First-principle investigation of XSrH3 (X = K and Rb) perovskite-type hydrides for hydrogen storage

Hydrogen can be utilized as an energy source; therefore, hydrogen storage has received the most appealing examination interest in recent years. The investigations of hydrogen storage applications center fundamentally around the examination of hydrogen capacity abilities of recently presented compounds. XSrH₃ (X = K and Rb) compounds have been examined by density functional theory (DFT) calculations to uncover their different characteristics, as well as hydrogen capacity properties, for the first time. Studied compounds are optimized in the cubic phase, and optimized lattice constants are obtained as 4.77 and 4.99 Å for KSrH₃ and RbSrH₃, respectively. These hydrides have shown negative values of formation enthalpies as they are stable thermodynamically. XSrH₃ might be used in hydrogen storage applications because of high gravimetric hydrogen storage densities, which are 2.33 and 1.71 wt% for KSrH₃ and RbSrH₃, respectively. Moreover, electronic properties confirm the semiconductor nature of these compounds having indirect band gaps of values 1.41 and 1.23 eV for KSrH₃ and RbSrH₃, respectively. In addition, mechanical properties from elastic constants such as Young modulus and Pugh's ratio, also have been investigated, and these compounds were found to satisfy born stability conditions. Furthermore, Pugh's ratio and Cauchy pressure show that these hydrides have a brittle nature. Furthermore, thermodynamic properties such as entropy and Debye temperature have been examined using the quasiharmonic Debye model for different temperatures and pressures.     

Exo/endo stereocontrolled synthesis of spiroindoloindolizidines by using classical and microwave conditions via the 1,3-dipolar cycloaddition reaction

Using both classical reflux and microwave-mediated conditions, a series of new spiroindoloindolizidines was synthesized by multicomponent 1,3-dipolar cycloaddition of azomethine ylides in unprecedented exo/endo stereocontrolled. Both conditions easily afforded two identical and separable exo/endo diastereomeric ratios of cycloadducts. However, the ratio of two diastereomeric products obtained from conventional conditions was reversed in all examined cases when the reactions were explored under microwave-mediated conditions. As expected, utilizing the microwave-assisted conditions produced higher yields and reaction rates compared to classical conditions. The structure and exact stereochemistry of synthesized cycloadducts were determined by applying various 2D-NMR spectroscopic techniques and single-crystal X-ray diffraction. Finally, the mechanism of the reaction has been briefly investigated by using density functional theory (DFT) calculations.     

4-Oxobenzo[d]1,2,3-triazin-pyridinium-phenylacetamide derivatives as new anti-Alzheimer agents: design,synthesis, in vitro evaluation,molecular modeling,and molecular dynamic study

Structural Chemistry - A new series of 4-oxobenzo[d]1,2,3-triazin-pyridinium-phenylacetamide hybrids 8a–p was designed, synthesized, and screened as the potential cholinesterase inhibitors...     

Brownian motion and thermophoresis effects on unsteady stagnation point flow of Eyring-Powell nanofluid: a Galerkin approach

This article concerns the analysis of an unsteady stagnation point flow of Eyring-Powell nanofluid over a stretching sheet. The influence of thermophoresis and Brownian motion is also considered in transport equations. The nonlinear ODE set is obtained from the governing nonlinear equations via suitable transformations. The numerical experiments are performed using the Galerkin scheme. A tabular form comparison analysis of outcomes attained via the Galerkin approach and numerical scheme (RK-4) is available to show the credibility of the Galerkin method. The numerical exploration is carried out for various governing parameters, namely, Brownian motion, steadiness, thermophoresis, stretching ratio, velocity slip, concentration slip, thermal slip, and fluid parameters, and Hartmann, Prandtl and Schmidt numbers. The velocity of fluid enhances with an increase in fluid and magnetic parameters for the case of opposing, but the behavior is reversed for assisting cases. The Brownian motion and thermophoresis parameters cause an increase in temperature for both cases (assisting and opposing). The Brownian motion parameter provides a drop-in concentration while an increase is noticed for the thermophoresis parameter. All the outcomes and the behavior of emerging parameters are illustrated graphically. The comparison analysis and graphical plots endorse the appropriateness of the Galerkin method. It is concluded that said method could be extended to other problems of a complex nature.     

An empirical method for predicting detonation pressure of CHNOFCl explosives

This paper describes a new method for prediction of the Chapman-Jouguet detonation pressures of CHNOFCl explosives using the heat of detonation, Q_det, the number of moles of gaseous products of detonation per gram of explosive, α, and the average molecular weight of gaseous products, M. The equation has the form: P_CJ=15.88α(MQ_det)^1/2ρ₀²−11.17, where P_CJ is the Chapman-Jouguet detonation pressure and ρ₀ the loading density. Calculated P_CJ by this procedure show good result with respect to measured detonation pressure for any pure or mixture of ideal and some of less ideal CHNOFCl explosives at ρ₀>0.8 g/cm³.     

