Browsing Sivas Teknik Bilimler Meslek Yüksekokulu by Subject "DFT"
Now showing items 1-17 of 17
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A new 1-D polymeric chains of (C5H6ClN2)[CdCl3H2O].H2O perovskite: Synthesis, Structure, Physico-Chemical Characteristics, theoretical calculations, and biological effects
(elsevier, 24.07.2023)A novel 1D polymeric chains material (C5H6ClN2)[CdCl3H2O].H2O perovskite was successfully synthesized with the use slow evaporation process. According to the single-crystal X-ray diffraction, the structure was deduced ... -
Applications of the Effectiveness of Corrosion Inhibitors with Computational Methods and Molecular Dynamics Simulation
(26.07.2022)Many experts working in the field of corrosion work in laboratories experimentally with long-term procedures and high costs by making changes in the structures of new corrosion inhibitors or existing inhibitors. Advances ... -
Biosorption of Rhodamine B dye from aqueous solution by Rhus coriaria L. plant: Equilibrium, kinetic, thermodynamic and DFT calculations
(Journal of Molecular Structure, 16 Septemb)Water-soluble basic rhodamine B (RhB) was adsorbed onto fruit powders of Rhus coriaria L. (Anacar- diaceae), sumac in batch reactions. Adsorption was optimized by employing concentration, pH, and time parameters. Experimental ... -
Corrosion inhibition of Carbon Steel using a new morpholine-based ligand during acid pickling: Experimental and theoretical studies
(Inorganic Chemistry Communications, 12 Decembe)Here, a novel, relatively inexpensive Schiff base ligand (HL) has been studied as a corrosion inhibitor for the protection of steel in acidic solution. Different concentrations (0–25 ppm) of HL were added to the test ... -
Corrosion inhibition of Carbon Steel using a new morpholine-based ligand during acid pickling: Experimental and theoretical studies
(elsevier, 12.12.2022)Here, a novel, relatively inexpensive Schiff base ligand (HL) has been studied as a corrosion inhibitor for the protection of steel in acidic solution. Different concentrations (0–25 ppm) of HL were added to the test ... -
Cytotoxic effect, spectroscopy, DFT, enzyme inhibition, and moleculer docking studies of some novel mesitylaminopropanols: Antidiabetic and anticholinergics and anticancer potentials
(09 October)b-Amino alcohols (2–4) used in this study were re-synthesized in accordance with our previous study. All compounds were characterized by the combination of NMR, UV–Vis, IR experimental and theoretical spectral data. Then, ... -
Experimental and theoretical investigation of corrosion inhibition effect of two piperazine-based ligands on carbon steel in acidic media
(4.02.2022)hydroxyethyliminomethyl) phenyl)piperazine (1) or its reduced form, 1,4-bis(2-(2-hydroxyethylaminomethyl)phenyl)piperazine (2), as possible corrosion inhibitors, were compared to a solution containing no (1) or (2). The ... -
Immobilization of pectinase on chitosan-alginate-clay composite beads: Experimental, DFT and molecular docking studies
(elsevier, 27.08.2023)Pectinase was immobilized on chitosan-alginate-clay (CAC) beads using epichlorohydrin (ECH) as the crosslinker. Prepared beads and immobilization product were analyzed by Fourier Transform Infrared Spectrophotometry (FTIR) ... -
In vitro cytotoxic effects, in silico studies, some metabolic enzymes inhibition, and vibrational spectral analysis of novel β-amino alcohol compounds
(Journal of Molecular Structure, 8 October )In this study, an efficient single-step method for the preparation of β-amino alcohols ( 1 –3 ) in aqueous media was applied. The aim was to investigate the cytotoxic activity of Compounds 1, 2 and 3 in neu- roblastoma ... -
Investigation of structural, electronical and in vitro cytotoxic activity properties of some heterocyclic compounds
(19 July 20)A series of heterocyclic compounds ( 15 ) were synthesized, characterized and tested towards two human cancer cell lines for learning their in vitro antiproliferative activities. Compound 3 demonstrated the most promising ... -
Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory
(elsevier)Quantum chemical and theoretical calculations were carried out in the present study of some thiaozole derivatives. Relationship between electronic parameters of thiaozole derivatives 5- benzylidene-2,4-dioxo tetrahydro ... -
Removal of Erythrosine B dye from wastewater by Penicillium italicum: experimental, DFT, and molecular docking studies
(taylor francis, 08.03.2023)The study involved the adsorption of Erythrosine B onto the dead, dry, and unmodified Penicillium italicum cells and the analytical, visual, theoretical assessment of the adsorbent-adsorbate interactions. It also included ... -
Structurally diverse heterobimetallic Pb(II)-Salen complexes mechanistic notion of cytotoxic activity against neuroblastoma cancer cell: Synthesis, characterization, protein–ligand interaction profiler, and intuitions from DFT
(24 Septemb)In this work, two new heterobimetallic Pb(II) complexes, namely [Zn(L1)(η1-NCS)Pb(η1-SCN)] (1) and [Cd(L2) (η1-NCS)Pb(η1-SCN)]n (2) integrated from Salen ligands (L1/L2) in the presence of NaSCN. The title compounds were ... -
Synthesis of (4R)-2-(3-hydroxyphenyl)thiazolidine- 4-carboxylic acid substituted phthalocyanines: Anticancer activity on different cancer cell lines and molecular docking studies
(9 March 20)In this study, firstly, (4R)-2-(3-hydroxyphenyl)thiazolidine-4-carboxylic acid (1) and (4R)-2-(3-(3,4-dicyanophenoxy)phenyl)thiazolidine-4-carboxylic acid (2) were prepared. Then, the novel type metallophthalocyanines ... -
Synthesis, characterization, chemical and biological activities of 4-(4-methoxyphenethyl)-5- benzyl-2-hydroxy-2H-1,2,4-triazole-3(4H)-one phthalocyanine derivatives
(Inorganica Chimica Acta, 23 July 20)Different properties of phthalocyanine compounds can be measured both theoretically and experimentally. In this study, tetra substituted phthalocyanines (H2 (2) and CuII (3) were performed using 4-(4-(4-methoxyphenethyl) ... -
Synthesis, characterization, crystallographic aspects, Fukui function, and photodynamic antifungal chemotherapy investigation of Cd (II)-tricyanomethanide coordination polymer: Insights from DFT
(Inorganic Chemistry Communications, 8 July 202)This study delves into the synthesis, crystal structure, structural topology, photodynamic antifungal therapy (PACT), and DFT-based investigations of one [Cd(TCM)2]n coordination polymer (TCM = tricyanomethanide). The ... -
Tetra-substituted phthalocyanines bearing thiazolidine derivatives: synthesis, anticancer activity on different cancer cell lines, and molecular docking studies
(5th Octobe)In the first step, (4R)-2-(2-hydroxyphenyl)thiazolidine-4-carboxylic acid (c) and 2-(2-(3,4-dicyanophenoxy) phenyl)thiazolidine-4-carboxylic acid (1) were prepared. Then, the peripherally tetra-substituted metallophthalocyanines ...