Journal Description
Reactions
Reactions
is an international, peer-reviewed, open access journal on reaction chemistry and engineering published quarterly online by MDPI.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 15.3 days after submission; acceptance to publication is undertaken in 9.7 days (median values for papers published in this journal in the first half of 2023).
- Recognition of Reviewers: APC discount vouchers, optional signed peer review, and reviewer names published annually in the journal.
Latest Articles
Insight into the Physicochemical Properties of Co-Based Catalysts in Fischer–Tropsch Synthesis
Reactions 2023, 4(3), 420-431; https://doi.org/10.3390/reactions4030025 - 04 Aug 2023
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The effect of the different supports and catalyst-reducing agents on the Fischer–Tropsch (FT) reaction was investigated. The large surface area SiO2 support with a smaller pore volume deposited fine, evenly distributed Co3O4. Cubic-shaped Co3O4 appeared
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The effect of the different supports and catalyst-reducing agents on the Fischer–Tropsch (FT) reaction was investigated. The large surface area SiO2 support with a smaller pore volume deposited fine, evenly distributed Co3O4. Cubic-shaped Co3O4 appeared in clusters on the TiO2 support, whereas Co3O4 existed as single large particles on the Al2O3 support. The activity data obtained were discussed in terms of cluster size, particle size, particle shape, and mass transport limitations. The SiO2-supported catalysts showed a higher activity for the formation of paraffinic products when reduced in H2 at 250 °C. This is attributed to the formation of the CoO-Co active bond, which enhanced the activation of CO and the hydrogenation reactions. A higher activity was observed for the TiO2-supported catalyst at a higher reduction temperature (350 °C) when the mass of Co metal was higher. It afforded more paraffinic products due to enhanced secondary hydrogenation of olefins at higher reaction rates. The large Co3O4 supported on Al2O3 showed the least activity at both reduction temperatures due to strong metal-support interactions. The H2-reduced catalysts exhibited superior activity compared to all the syngas-reduced catalysts. Syngas reduction led to surface carbon deposition and the formation of surface carbides which suppressed the hydrogenation reactions and are selective to olefinic products.
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Open AccessReview
Kinetics and Mechanism of Electrochemical Reactions Occurring during the Chromium Electrodeposition from Electrolytes Based on Cr(III) Compounds: A Literature Review
Reactions 2023, 4(3), 398-419; https://doi.org/10.3390/reactions4030024 - 03 Aug 2023
Abstract
A literature review was conducted to examine the current understanding of the kinetics and mechanism of electrochemical reactions occurring during the electrodeposition of chromium coatings from electrolytes based on trivalent chromium compounds. The research in this scientific field is crucial, as it addresses
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A literature review was conducted to examine the current understanding of the kinetics and mechanism of electrochemical reactions occurring during the electrodeposition of chromium coatings from electrolytes based on trivalent chromium compounds. The research in this scientific field is crucial, as it addresses the pressing need for an alternative to chromium plating processes that rely on solutions containing highly toxic and harmful hexavalent chromium compounds. Numerous literature data on the kinetics and mechanism of the stepwise reduction process of Cr(III) complex ions were analyzed. The influence of various additives and surfactants on the reaction kinetics of the stepwise reduction of trivalent chromium ions was considered. Special attention was given to the kinetics of the stepwise discharge of trivalent chromium ions in ionic liquids and deep eutectic solvents.
