Borohydride Exchange Resin,a New Reducing Agent for Reductive Amination

A system consisting of tosyl chloride-dimethyl formamide-pyridine was found to ensure oxidation of poly(vinyl alcohol) and some molecular alcohols.     

Novel Uncatalyzed Hydrocyanation of Ketones utlizing Tetrachlorosilane–Potassium Cyanide Reagent

A combination of tetrachlorosilane and potassium cyanide (in situ trichlorosilyl cyanide) was found to work efficiently for hydrocyanation of ketones to afford the corresponding cyanohydrins in high yield under mild conditions.     

Short Synthesis of Functionalized Cyclic Homoallylsilanes

The synthesis of functionalized cyclic homoallylsilanes 5 and 6 was described starting from functional cycloalkenols 1 and 2, in which the addition of silylcuprate to the functional acetates 3 and 4 were used as the key reaction step.     

Mesophase behaviour of laterally di-fluoro-substituted four-ring compounds

Four new groups of the di-fluoro-substituted 4-(2′-(or 3′)-fluoro phenylazo)-2-(or 3-) fluoro phenyl-4″-alkoxyphenylazo benzoates (In–IVn) were prepared and investigated for their mesophase behaviour. An alkoxy group of variable chain length (n = 6, 10 and 14 carbons) is attached to the terminal phenylazo benzoate moiety, and two lateral fluoro substituents are attached individually with different orientations to the other two adjacent rings. The molecular structures of the prepared compounds were confirmed by Fourier transform infrared spectroscopy and ¹H NMR spectroscopy. The study aims to investigate the steric effect of the spatial orientation and relative positions of the two lateral fluorine atoms on the mesomorphic properties in their pure states. The mesophase behaviour was investigated via differential scanning calorimetry and mesophases were identified by polarised light microscopy. The investigation shows that these compounds exhibit high enantiotropic mesophases (SmC and N) and broad mesophase temperature range. The type and stability of the mesophase depends on the length of the terminal alkoxy chain and the position the two fluoro substituents. A comparison between these investigated compounds with their corresponding three-ring analogues was discussed.     

On homology modeling of the M2 muscarinic acetylcholine receptor subtype

Twelve homology models of the human M₂ muscarinic receptor using different sets of templates have been designed using the Prime program or the modeller program and compared to crystallographic structure (PDB:3UON). The best models were obtained using single template of the closest published structure, the M₃ muscarinic receptor (PDB:4DAJ). Adding more (structurally distant) templates led to worse models. Data document a key role of the template in homology modeling. The models differ substantially. The quality checks built into the programs do not correlate with the RMSDs to the crystallographic structure and cannot be used to select the best model. Re-docking of the antagonists present in crystallographic structure and relative binding energy estimation by calculating MM/GBSA in Prime and the binding energy function in YASARA suggested it could be possible to evaluate the quality of the orthosteric binding site based on the prediction of relative binding energies. Although estimation of relative binding energies distinguishes between relatively good and bad models it does not indicate the best one. On the other hand, visual inspection of the models for known features and knowledge-based analysis of the intramolecular interactions allows an experimenter to select overall best models manually.     

Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid‐State NMR Spectroscopies and DFT Calculations

Boronic acids (R‐B(OH)₂) are a family of molecules that have found a large number of applications in materials science. In contrast, boronate anions (R‐B(OH)₃^?) have hardly been used so far for the preparation of novel materials. Here, a new crystalline phase involving a boronate ligand is described, Ca[C₄H₉‐B(OH)₃]₂, which is then used as a basis for the establishment of the spectroscopic signatures of boronates in the solid state. The phase was characterized by IR and multinuclear solid‐state NMR spectroscopy (¹H, ¹³C, ¹¹B and ⁴³Ca), and then modeled by periodic DFT calculations. Anharmonic OH vibration frequencies were calculated as well as NMR parameters (by using the Gauge Including Projector Augmented Wave—GIPAW—method). These data allow relationships between the geometry around the OH groups in boronates and the IR and ¹H NMR spectroscopic data to be established, which will be key to the future interpretation of the spectra of more complex organic–inorganic materials containing boronate building blocks.     

Effect of moisture content on the 222Rn mass exhalation rates for different grain-size samples of red brick and cement mortar used in Qena city,Egypt

Journal of Radioanalytical and Nuclear Chemistry - Four different grain size fractions (0.2–0.5, 0.5–1, 1–1.8, 1.8–2 mm) of red brick and cement mortar samples at...     

