Kimya Bölümü Makale Koleksiyonu: Recent submissions
Now showing items 101-120 of 166
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Optoelectronic and electric properties of 8‐Hydroxyquinoline-Based complexes with divalent metal ions
(Elseiver, 01.04.2022)Firstly, the metallic complexes containing 8‐hydroxyquinoline were designed theoretically to investigate their optoelectronic properties (M = Sc2+, Ti2+, V2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+ Pd2+, and Pt2+ and Q: ... -
Antioxidant activities of Alyssum virgatum plant and its main components
(Springer, 01.02.2022)The antioxidant properties of methanol extract of above-ground parts of Alyssum virgatum, an endemic plant, were analyzed. Together with their total phenolic, flavonoid, and antioxidant capacities, their effects on reactive ... -
Computational investigation of molecular structures, spectroscopic properties and antitumor-antibacterial activities of some Schiff bases
(Elsevier, Ocak 2021)Molecular structures, spectroscopic properties (IR, 1H NMR and 13C NMR, UV-VIS), molecular electrostatic potential maps and some molecular properties (ionization energy, electron affinity, energy gap, hardness, electronegativity, ... -
Halogens effect on spectroscopy, anticancer and molecular docking studies for platinum complexes
(Elsevier, Ekim 2021)Pt(dpb)Cl, Pt(Fdpb)Cl, Pt(F2dpb)Cl and Pt(dpb)I complexes are examined by computational chemistry method in all aspects. Hartree-Fock (HF) and Density Functional Theory (DFT) methods at B3LYP and M062X level of functions ... -
Effect of hydrocarbon chain length for acid corrosion inhibition of mild steel by three 8-(n-bromo-R-alkoxy)quinoline derivatives: Experimental and theoretical investigations
(Elsevier, Kasım 2021)Three 8-(n-bromo-R-alkoxy) quinoline derivatives with a length of the hydrocarbon chain, namely 8-(2-bromoethoxy) quinoline (QN-C2Br), 8-(3-bromopropoxy) quinoline (QN-C3Br) and 8-(4-bromobutoxy) quinoline (QN-C4Br) were ... -
Experimental and theoretical study of new Schiffbases based on imidazo(1,2-a)pyridine as corrosion inhibitor of mild steel in 1M HCl
(Elsevier, Şubat 2021)In this work, we report a study on the synthesis and characterization, using several spectroscopic techniques such as IR, 13C NMR, 1H NMR and mass spectroscopy, of a new series of Schiff bases based on imidazo(1,2a)pyridine ... -
Determination of inhibitor activity of drugs against the COVID-19
(2021)BACKGROUND: It is the SARS-CoV-2 virus, one of the most signifi cant diseases of today’s world. Due to the high transmission of this disease, studies are ongoing to discover an inhibitor drug that can stop this disease. In ... -
Equilibrium, Thermodynamic, and Density Functional Theory Modeling Studies for the Removal of Dichromate Ions from Wastewater Using Calix[4]arene Modified Silica Resin
(ACS, 2021)Water is contaminated by different toxicants such as anions, cations, and organic waste products. In this regard, this study reveals the removal of Cr2O7 ions from water using calix[4]arene modified silica (CMS) resin under ... -
A DFT study on OH radical scavenging activities of eriodictyol, Isosakuranetin and pinocembrin
(2021)Flavonoids are natural compounds with antioxidant properties that have positive effects on human health, which reduce toxic effects of reactive oxygen species (ROS) and partially oxidative damage. In the work, the density ... -
Quantum chemical and molecular dynamic simulation studies for the identification of the extracted cinnamon essential oil constituent responsible for copper corrosion inhibition in acidified 3.0 wt% NaCl medium
(Elsevier, Şubat 2021)The influence of the extracted cinnamon essential oil (CiO) on the copper corrosion resistance in acidified 3.0 wt% NaCl (pH = 2) medium was investigated by using electrochemical measurements and Scanning Electron Microscopy ... -
N-substituted benzenesulfonamide compounds: DNA binding properties and molecular docking studies
(Taylor&Francis, Mart 2021)Benzenesulfonamide-based imine compounds 5–8 were prepared and screened for their binding properties to the FSdsDNA. The structures of synthesized compounds were elucidated by the spectroscopic and analytical methods. ... -
Biologically active phthalocyanine metal complexes: Preparation, evaluation of α-glycosidase and anticholinesterase enzyme inhibition activities, and molecular docking studies
(Wiley, mart 2021)In this study, preparation, as well as investigation of α-glycosidase and cholinesterase (ChE) enzyme inhibition activities of furan-2-ylmethoxy-substituted compounds 1–7, are reported. Peripherally, tetra-substituted ... -
Chemically modifiedguargumandethylacrylate composite asanewcorrosioninhibitorfor reduction inhydrogenevolutionandtubularsteel corrosion protectioninacidicenvironment
(Elsevier, Şubat 2021)The paper deals with the synthesis of Guar gum and ethyl acrylate (GG-EEA) composite. The synthesized natural polysaccharide composite was used as a corrosion inhibitor to reduce hydrogen evolution and P110 steel corrosion ... -
In–Vitro Anticancer and Antibacterial Activities of Brominated Indeno[1,2-b]qinoline Amines Supported with Molecular Docking and MCDM
(chemistry europe, nisan 2021)The present study describes mono substituted indeno[1,2-b]quinolines (3 a–c and 5) have much more antiproliferative potentials than positive controls against A549, HeLa, MCF7 and Hep3B cell lines (IC50 values 1.1–29.6 μg/mL) ... -
Experimental and in silico studies of dichloro- tetrakis (1H-pyrazole)-cobalt(II): Structural description, photoluminescent behavior and molecular docking
(2021)A novel pyrazole-based Co(II) complex, namely dichloro-tetrakis(1H-pyrazole)-cobalt(II), was synthesized and characterized. Its X-ray crystal structure showed that it crystallizes in the monoclinic C 2/ c space group ... -
Synthesis and competitive 7 Li NMR studies of two morpholine-based ligands
(Elsevier, 2021)7 Li NMR spectroscopy was used to investigation the stability, stoichiometry and thermodynamic infor- mation of a Li + complex with one known, N1-(2-morpholinoethyl)-N1-((pyridine-2-yl)methyl)propane- 1,3-diamine (A 1 ) ... -
Investigations of structural, spectral (IR, 1H‑, 9F‑, 11B‑, 13C‑, 15 N‑, 17O‑NMR) and anticancer properties of 5FU@B12N12 complexes
(2021)B12N12 nanocage was selected as a drug carrier for 5-fluorouracil (5FU). Both compounds were optimized B3LYP/6– 31 + G(d) level in the water. Electrophilic/nucleophilic attack regions and the appropriate interaction sites ... -
Could Peganum harmala be effective in the treatment of COVID-19?
(2021)BACKGROUND: Predominant molecules in Peganum harmala leaves were detected using gas chromatography-mass spectrometry (GC-MS). Based on the results of this analysis, most alkaloids, fl avonoids and triterpenoids in found ... -
Scale factor database for the vibration frequencies calculated in M06-2X, one of the DFT methods
(2021)Vibrational scale factors were determined for the M06-2X method. The calculated scale factors were supported statistically. The main objective is to determine the concordance between frequencies. Descriptive statistics ... -
The highly protective natural medical agents against COVID-19
(2021)OBJECTIVE: The studies to prevent the Corona virus, which is a huge epidemic nowadays and causes the death of many people, are of great importance. Drugs to be developed to prevent the proliferation and spread of it. The ...