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(This article belongs to the Special Issue Feature Papers in Reactions in 2023)
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The Formation of Small Amounts of Cyclopropane during Pulsed Pyrolysis of C4–C5 Acyclic Alkanes in the Adiabatic Compression Reactor
Reactions 2023, 4(3), 381-397; https://doi.org/10.3390/reactions4030023 - 19 Jul 2023
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During high-temperature pulse pyrolysis of acyclic butanes and pentanes under adiabatic compression conditions, cyclopropane, a stressed cyclic hydrocarbon, was found among the reaction products in small quantities for the first time. The analysis of the reaction products was performed by gas chromatography using
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During high-temperature pulse pyrolysis of acyclic butanes and pentanes under adiabatic compression conditions, cyclopropane, a stressed cyclic hydrocarbon, was found among the reaction products in small quantities for the first time. The analysis of the reaction products was performed by gas chromatography using three capillary columns of different polarity, selectivity and sufficient efficiency. The identification of reaction products, including cyclopropane, was performed using retention times of individual substances and model mixtures, as well as comparing chromatograms with reference chromatograms from the literature and the ScanView Application Database. It was shown that the chromatographic peak attributed to cyclopropane could not be a ghost peak. Additional confirmation of this conclusion was obtained in a series of experiments on the pyrolysis of n-butane at a reduced initial temperature of the adiabatic compression reactor (from 120 °C to 50 °C) and a modified mode of GC analysis. Cyclopropane yields as a function of maximum temperature have a bell-shaped asymmetric dependence. The maximum value of the yield of cyclopropane increases with the transition from normal alkanes to isoalkanes, and from pentanes to butanes; for n-pentane, 0.009 wt. %, and for isobutene, ≈0.017 wt. %. During the pulse pyrolysis of isobutane, n-butane, isopentane and n-pentane, cyclopropane is not a primary product. Further theoretical and experimental studies are needed to establish the mechanism of cyclopropane formation during pyrolysis of C4–C5 acyclic alkanes.
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Open AccessReview
Zeolite-Containing Co Catalysts for Fischer–Tropsch Synthesis with Tailor-Made Molecular-Weight Distribution of Hydrocarbons
Reactions 2023, 4(3), 359-380; https://doi.org/10.3390/reactions4030022 - 15 Jul 2023
Abstract
The review is dedicated to the topical field of research aimed at creating catalysts combining several types of active sites. At the same time, the composition of Fischer–Tropsch synthesis (FTS) products can be controlled by changing the strength and concentration of the active
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The review is dedicated to the topical field of research aimed at creating catalysts combining several types of active sites. At the same time, the composition of Fischer–Tropsch synthesis (FTS) products can be controlled by changing the strength and concentration of the active sites and inter-site distances. A comparative analysis of the literature data allows to formulate the main principles of catalytic particles formation active in FTS and acid-catalyzed transformations of hydrocarbons: (1) the presence of weak Bronsted acid sites to control the cracking depth, (2) an availability of Bronsted acid sites for re-adsorption hydrocarbons and (3) weak Co-zeolite interaction to reduce methane formation.
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(This article belongs to the Special Issue Traditional and Innovative Catalysts for Reactions of Industrial Interest)
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Open AccessArticle
Okra Micro-Cellulose Crystal (MCC) and Micro-Clay Composites for the Remediation of Copper, Nickel, and Dye (Basic Yellow II) from Wastewater
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, , , , , , and
Reactions 2023, 4(3), 342-358; https://doi.org/10.3390/reactions4030021 - 04 Jul 2023
Abstract
Water pollution by contaminants such as toxic metals and dyes is now a major concern due to their high toxicity and persistence in the environment. Advances in nanotechnology have enabled the use of micro/nanomaterials to treat and purify water in various industries. In
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Water pollution by contaminants such as toxic metals and dyes is now a major concern due to their high toxicity and persistence in the environment. Advances in nanotechnology have enabled the use of micro/nanomaterials to treat and purify water in various industries. In this study, Bijoypur clay was modified with ethyldiamine and incorporated into an okra fiber (Abelmoschus esculentus) micro-cellulose crystal (MCC) to produce a composite that could absorb copper (Cu), nickel (Ni), and dyes like basic yellow (II) from industrial wastewater. Composites were prepared using different percentages of MCC and clay. Atomic absorption spectroscopy (AAS) was used to determine the concentrations of Cu and Ni whereas a UV–Visible spectrophotometer measured the absorbance of basic yellow (II). The synthesized composites were extensively characterized using a range of techniques including thermogravimetry (TG) and differential thermogravimetry (DTG), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and X-ray diffraction (XRD). Results show that both the MCC and clay could absorb Cu, Ni, and basic yellow (II) from the contaminated wastewater. The MCC and clay composite showed the maximum efficiency of metals removal, which was up to 95% (24 mg/g) for Cu at pH 6, 20 min contact time, 2 g/L adsorbent dose, and 100% (31 mg/g) for Ni at pH 8, 60 min contact time, and 2 g/L adsorbent dose, respectively, at the initial concentration of 50 mg/L. The maximum dye uptake capacity of 85% (19 mg/g) was observed by the MCC and clay composite under optimized conditions at the initial concentration of 50 mg/L, pH 8, 30 min contact time, and 1 g/L adsorbent dose compared to the pure clay, which had an efficiency up to 26% for Cu and 24% for dye removal. All of the results indicate that incorporating clay into MCC increases the absorption capacity of contaminants from wastewater, which could be more effective for environmental applications compared to untreated cellulose.
