Search results for: REACTION MECHANISM
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Enhanced Degradation of Ethylene in ThermoPhotocatalytic Process Using TiO2/Nickel Foam: Reaction Mechanism
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PROGRESS IN REACTION KINETICS AND MECHANISM
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Active Site Architecture and Reaction Mechanism Determination of Cold Adapted beta-D-galactosidase from Arthrobacter sp. 32cB
PublicationArthbetaDG is a dimeric, cold-adapted beta-D-galactosidase that exhibits high hydrolytic and transglycosylation activity. A series of crystal structures of its wild form, as well as its ArthbetaDG_E441Q mutein complexes with ligands were obtained in order to describe the mode of its action. The ArthbetaDG_E441Q mutein is an inactive form of the enzyme designed to enable observation of enzyme interaction with its substrate. The...
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In-situ FTIR study of reaction mechanism and chemical kinetics of a Xundian lignite during non-isothermal low temperature pyrolysis
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Pharmaceuticals wastewater treatment via different advanced oxidation processes: Reaction mechanism, operational factors, toxicities, and cost evaluation – A review
PublicationPharmaceuticals comprises different drugs used for treating different infections in human being and animals. The huge quantities of pharmaceuticals used are found to discharge into different water resources and cause different health and environmental problems. The continuous and large-scale discharge of pharmaceuticals increases their persistency which can consequently make them more toxic. The different advanced oxidation processes...
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Mechanism of the reaction of Lawesson's reagent with N-alkylhydroxamic acids
PublicationIdentyfikacja fosforowych produktów powstających w reakcji kwasów hydroksamowych z odczynnikiem Lawessona pozwoliła ustalić mechanizm tytułowej reakcji. Wykorzystano w tym celu spektroskopię 31P NMR. Wzorce labilnych produktów otrzymano na niezależnej drodze syntetycznej lub przeprowadzono je w trwałe pochodne, które wyizolowano z mieszanin reakcyjnych. Produktem przejściowym badanej reakcji okazał się odpowiedni O-ditiofosfonylowany...
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Mechanism of reaction of RNA-dependent RNA polymerase from SARS-CoV-2
PublicationWe combine molecular dynamics, statistical mechanics, and hybrid quantum mechanics/molecular mechanics simulations to describe mechanistically the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp). Our study analyzes the binding mode of both natural triphosphate substrates as well as remdesivir triphosphate (the active form of drug), which is bound preferentially over ATP by RdRp while...
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Electroactive heterojunctions of iron-based compounds in oxygen evolution reaction—Insight into synergy and mechanism
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Acid-aided epoxy-amine curing reaction as reflected in epoxy/Fe3O4 nanocomposites: Chemistry, mechanism, and fracture behavior
PublicationThis work seeks to answer the question whether or not the presence of acid functional groups accelerate epoxyamine curing reaction. Epoxy/Fe3O4 nanocomposite was considered as a case, where discussions are based on chemistry, mechanism behind curing reactions and fracture behavior influenced by acid assistance to crosslinking. Fe3O4 magnetic nanoparticles (MNPs) with nanosilica decorative layer (B-MNP) were synthesized and subsequently...
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Chemical investigation on the mechanism and kinetics of the atmospheric degradation reaction of Trichlorofluoroethene by OH⋅ and Its subsequent fate in the presence of O2/NOx
PublicationThe M06-2X/6-311++G(d,p) level of theory was used to examine the degradation of Trichlorofluoroethene (TCFE) initiated by OH⋅ radicals. Additionally, the coupled-cluster single-double with triple perturbative [CCSD(T)] method was employed to refine the single-point energies using the complete basis set extrapolation approach. The results indicated that OH-addition is the dominant pathway. OH⋅ adds to both the C1 and C2 carbons,...
