Elif Çelenk Kaya

Optimization of a new cloud point extraction procedure for the selective determination of trace amounts of total iron in some environmental samples

Single crystals of Mo0.5W0.5S2 were grown by chemical vapour transport and direct vapour transport techniques. The crystals have been characterized by X-ray energy dispersive analysis and X-ray powder diffraction. The dc electrical resistance of the grown single crystals of Mo0.5W0.5S2 was measured in Bridgman anvil set-up to 8 GPa to identify occurrence of structural phase transitions. The drastic changes in electrical resistance were observed at \sim2.5 GPa and \sim4.6 GPa, and are similar to the structural phase transitions in WS2 single crystals.

Kinetic and in silico studies of hydroxy-based inhibitors of carbonic anhydrase isoforms I and II.

Abstract A series of hydroxy and phenolic compounds have been assayed for the inhibition of two physiologically relevant carbonic anhydrase (CA, EC 4.2.1.1) isozymes, the cytosolic human isozymes I and II. The investigated molecules showed inhibition constants in the range of 1.07–4003 and 0.09–31.5 μM at the hCA I and hCA II enzymes, respectively. In order to investigate the binding mechanisms of these inhibitors, in silico studies were also applied. Molecular docking scores of the studied compounds are compared using three different scoring algorithms, namely Glide/SP, Glide/XP and Glide/IFD. In addition, different ADME (absorption, distribution, metabolism and excretion) analysis was performed. All the examined compounds were found within the acceptable range of pharmacokinetic profiles.

Synthesis and Determination of Some Biological Activities of Novel 2,4-Dinitrophenyl Derivatives

The antioxidant and radical scavenging activities of the synthesized compounds 3, 5, and 6 were determined by various in vitro assays such as 2,2‐azino‐bis(3‐ethylbenzthiazoline‐6‐sulfonic acid radical (ABTS·+) scavenging, ferric ion (Fe3+) reducing power and ferrous ion (Fe2+) chelating activities. Moreover, these activities were compared to those of standard antioxidants such as butylated hydroxyanisole, butylated hydroxytoluene, and trolox. The results showed that the new compounds (3, 5, and 6) had potential antioxidant activity. Besides, inhibition of the two human cytosolic carbonic anhydrase (hCA, EC 4.2.1.1) isozymes I and II with some nitrobenzene compounds was investigated. Compounds 1–6 showed Ki values in the range of 4.88–193.4 µM and 5.295–54.75 µM for hCA I and hCA II, respectively.

Synthesis, X-Ray Structural, Characterization, NLO, MEP, NBO, and HOMO–LUMO Analysis Using DFT Study of Co(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) Dihydrate

A suitable single crystal of Co(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H38N4O14Co,(I). According to experimental data, the complex can be characterized in the solid state as mononuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complex was further confirmed by the x-ray structure analysis of current study, which consists of a six-coordinate Co atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound which has been characterized by IR, UV, and single crystal X-ray diffraction analysis at 296 K crystallizes in the monoclinic space group C 2/c with a = 27.9402(15) Å, b = 8.6005(3)Å, c = 14.7921(9)Å, α = 90°, β = 108.849(4)°, and γ = 90°, Z = 4. The molecular structure and geometry have also been optimized using B3LYP density functional theory method employing the 6-31G (d) basis set. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO), and natural bond analysis (NBO) for the title molecule are also described from the computational process.

Synthesis and antimicrobial activity of new phthalocyanine complexes and electrochemical and spectroelectrochemical behaviour of cobaltphthalocyanine

A novel phthalocyanine bearing oxygen donor atoms on the peripheral positions has been synthesised by cyclotetramerisation of (E)-4-(4-cinnamoylphenoxy) phthalonitrile and its nickel, zinc, cobalt, copper and lead derivatives prepared. The thermal stabilities of the phthalocyanine compounds have been determined and their possible biological activities (antibacterial, anticandidal and antifungal) studied. The effects of substituent on the electrochemical and in situ spectroelectrochemical behaviour of cobaltphthalocyanine have been investigated and an in situ electrocolorimetric method was applied to investigate the colour of the electrogenerated anionic and cationic forms of the complex.

Synthesis of fluorine-containing phthalocyanines and investigation of the photophysical and photochemical properties of the metal-free and zinc phthalocyanines

Abstract 4-(3-(Trifluoromethyl)benzylthio)phthalonitrile (1) was synthesized. Metal-free phthalocyanine 2, zinc(II) phthalocyanine 3 and cobalt(II) phthalocyanine 4 were synthesized starting with dinitrile compound 1. Photodynamic therapy properties of 2 and 3 were studied.

Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of Ni(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate

Abstract A single crystal of Ni(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H34N4NiO12 (I), was characterized in the solid state by infra-red (IR), ultra-violet (UV) and single crystal X-ray diffraction analysis at 296 K as mononuclear with a distorted octahedral stereochemistry. The complex consists of a six-coordinate Nickel atom in a distorted octahedral environment constructed from two N atoms and four O atoms and crystallizes in the monoclinic space group C 2/c with a=27.7680(16) Å, b=8.5748(3) Å, c=17.8018(9) Å, α=90°, β=108.154(4)°, γ=90°, Z=4. The molecular structure and geometry was also optimized using the B3LYP density functional theory method employing the 6-31G(d) basis set. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, nonlinear optical properties (NLO) and natural bond analysis (NBO), Mulliken population analyis, natural population analysis (NPA) and Fukui function analysis were also described.

Synthesis, X-ray structural characterization, NLO, MEP, NBO and HOMO-LUMO analysis using DFT study of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate

Abstract A single crystal of Zn(II)bis(3,4 dimethoxybenzoate)bis(nicotinamide) dihydrate, formulated as C30H38N4O14Zn, (I) has been obtained. According to experimental data, the complex can be characterized in the solid state as mononuclear, with a distorted octahedral stereochemistry. The distorted octahedral stereochemistry adopted by the complex was further confirmed by X-ray structure analysis of the current study, which consists of a six-coordinate Zn atom in a distorted octahedral environment constructed from two N atoms and four O atoms. The title compound crystallizes in the monoclinic space group C 2/c with a = 27.9248(18) Å, b = 8.5941(4) Å, c = 14.8344(11) Å, α = 90°, β = 108.651(5)°, γ = 90°, Z = 4. The molecular structure and geometry were also optimized using the B3LYP density functional theory method employing the 6-31G (d) basis set. Molecular electrostatic potential, frontier molecular orbital analysis, nonlinear optical properties and natural bond analysis for the title molecule are also described from the computational process.

Synthesis and characterisation of new metallophthalocyanines containing four 12-membered diazadithia-macrocyclic moieties

Tetrasubstituted zinc, cobalt, nickel, copper and lead phthalocyanines bearing four 12-membered diazadithia macrocyclic moieties on peripheral positions have been synthesised by cyclotetramerisation reaction of 1,10-ditosyl-1,2,3,5,6,8,9,10-octahydrobenzo[h][1,4,7,10]dithiadiazacyclododecine-12,13-dicarbonitrile and corresponding anhydrous metal salts under microwave irradiation. The thermal stabilities of the phthalocyanine compounds have determined by thermogravimetric analysis.

4-[2-(Cyclo-hexa-1,4-dien-1-yl)eth-oxy]benzene-1,2-dicarbonitrile.

In the title compound, C16H14N2O, the dihedral angle between the aromatic rings is 70.23 (6)°. The linking chain has a zigzag conformation. In the crystal, molecules are linked by weak intermolecular C—H⋯N hydrogen bonds, forming a zigzag chain along the c axis.