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(This article belongs to the Special Issue Feature Papers in Reactions in 2022)
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Synthesis and Characterization of New Functionalized 1,2,3-Triazole-Based Acetaminophen Derivatives via Click Chemistry from Expired Commercial Acetaminophen Tablets
Reactions 2023, 4(3), 329-341; https://doi.org/10.3390/reactions4030020 - 21 Jun 2023
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We hereby describe an efficient method for the preparation of a series of new 1-substituted 1,2,3-triazole-based acetaminophen derivatives through a clean, good-yielding, simple, and expeditious procedure based on the O-propargylation reaction of the acetaminophen (APAP) obtained from expired commercial tablets and the
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We hereby describe an efficient method for the preparation of a series of new 1-substituted 1,2,3-triazole-based acetaminophen derivatives through a clean, good-yielding, simple, and expeditious procedure based on the O-propargylation reaction of the acetaminophen (APAP) obtained from expired commercial tablets and the CuBr(PPh3)3-catalyzed Huisgen reaction between O-propargylated APAP and diverse organoazides prepared from commercially available anilines as available starting reagents. An interesting nitric oxide-releasing 1,2,3-triazole hybrid of APAP was also obtained easily using the developed method. The structures of the designed hybrid compounds, which are expected to be pharmacologically active, were characterized by FT-IR, 1H-, and 13C-NMR and are reported for the first time. According to the in-silico ADMET prediction studies performed in this work and literature analysis, these hybrids are interesting models in search of new pharmacological nontoxic agents endowed with anti-inflammatory and anticancer properties.
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Open AccessArticle
Immobilization of Cellulolytic Enzymes in Accurel® MP1000
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, , , , and
Reactions 2023, 4(2), 311-328; https://doi.org/10.3390/reactions4020019 - 16 Jun 2023
Abstract
Cellulases are a class of enzymes of great industrial interest that present several strategic applications. However, the high cost of enzyme production, coupled with the instabilities and complexities of proteins required for hydrolytic processes, still limits their use in several protocols. Therefore, enzyme
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Cellulases are a class of enzymes of great industrial interest that present several strategic applications. However, the high cost of enzyme production, coupled with the instabilities and complexities of proteins required for hydrolytic processes, still limits their use in several protocols. Therefore, enzyme immobilization may be an essential tool to overcome these issues. The present work aimed to evaluate the immobilization of cellulolytic enzymes of the commercial enzyme cocktail Celluclast® 1.5 L in comparison to the cellulolytic enzyme cocktail produced from the wild strain Trichoderma harzianum I14-12 in Accurel® MP1000. Among the variables studied were temperature at 40 °C, ionic strength of 50 mM, and 72 h of immobilization, with 15 m·L −1 of proteins generated biocatalysts with high immobilization efficiencies (87% for ACC-Celluclast biocatalyst and 95% for ACC-ThI1412 biocatalyst), high retention of activity, and specific activities in the support for CMCase (DNS method), FPase (filter paper method) and β-glucosidase (p-nitrophenyl-β-D-glucopyranoside method). Presenting a lower protein concentration (0.32 m·L−1) than the commercial Celluclast® 1.5 L preparation (45 m·L−1), the ACC-ThI1412-derived immobilized biocatalyst showed thermal stability at temperatures higher than 60 °C, maintaining more than 90% of the residual activities of FPase, CMCase, and β-glucosidase. In contrast, the commercial-free enzyme presented a maximum catalytic activity at only 40 °C. Moreover, the difference in molecular weight between the component enzymes of the extract was responsible for different hydrophobic and lodging interactions of proteins on the support, generating a robust and competitive biocatalyst.
