxy-5-methylphenyl)aminolmethylidene}cyclohexa-2,4-dien-1-one by the condensation reaction between 2-amino-4-methylphenol and 5-[(E)-(4-et ... -
Structural, computational and cytotoxic studies of square planar copper(II) complexes derived from dicyandiamide
Kose, Muhammet; Hepokur, Ceylan; Karakas, Duran; McKee, Vickie; Kurtoglu, Mukerrem (PERGAMON-ELSEVIER SCIENCE LTD, 2016)In this study, two new copper(II) complexes, [Cu(L-1)(2)](ClO4)(2) and [Cu(L-2)(2)](ClO4)(2) derived from dicyandiamide were synthesized and characterized by the analytical and spectroscopic methods such as elemental ... -
Structural, spectral, NLO and MEP analysis. of the [MgO2Ti2(OPri)(6)], [MgO2Ti2(OPri)(2)(acac)(4)] and [MgO2Ti2(OPri)(2)(bzac)(4)] by DFT method
Sayin, Koray; Karakas, Duran (PERGAMON-ELSEVIER SCIENCE LTD, 2015)Quantum chemical calculations are performed on [MgO2Ti2(OPri)(6)] and [MgO2Ti2(OPri)(2)(L)(4)] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not ...