Dewatering of cellulose nanofibrils using ultrasound

Although cellulose nanomaterials have promising properties and performance in a wide application space, one hinderance to their wide scale industrial application has been associated with their economics of dewatering and drying and the ability to redisperse them back into suspension without introducing agglomerates or lose of yield. The present work investigates the dewatering of aqueous suspensions of cellulose nanofibrils (CNFs) using ultrasound as a potentially low-cost, non-thermal, and scalable alternative to traditional heat-based drying methods such as spray drying. Specifically, we use vibrating mesh transducers to develop a direct-contact mode ultrasonic dewatering platform to remove water from CNF suspensions in a continuous manner. We demonstrate that the degree of dewatering is modulated by the number of transducers, their spatial configuration, and the flow rate of the CNF suspension. Water removal of up to 72 wt.% is achieved, corresponding to a final CNF concentration of 11 wt.% in 30 min using a two-transducer configuration. To evaluate the redispersibility of the dewatered CNF material, we use a microscopic analysis to quantify the morphology of the redispersed CNF suspension. By developing a custom software pipeline to automate image analysis, we compare the histograms of the dimensions of the redispersed dewatered fibrils with the original CNF samples and observe no significant difference, suggesting that no agglomeration is induced due to ultrasonic dewatering. We also perform SEM analysis to evaluate the nanoscale morphology of these fibrils showing a width range of 20 nm–4 um. We estimate that this ultrasound dewatering technique is also energy-efficient, consuming up to 36% less energy than the enthalpy of evaporation per kilogram of water. Together with the inexpensive cost of transducers (<?$1), the potential for scaling up in parallel flow configurations, and excellent redispersion of the dewatered CNFs, our work offers a proof-of-concept of a sustainable CNF dewatering system, that addresses the shortcomings of existing techniques.

     

Defects-engineered tailoring of tri-doped interlinked metal-free bifunctional catalyst with lower gibbs free energy of OER/HER intermediates for overall water splitting

Controllable tailoring of metal-free/carbon-based nanostructures tends an encouraging way to enhance the bifunctional activity of electrodes, but a great challenge owing to the sluggish kinetics of oxygen evolution reaction (OER) and hydrogen evolution reaction (HER). Herein, a facile tempted-defects assisted fractionation strategy is presented to synthesize N, S, and O tri-doped metal-free catalyst (DE-TDAP). Due to this effective tempted-defects and heteroatoms interlinking in DE-TDAP, it delivers the lowest overpotential toward both the OER (346 mV) and HER (154 mV) at 10 mA cm^?2. Remarkably, the DE-TDAP-electrode carries only a cell voltage of 1.81 V at 10 mA cm^?2 for overall water splitting and long-term stability. Considerably, the density functional theory (DFT) calculation exposes that the tailored-defects in tri-doped interlinking could enhance bifunctional catalytic performance devising from lower Gibbs free energy of OER/HER intermediates on active sites. This struggle henceforth provides a perceptive understanding of the synergetic principles of heteroatom-interlinking-tailoring nanostructures in water splitting.     

Kinetic Behavior of Quaternary Ammonium Hydroxides in Mixed Methane and Carbon Dioxide Hydrates

This study evaluates the kinetic hydrate inhibition (KHI) performance of four quaternary ammonium hydroxides (QAH) on mixed CH₄ + CO₂ hydrate systems. The studied QAHs are; tetraethylammonium hydroxide (TEAOH), tetrabutylammonium hydroxide (TBAOH), tetramethylammonium hydroxide (TMAOH), and tetrapropylammonium hydroxide (TPrAOH). The test was performed in a high-pressure hydrate reactor at temperatures of 274.0 K and 277.0 K, and a concentration of 1 wt.% using the isochoric cooling method. The kinetics results suggest that all the QAHs potentially delayed mixed CH₄ + CO₂ hydrates formation due to their steric hindrance abilities. The presence of QAHs reduced hydrate formation risk than the conventional hydrate inhibitor, PVP, at higher subcooling conditions. The findings indicate that increasing QAHs alkyl chain lengths increase their kinetic hydrate inhibition efficacies due to better surface adsorption abilities. QAHs with longer chain lengths have lesser amounts of solute particles to prevent hydrate formation. The outcomes of this study contribute significantly to current efforts to control gas hydrate formation in offshore petroleum pipelines.