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(This article belongs to the Special Issue Waste Biorefinery Technologies for Accelerating Sustainable Energy Processes)
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Open AccessFeature PaperArticle
Biofuels from Pyrolysis of Third-Generation Biomass from Household and Garden Waste Composting Bin: Kinetics Analysis
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, , , , , , and
Reactions 2023, 4(2), 295-310; https://doi.org/10.3390/reactions4020018 - 12 Jun 2023
Abstract
The modern society produces large amounts of household waste with high organic matter content. The vermicomposting of household waste produces high-value humic substances and is a way to stabilize organic material for later use as raw material (3rd generation biomass) for bioenergy proposes.
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The modern society produces large amounts of household waste with high organic matter content. The vermicomposting of household waste produces high-value humic substances and is a way to stabilize organic material for later use as raw material (3rd generation biomass) for bioenergy proposes. A 6-month matured compost, combining vegetable and fruit scraps from domestic trash and grass and shrub clippings from yard waste, was evaluated to assess its potential as a raw material in pyrolysis processes. The pyrolysis activation energy (Kissinger) of the composted material showed values in the range of 200–300 kJ/mol, thus confirming its suitability for pyrolysis processes with promising H2 yields. The treatment of the composted material with H2SO4 and NaOH solution (boiling; 1 mol/L) led to the production of solid residues that present higher pyrolysis activation energies, reaching 550 kJ/mol for the most resilient fraction, which makes them suitable to produce carbonaceous materials (biochar) that will have incorporated the inorganics existing in the original compost (ashes 37.6%). The high content of inorganics would play a chief role during pyrolysis since they act as gasification promoters.
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(This article belongs to the Special Issue Waste Biorefinery Technologies for Accelerating Sustainable Energy Processes)
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N-Aryl Amino Acids as Potential Antibacterial Agents
Reactions 2023, 4(2), 286-294; https://doi.org/10.3390/reactions4020017 - 31 May 2023
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The resistance of bacteria to current antibiotic drugs and the re-occurrence of different ailments after several therapeutic protocols continue to be a cause for concern. Arylated amino acids are vital synthons to many compounds; they serve as essential building blocks in the synthesis
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The resistance of bacteria to current antibiotic drugs and the re-occurrence of different ailments after several therapeutic protocols continue to be a cause for concern. Arylated amino acids are vital synthons to many compounds; they serve as essential building blocks in the synthesis of nitrogen heterocycles with various biological activities. This research reports on the synthesis of some N-aryl amino acids and evaluates their antibacterial activities. The N-aryl amino acids 3a–3j were obtained by reacting different 4-substituted fluorobenzene 1a–1d with different amino acids 2a–2g via a metal-free base-induced aryl amination reaction of aryl halides. The antibacterial activities of the synthesized compounds were evaluated against eight bacterial strains (Four Gram-positive, Bacillus subtilis (ATCC 6633), Streptococcus pneumonia (ATCC 33400), Staphylococcus aureus (ATCC 25923), and Staphylococcus epidermidis (ATCC 14990), and four Gram-negative, Enterobacter cloacae (ATCC 43560), Escherichia coli (ATCC 25922), Proteus mirabilis (ATCC 43071), and Klebsiella oxytoca (ATCC 13182) using the agar well diffusion method with streptomycin as a reference drug. The biological screening indicates that the synthesized compounds 3a, 3e, and 3j have promising broad-spectrum antibacterial potential, as the N-aryl amino acid displayed activity that was comparable to the standard drug against Streptococcus pneumonia, Escherichia coli, and Proteus mirabilis.
