Browsing Sivas Cumhuriyet Üniversitesi Eğitim Fakültesi by Publisher "Elsevier"
Now showing items 1-20 of 24
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A combined molecular dynamic simulation, DFT calculations, and experimental study of the eriochrome black T dye adsorption onto chitosan in aqueous solutions
(Elsevier, 2021)This study aims to evaluate and understand the adsorption of eriochrome black T (EB) by chitosan extracted from local shrimp shells under different experimental conditions. Chitosan samples were characterized by XRD, ... -
Adsorption of Eriochrome Black T on the chitin surface: Experimental study, DFT calculations and molecular dynamics simulation
(Elsevier, 2021)In this study, chitinwith highmolecularweightwas extracted fromshrimp shells and characterized by XRD, FTIR, and SEM. The solid was investigated in Eriochrome black T dye (EB) adsorption in aqueous solution. Experimental results ... -
An efficient new method of ytterbium(III) triflate catalysis approach to the synthesis of substituted pyrroles: DFT, ADMET, and molecular docking investigations
(Elsevier, 2023)In this study, the one-pot synthetic methodology for the preparation of substituted pyrroles with diethyl acetylene-dicarboxylate is reported for the various pyrrole derivatives via the Trifimow synthesis process from ... -
Anticorrosive and antioxidant effect of the aqueous extract of the leaves, flowers, and stems of Cistus monspeliensis L: Experimental and computational study
(Elsevier, 2021)The objective of this study is to contribute to the promotion of Cistusmonspeliensis L (CM) plant as a green inhibitor of mild steel in a hydrochloric acid solution that behaves as a source for ecological guarantee high ... -
Carbazole derivatives: Synthesis, spectroscopic characterization, antioxidant activity, molecular docking study, and the quantum chemical calculations
(Elsevier, 2021)A various carbazole derivativeswere synthesized for the synthesis 2,3-Dihydro-1H-carbazol-4(9H)-one O-acetyl oxime (3), ethyl 2-(2,3,4,9-tetrahydrospiro[carbazole-1,2 -[1,3]dithiolane]-2-yl)acetate (5), 2- hydroxyethyl ... -
Copper(II) chelates derived from an N,N,O-tridentate 2-pyridinecarboxaldehyde-N4-phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and NBO analysis
(Elsevier, 2023)Seven novel Cu(II) complexes [Cu(HPySc)Cl2] (1), [Cu2(PySc)2(NO3)2]·H2O (2), [Cu(HPySc)(SO4)]·½H2O (3), [Cu2(PySc)2(OAc)2]·CH3OH (4), [Cu2(PySc)2Br2]·H2O (5), [Cu(PySc)(NCS)]·2H2O (6) and [Cu2(PySc)2(N3)2] (7) with ... -
Cyanomethylation of 2,3,4,9-tetrahydro-1H-carbazol-1-one based on using two different reagents: Antioxidant activity and DFT studies
(Elsevier, 2022)C-2 and C-6 monoalkyl nitrile substituted reactant (1) , which constitute the tricyclic framework of car- bazole derivatives along with the substructure of the Strychnos alkaloids family, have been synthesized by using ... -
DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)
(Elsevier, 2022)Adsorption of 2,4,6-tribromoaniline (BA), 2,4,6-trifluoroaniline (FA) and 2,4,6-trichloroaniline (CA) onto the surface of coronene/fullerene/fullerene-like nanocages was investigated by theoretical calculations. Due to ... -
Efficient synthesis of chromeno[2,3-b]pyridine derivatives using Zn (OTf)2 as a catalyst: DFT computations, molecular docking and ADME Studies
(Elsevier, 2023)An efficient method was developed for the synthesis of chromeno[2,3-b]pyridine derivatives by using Zn(OTf)2 (Zinc trifluoromethanesulfonate) via one-pot [3 + 3] cascade annulation methods using 2-amino-4H-chromen-4-one ... -
Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption
(Elsevier, 1 May 2022)We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine the structures of low-energy isomers of partially fluorinated fullerenes, the number of which is combinatorically huge. We found that ... -
Hydroxy phenyl hydrazides and their role as corrosion impeding agent: A detail experimental and theoretical study
(Elsevier, 2021)This study presents synthesis of environmentally benign corrosion inhibitors, hydroxy acetophenone derivative namely, N′-(1-(2-hydroxyphenyl) ethylidene) acetohydrazide (ATOH), N′-(1-(2-hydroxyphenyl) ethylidene) benzohydrazide ... -
Insight of development of two cured epoxy polymer composite coatings as highly protective efficiency for carbon steel in sodium chloride solution: DFT, RDF, FFV and MD approaches
(Elsevier, 2022)Cured epoxy polymers namely 3.30-(phenylazanediyl) bis(1-((6-aminohexyl)amino)propan-2-ol) (EP/ AlA) and 3.30-(phenylazanediyl) bis(1-((4-(4-aminobenzyl)phenyl)amino)propan-2-ol) (EP/ArA) were used as potential protection ... -
Investigation of linear and nonlinear optical absorption coefficients and refractive index changes of a zigzag quantum well with structure parameters and applied external fields
(Elsevier, 2022)In this study, we have investigated some linear and nonlinear optical properties of GaAs/GaAlAs zigzag quantum well structures under different electric and magnetic field intensities. We also examined the effect of adjustable ... -
Mathematical modeling studies for the adsorptive removal of ciprofloxacin drug from water samples using functionalized silica resin
(Elsevier, 2022)Mathematical modeling studies for the adsorptive removal of ciprofloxacin drug from water samples using functionalized silica resin -
Nitrobenzamido substitution on thiophene-3-carboxylate: Electrochemical investigation, antioxidant activity, molecular docking, DFT calculations
(Elsevier, 2023)A novel nitro containing thiophene derivatives containing have been synthesized. In pharmaceutical chemistry, thiophene derivatives show a biological effect. Due to the promising antimicrobial, analgesic and anti-inflammatory, ... -
Physicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives
(Elsevier, 2023)Poor pharmacokinetic and safety profiles create significant hurdles in the drug development process. This work focuses on a detailed understanding of drug discovery interplay among physicochemical, pharmacokinetic, toxicity ... -
Pyrimidine and cumene derivatives functionalized by hydroxy and methoxy: Computational insights in drug-likeness, ADM, and toxicity studies
(Elsevier, 2023)The –OH and –OCH3 functionalized isopropyl cumene and isopropyl pyrimidine derivatives were designed and, explored in terms of the ADM, and possible toxic effects in view of the medicinal and environmental. For this goal, ... -
Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA
(Elsevier, 2022)An efficient five steps, the protection-deprotection synthetic a novel synthetic routes to( ) noruleine ( )-uleine, are reported starting from tetrahydrocarbazole fused monoalkyl nitrile at C-2 position that is prepared ... -
Substituted naphthoxy-phthalonitrile derivatives: Synthesis, substituent effects, DFT, TD-DFT Calculations, antimicrobial properties and DNA interaction studies
(Elsevier, 2023)Herein, substituted-naphthol derivatives 4a–e were synthesized in two steps, namely the Diels Alder cycloaddition and Cu-catalyzed aromatization reactions, respectively. Then, pththalonitrile derivatives 7–12 have been ... -
Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations
(Elsevier, 2022)The efficient pathway 6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate derivatives have been synthesized. Due to the promising biochemical reactivity, the bioactive agent synthesis in the frame of the thiophene ...