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Mechanism of the Reaction of Amines with 5-[(Aryl- or Alkylamino)hydroxymethylene]-2,2-dimethyl-1,3-dioxane-4,6-diones in the Presence of Chlorotrimethylsilane (Me3SiCl);
PublicationAddition of chlorotrimethylsilane (Me3SiCl) to the mixture of a carbamoyl‐substituted Meldrum's acid, i.e., a 5‐[(arylamino)hydroxymethylene]‐2,2‐dimethyl‐1,3‐dioxane‐4,6‐dione of type 1 and a secondary amine as nucleophile strongly accelerated the rate of their reaction. The reason for this phenomenon observed, during our previous research, remained, however, unclear. To elucidate the mechanism of this reaction, we assumed and...
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Promotion of MXene (Ti3C2Tx) as a robust electrocatalyst for oxygen evolution reaction via active sites of ZIF-67 - In situ mechanism investigations
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INORGANIC REACTION MECHANISMS
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Toward Mechanosynthesis of diamondoid structures: III. Quantum-chemical study of silylene molecule and silicon atom transfer mechanism from caped SWCNT tip to the reaction center on a hydrogenated Si(111) surface
PublicationOpublikowana wcześniej (Modelling Simul. Mater. Sci. Eng., Vol. 7, 1999, pp. 43-58) strategia mechanosyntezy struktur krzemu na uwodornionej płaszczyźnie Si(111) została poszerzona poprzez uwzględnienie ostrza w postaci zamkniętej SWCNT jako urządzenia kontrolującego położenie cząsteczki sililenu oraz atomu krzemu.
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Glutathione-mediated conjugation of anticancer drugs: an overview of reaction mechanisms and biological significance for drug detoxification and bioactivation.
PublicationThe effectiveness of many anticancer drugs depends on the creation of specific metabolites that may alter their therapeutic or toxic properties. One significant route of biotransformation is a conjugation of electrophilic compounds with reduced glutathione, which can be non-enzymatic and/or catalyzed by glutathione-dependent enzymes. Glutathione usually combines with anticancer drugs and/or their metabolites to form more polar...
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Kinetics of aquation of Ni(II) oxydiacetate complex induced by Fe(III) ions
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Reaction of aniline with ammonium persulphate and concentrated hydrochloric acid: Experimental and DFT studies
PublicationIn this paper, the reaction of aniline with ammonium persulphate and concentrated HCl was studied. As a result of our experimental studies, 2,4,6-trichlorophenylamine was identified as the main product. This shows that a high concentration of HCl does not favour oxidative polymerisation of phenylamine, even though the ammonium persulphate/HCl system is widely used in polyaniline synthesis. On the basis of the experimental data...
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TMSCl Promoted Acylation of Amines with 5-(α-amino- α'-hydroxy)methylene Meldrum's Acids - Elucidation of Mechanism.
PublicationRecently we have observed accelerating influence of trimethyl silyl chloride addition on the rate of the reactions of 5-(α-amino- α'-hydroxy)methylene Meldrum's Acids with amines, particularly in the case of highly basic amines. However the nature of the aforementioned process remain unexplained. In proposed communication we wish to report insightful elucidation of this mechanism. The reaction under investigation involves simply...
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Multi-pathway mechanism of polydopamine film formation at vertically aligned diamondised boron-doped carbon nanowalls
PublicationBoron-doped carbon nanowall (B:CNW) electrodes were used as a platform for studying the electropolymerisation of dopamine. Due to the unique properties of B:CNW, including the fast charge-transfer kinetics and high surface conductivity, a high degree of reversibility of redox reactions was achieved. Three separated redox peaks were observed on voltammograms and attributed to three fundamental reactions in the dopamine polymerisation...
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The Mechanism of a Retro-Diels–Alder Fragmentation of Luteolin: Theoretical Studies Supported by Electrospray Ionization Tandem Mass Spectrometry Results
PublicationThe mechanisms of retro-Diels–Alder fragmentation of luteolin are studied theoretically using the Density Functional Theory method (B3LYP hybrid functional) together with the 6-311++G(d,p) basis set and supported by electrospray ionization tandem mass spectrometry (ESI-MS) results. The reaction paths leading to the formation of 1,3A and 1,3B fragment ions observed as the main spectral features in the ESI-MS spectrum are described...