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Open AccessArticle
The First Step and the Cob(II)alamin Cofactor Inactive Particles Reactivation in the Updated Mechanism of the Methionine Synthase Process
Reactions 2023, 4(2), 274-285; https://doi.org/10.3390/reactions4020016 - 22 May 2023
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The Methionine Synthase process, in principle, can take an unlimited number of turnovers in the presence of the AdoMet substrate. In the absence of this substrate, the Methionine Synthase process lasts only about 2000 turnovers. During 2000 turnovers, the entire amount of methylcob(II)alamin
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The Methionine Synthase process, in principle, can take an unlimited number of turnovers in the presence of the AdoMet substrate. In the absence of this substrate, the Methionine Synthase process lasts only about 2000 turnovers. During 2000 turnovers, the entire amount of methylcob(II)alamin cofactor is converted into inactive cob(II)alamin particles. Nevertheless, the mechanism of the Methionine Synthase process determined previously lacks the presence of the AdoMet substrate. On the other hand, the first step of this mechanism was only mentioned earlier without its analysis. The CASSCF geometry optimization of the inactive cob(II)alamin cofactor particle plus the AdoMet ion substrate and of the methylcob(II)alamin cofactor particle plus homocysteine ion and histidine molecule joint models have been performed. CASSCF calculations show that the AdoMet particle transfers the methyl radical to the biologically inactive cob(II)alamin particle during their interaction, transforming it into the biologically active particle of methylcob(II)alamin. CASSCF geometry optimization of the second model leads to the Co-N bond’s full cleavage. The two processes take place in the absence of the total energy barrier. The fully updated mechanism of the Methionine Synthase process has been drawn.
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Open AccessReview
Hemetsberger–Knittel and Ketcham Synthesis of Heteropentalenes with Two (1:1), Three (1:2)/(2:1) and Four (2:2) Heteroatoms
Reactions 2023, 4(2), 254-273; https://doi.org/10.3390/reactions4020015 - 08 May 2023
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The synthetic methods leading to furo[3,2-b]pyrroles and thiazolo [5,4-d]thiazoles are reviewed herein. Furo-, thieno- and seleno [3,2-b]pyrroles are related to heteropentalenes, containing two heteroatoms in the entire structure, one each per core. The synthetic approach follows the
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The synthetic methods leading to furo[3,2-b]pyrroles and thiazolo [5,4-d]thiazoles are reviewed herein. Furo-, thieno- and seleno [3,2-b]pyrroles are related to heteropentalenes, containing two heteroatoms in the entire structure, one each per core. The synthetic approach follows the Hemetsberger–Knittel protocol covering three reaction steps—the nucleophilic substitution of halogen-containing aliphatic carboxylic acid esters, Knoevenagel condensation and, finally, thermolysis promoting the intramolecular cyclocondensation to O,N-heteropentalene. The Hemetsberger–Knittel reaction sequence is also known for the preparation of O,N-heteropentalenes with three heteroatoms (2:1) and their sulphur and selen heteroatoms containing structural analogues and bispyrroles. The synthetic approach towards thiazolo [5,4-d] thiazoles represents a more straightforward route, according to the Ketcham cyclocondensation. Proceeding with the Ketcham process is more challenging since it occurs stepwise and the formation of by-products is obvious. Thiazolo [5,4-d]thiazole is a representative of the aromatic heteropentalene with four heteroatoms in the structure—twinned N and S, two for each of the five-membered rings. The synthetic approaches towards those particular heteropentalnes have been chosen as a consequence of our ongoing research dealing with the design, synthesis and applications of substituted furo [3,2-b]pyrroles and thiazolo [5,4-d]thiazole-based derivatives. While the furopyrroles are known for their pharmacological activity, thiazolothiazoles have become of interest to materials science. We are aware that from a “bank” of existing compounds/procedures not all are presented in this review, and we apologise to respective groups whose research have not been objectively included.