Ultra‐Trace Silver Determination in Biological and Water Samples by Electrothermal Atomic Absorption Spectrometry after Electrodeposition on a Graphite Probe

A rapid and simple procedure was developed for selective and sensitive determination of ultra‐trace silver in biological and environmental samples using the electrodeposition on a graphite probe modified with palladium followed by electrothermal atomic absorption spectrometry. Several experimental parameters for the electrodeposition, such as deposition potential, electrolyte concentration, pH of solution and deposition time were optimized. The calibration graph after preconcentration was linear in the range of 10‐250 ngL^?1 with correlation coefficient of 0.9989 under the optimum conditions for procedure. The limits of detection (LOD) and quantification (LOQ) base on (3σ) and (10σ) were 2.8 ngL^?1 and 9.4 ngL^?1 respectively. Related standard deviation (RSD) for eight replicate measurements of 100 ngL^?1 silver was 4.3%. Samples were digested completely in a closed microwave digestion system using only perchloric acid, and interference owing to various cations was also investigated. The proposed procedure was successfully applied to determine silver in blood, urine and some environmental samples with satisfactory analytical results.     

Ionic Liquid Iodinating Reagent for Mild and Efficient Iodination of Aromatic and Heteroaromatic Amines and Terminal Alkynes

Hexamethylene bis(N-methylimidazolium) bis(dichloroiodate) (HMBMIBDCI), an ionic liquid iodinating reagent, have been prepared and characterized. Its ability to perform iodination reactions with a variety of substrates has been explored. In general, iodination reactions of aromatic and heteroaromatic amines proceed with good yields in the absence of solvent. Reactions of terminal alkynes in the presence of 1,8-diazabicyclo [5.4.O] undec-7-ene and tetrahydrofuran have been investigated as well.

[Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications® for the following free supplemental resource: Full experimental and spectral details.]     

Magnetic solid-phase extraction using Schiff base ligand supported on magnetic nanoparticles as sorbent combined with dispersive liquid-liquid microextraction for the extraction of phenols from water samples

ABSTRACT

In this work, the magnetic sorbent was developed by covalent binding of a Schiff base ligand, N,N’-bis(3-salicyliden aminopropyl)amine (salpr), on the surface of silica coated magnetic nanoparticles (Salpr@SCMNPs). The core-shell nanoparticle was applied for the magnetic solid-phase extraction (MSPE) combined with dispersive liquid-liquid microextraction (DLLME) of phenolic compounds from water samples prior to gas chromatography-flame ionisation detector (GC?FID). Characterisation of the Salpr@SCMNPs was performed with different physicochemical methods such as Fourier transform infrared (FT-IR), scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM). Variables affecting the performance of both extraction steps such as pH of the water sample, the sorbent amount, the desorption conditions, the extraction time; and extraction solvent were studied. Under the optimised conditions, the analytical performances were determined with a linear range of 0.01–100 ng mL^?1 and a limit of detection at 0.003–0.02 ng mL^?1 for all of the analytes studied. The intra-day (n = 5) and inter-day (n = 3) relative standard deviations (RSD%) of three replicates were each demonstrated in the range of 6.9–8.9% and 7.3–10.1%, respectively. The proposed method was executed for the analysis of real water samples, whereby recoveries in the range of 92.9–99.0% and RSD% lower than 6.1% were attained.     

Syntheses,crystal structures and solvatochromic properties of dinuclear oxalato-bridged copper(II) complexes

Three dinuclear copper(II) complexes, [Cu₂(L¹)₂(μ-ox)](ClO₄)₂?2(CH₃CN), [Cu₂(L²)₂(μ-ox)](ClO₄)₂?H₂O, and [Cu₂(L³)₂(μ-ox)](ClO₄)₂ where ox = oxalato; L = N,N-dimethyl,N′-benzylethane-1,2-diamine, L¹, N,N-diethyl,N′-benzylethane-1,2-diamine, L², N,N-diisoprophyl,N′-benzylethane-1,2-diamine, L³, were prepared and characterized by elemental analyses, spectral (IR, UV–Vis) data and molar conductance measurements. The crystal structures of [Cu₂(L¹)₂(μ-ox)](ClO₄)₂?2(CH₃CN) and [Cu₂(L³)₂(μ-ox)](ClO₄)₂ have been determined by single-crystal X-ray analysis. Solvatochromic behaviors were investigated in various solvents, showing positive solvatochromism. The effect of steric hindrance around the copper ion imposed by N-alkyl groups of the diamine chelates on the solvatochromism property of the complexes is discussed. Solvatochromism was also studied with different solvent parameter models using stepwise multiple linear regression method.     

Electrocatalytic activity of porous nanostructured Fe/Pt-Fe electrode for methanol electrooxidation in alkaline media

An electrochemical approach to fabricate a nanostructured Fe/Pt-Fe catalyst through electrodepo-sition followed by galvanic replacement is presented. An Fe/Pt-Fe nanostructured electrode was prepared by deposition of Fe-Zn onto a Fe electrode surface, followed by replacement of the Zn by Pt at open-circuit potential in a Pt-containing alkaline solution. Scanning electron microscopy and energy-dispersive X-ray techniques reveal that the Fe/Pt-Fe electrode is porous and contains Pt. The electrocatalytic activity of the Fe/Pt-Fe electrode for oxidation of methanol was examined by cyclic voltammetry and chronoamperometry. The electrooxidation current on the Fe/Pt-Fe catalyst is much higher than that on flat Pt and smooth Fe catalysts. The onset potential and peak potential on the Fe/Pt-Fe catalyst are more negative than those on flat Pt and smooth Fe electrodes for methanol electrooxidation. All results show that this nanostructured Fe/Pt-Fe electrode is very attractive for integrated fuel cell applications in alkaline media.