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Open AccessArticle
Enhancing Photon Transfer Efficiency in Photocatalysis Using Suspended LED Lights for Water Treatment
Reactions 2023, 4(2), 246-253; https://doi.org/10.3390/reactions4020014 - 18 Apr 2023
Abstract
Photocatalysis application in water treatment has been the object of many researchers worldwide in recent decades. However, there are limited commercial applications due to low photon transfer efficiency, which create barriers leading to challenges in making the process efficient and economically feasible. Fixed
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Photocatalysis application in water treatment has been the object of many researchers worldwide in recent decades. However, there are limited commercial applications due to low photon transfer efficiency, which create barriers leading to challenges in making the process efficient and economically feasible. Fixed UV/visible light sources, which are generally located outside the reactor or encapsulated in quartz tube inside the reactor are the source of energy to activate photocatalyst generating powerful oxidants such as electrons and holes. Suspended waterproof LED visible lights were employed to enhance photon transfer efficiency. Consequently, the required energy was lower resulting in negligible temperature increase and eliminated the need for an external cooler, no need for quartz (UV transparent) or treated glass reactors, enhanced mixing due to continuous movement of light bulbs by convective currents, and minimum/no attenuation. Direct Blue 15 (DB15) dye was used as model compound and the photocatalyst was P25 TiO2 (Average particle: 30 nm, Surface area: 50 m2 g−1). The samples taken at different time intervals were analyzed by UV-Vis. spectrophotometer (UV-3600), and TOC-V CPN total organic carbon analyzer (both from Shimadzu). It was found that for the same level of degradation, the degradation rate increased by about 50% compared to conventional fixed light photoreactor. Overall, the cost of the operation can be reduced substantially, paving the road for feasible commercialization of the process.
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(This article belongs to the Special Issue Feature Papers in Reactions in 2022)
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Biocatalytic Profiling of Free and Immobilized Partially Purified Alkaline Protease from an Autochthonous Bacillus aryabhattai Ab15-ES
Reactions 2023, 4(2), 231-245; https://doi.org/10.3390/reactions4020013 - 03 Apr 2023
Cited by 1
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Partially purified alkaline protease produced by an indigenous bacterial strain, Bacillus aryabhattai Ab15-ES, was insolubilized in alginate beads using an entrapment technique. Maximum entrapped enzyme activities of 68.76% and 71.06% were recorded at optimum conditions of 2% (w/v) sodium
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Partially purified alkaline protease produced by an indigenous bacterial strain, Bacillus aryabhattai Ab15-ES, was insolubilized in alginate beads using an entrapment technique. Maximum entrapped enzyme activities of 68.76% and 71.06% were recorded at optimum conditions of 2% (w/v) sodium alginate and 0.3 M calcium chloride. Biochemical profiling of free and immobilized proteases was investigated by determining their activity and stability as well as kinetic properties. Both enzyme preparations exhibited maximum activity at the optimum pH and temperature of 8.0 and 50 °C, respectively. However, in comparison to the free enzyme, the immobilized protease showed improved pH stability at 8.0–9.0 and thermal stability at 40–50 °C. In addition, the entrapped protease exhibited a higher Vmax and increased affinity to the substrate (1.65-fold) than the soluble enzyme. The immobilized protease was found to be more stable than the free enzyme, retaining 80.88% and 38.37% of its initial activity when stored at 4 °C and 25 °C, respectively, for 30 d. After repeated use seven times, the protease entrapped in alginate beads maintained 32.93% of its original activity. These findings suggest the efficacy and sustainability of the developed immobilized catalytic system for various biotechnological applications.
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Open AccessReview
Visible Light Induced C-H/N-H and C-X Bonds Reactions
Reactions 2023, 4(1), 189-230; https://doi.org/10.3390/reactions4010012 - 02 Mar 2023
Abstract
Herein, we report efficient visible light-induced photoredox reactions of C–H/N–H and C–X Bonds. These methods have provided access to varied portfolio of synthetically important γ-ketoesters, azaspirocyclic cyclohexadienones spirocyclohexadienones, multisubstituted benzimidazole derivatives, substituted N,2-diarylacetamide, 2-arylpyridines and 2-arylquinolines in good yields and under mild conditions.
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Herein, we report efficient visible light-induced photoredox reactions of C–H/N–H and C–X Bonds. These methods have provided access to varied portfolio of synthetically important γ-ketoesters, azaspirocyclic cyclohexadienones spirocyclohexadienones, multisubstituted benzimidazole derivatives, substituted N,2-diarylacetamide, 2-arylpyridines and 2-arylquinolines in good yields and under mild conditions. Moreover, we have successfully discussed the construction through visible light-induction by an intermolecular radical addition, dearomative cyclization, aryl migration and desulfonylation. Similarly, we also spotlight the visible light-catalyzed aerobic C–N bond activation from well-known building blocks through cyclization, elimination and aromatization. The potential use of a wide portfolio of simple ketones and available primary amines has made this transformation very attractive.
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(This article belongs to the Special Issue Feature Papers in Reactions in 2022)
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UV/VIS-Spectroscopic Inline Measurement for the Detection of Fouling Processes during the Polymerization of N-Vinylpyrrolidone
Reactions 2023, 4(1), 176-188; https://doi.org/10.3390/reactions4010011 - 01 Mar 2023
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With the goal to better process the monitoring of occurring fouling, a backscatter probe was developed to perform in-line measurements in a half-shell reactor during the reaction of N-vinylpyrrolidone (NVP) to polyvinylpyrrolidone (PVP). The measurement technique detects the changes of bands in the
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With the goal to better process the monitoring of occurring fouling, a backscatter probe was developed to perform in-line measurements in a half-shell reactor during the reaction of N-vinylpyrrolidone (NVP) to polyvinylpyrrolidone (PVP). The measurement technique detects the changes of bands in the UV range, which allows a direct correlation with the concentration. Thus, the measured absorbance signal allows a conclusion on the accumulation of fouling in the reactor and on changes in the conversion at the measurement location.
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Open AccessViewpoint
Initial Steps in the Reaction of H2O2 with Fe2+ and Fe3+ Ions: Inconsistency in the Free Radical Theory
Reactions 2023, 4(1), 171-175; https://doi.org/10.3390/reactions4010010 - 20 Feb 2023
Abstract
Consideration of the changes in free energy shows that the assumed initial steps in reactions of H2O2 with Fe2+ and Fe3+ in the free radical theory are not consistent. The free radical theory is unable to account for
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Consideration of the changes in free energy shows that the assumed initial steps in reactions of H2O2 with Fe2+ and Fe3+ in the free radical theory are not consistent. The free radical theory is unable to account for the Fe3+-initiated decomposition of H2O2 or for oxidations by it. In reactions with Fe2+ ions at high [H2O2], where O2 evolution reaches a limit, such limit is not foreseen by the free radical model. At lower [H2O2], because of a disallowed substitution in the equation used, the interpretation is not valid. It appears, therefore, that free radicals derived from H2O2 do not provide a suitable basis for constructing models for these reactions. Non-radical models are more successful in interpreting experimental results.
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(This article belongs to the Special Issue Feature Papers in Reactions in 2022)
Open AccessArticle
Behavior of Premixed Sooting Flame in a High-Pressure Burner
by
Reactions 2023, 4(1), 155-170; https://doi.org/10.3390/reactions4010009 - 02 Feb 2023
Abstract
The second-order factor effect of burner optical ports and edge inter-matrices (EIM) and the first-order factor of pressure on the soot formation process and behavior of premixed sooting flames in a high-pressure burner are numerically investigated here. Three-dimensional computational fluid dynamics (CFD) simulations
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The second-order factor effect of burner optical ports and edge inter-matrices (EIM) and the first-order factor of pressure on the soot formation process and behavior of premixed sooting flames in a high-pressure burner are numerically investigated here. Three-dimensional computational fluid dynamics (CFD) simulations of a premixed flame C2H4/air at p = 1.01 and 10 bar using a one-step chemistry approach are first performed to justify the satisfied predictability of the prospective axisymmetric two-dimensional (2D) and one-dimensional (1D) simulations. The justified 2D simulation approach shows the generation of an axial vorticity around the EIM and axial multi-vorticities due to the high expansion rate of burnt gases at the high pressure of 10 bar. This leads to the development of axial multi-sooting zones, which are manifested experimentally by visible luminous soot streaks, and to the boosting of soot formation conditions of a relatively low-temperature field, <1800 K, and a high mixing rate of gases in combustion around and above the EIM location. Nevertheless, a tolerable effect on the centerline soot volume fraction (fV) profile, fV < 3%, is manifested only at high heights above the burner of the atmospheric sooting flame C2H4/air ϕ = 2.1, and early at the high pressure of 10 bar of this flame, fV < 10%. Enhancing the combustion process reactivity by decreasing the rich equivalence ratio of the fuel/air mixture and/or rising the pressure results in the prior formation of soot precursors, which shifts the sooting zone upstream.
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(This article belongs to the Special Issue Feature Papers in Reactions in 2022)
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A Simple Way to Obtain a Decachloro Derivative of Cobalt Bis(dicarbollide)
Reactions 2023, 4(1), 148-154; https://doi.org/10.3390/reactions4010008 - 01 Feb 2023
Abstract
A simple synthetic way to obtain a decachloro derivative of cobalt bis(dicarbollide) has been found. The reaction of cesium salt of cobalt bis(dicarbollide) anion with aluminum chloride in chloroform under reflux conditions results in Cs[3,3′-Co(4,7,8,9,12-Cl5-1,2-C2B9H6)2] of high purity and good yield.
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(This article belongs to the Special Issue Feature Papers in Reactions in 2022)
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A Brief Review: Advancement in the Synthesis of Amine through the Leuckart Reaction
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Reactions 2023, 4(1), 117-147; https://doi.org/10.3390/reactions4010007 - 29 Jan 2023
Cited by 1
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This review presents a summary of reactions that take place during the “Leuckart-type reaction”. The significance of, as well as recent advancements in, the synthesis of amines through simple and inexpensive methods using readily available raw materials is discussed. This review includes all
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This review presents a summary of reactions that take place during the “Leuckart-type reaction”. The significance of, as well as recent advancements in, the synthesis of amines through simple and inexpensive methods using readily available raw materials is discussed. This review includes all catalytic and noncatalytic reactions that involve the Leuckart method. Recent studies have shown that at least a quarter of C–N bond-forming reactions in the pharmaceutical industry are occur with the support of reductive amination. Recently, experimental conditions have achieved excellent yields. The “Leuckart-type reaction” is technically associated with Eschweiler–Clarke methylation. Compounds are grouped in accordance with the precept of action. This includes drugs affecting the central nervous system, cardiovascular system and gastrointestinal tract; anticancer drugs, antibiotics, antiviral and antifungal drugs; drugs affecting anxiety; convulsant, biotic, and HIV drugs; and antidiabetic drugs. Therefore, this review supports the development of the Leuckart-type preparation of nitrogenous compounds, as well as their advancement in other areas of human development.
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Employing Molecular Docking Calculations for the Design of Alkyl (2-Alcoxy-2-Hydroxypropanoyl)-L-Tryptophanate Derivatives as Potential Inhibitors of 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1)
Reactions 2023, 4(1), 108-116; https://doi.org/10.3390/reactions4010006 - 19 Jan 2023
Abstract
In this paper, we presented the design by computational tools of novel alkyl (2-alcoxy-2-hydroxypropanoyl)-L-tryptophanate derivatives, which can be potential inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The molecular structure optimization of a group of 36 compounds was performed employing DFT-B3LYP calculations
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In this paper, we presented the design by computational tools of novel alkyl (2-alcoxy-2-hydroxypropanoyl)-L-tryptophanate derivatives, which can be potential inhibitors of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1). The molecular structure optimization of a group of 36 compounds was performed employing DFT-B3LYP calculations at the level 6-311G(d,p). Then, molecular docking calculations were performed using Autodock tools software, employing the Lamarckian genetic algorithm (LGA). Four parameters (binding, intermolecular and Van Der Waals hydrogen bonding desolvation energies, and HOMO-LUMO gap) were used to evaluate the potential as 11β-HSD1 inhibitors, which nominate L-tryptophan derivatives as the most promissory molecules. Finally, these molecules were obtained starting from the amino acid and pyruvic acid in a convergent methodology with moderate to low yields.
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(This article belongs to the Special Issue Feature Papers in Reactions in 2022)
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