First principles study of structural and electronic properties of different phases of boron nitride

A theoretical study of structural and electronic properties of the four phases of BN (zincblende, wurtzite, hexagonal and rhombohedral) is presented. The calculations are done by full potential (linear) augmented plane wave plus local orbitals (APW+lo) method based on the density functional theory (DFT) as employed in WIEN2k code. Using the local density approximation (LDA) and generalized gradient approximation (GGA-PBE) for the exchange correlation energy functional, we have calculated lattice parameters, bulk modulus, its pressure derivative and cohesive energy. In order to calculate electronic band structure, another form of the generalized gradient approximation proposed by Engel and Vosko (GGA-EV) has been employed along with LDA and GGA-PBE. It is found that all the three approximations exhibit similar band structure qualitatively. However, GGA-EV gives energy band gap values closer to the measured data. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available.     

Lithium bromide as a flexible, mild, and recyclable reagent for solvent-free Cannizzaro, Tishchenko, and Meerwein-Ponndorf-Verley reactions

A room temperature convenient disproportionation or reduction of aldehydes prompted by lithium bromide and triethylamine is described in a solvent-free environment. Distribution of the products to selectively direct the process toward Cannizzaro or Tishchenko reactions is controlled by the type of workup selection. The presence of hydrogen donor alcohols in the mixture completely diverts the process toward the Meerwein-Ponndorf-Verley reaction.     

An Efficient Method for N-Nitrosation of Secondary Amines Under Mild and Heterogeneous Conditions

A combination of inorganic acidic salts or silica gel supported inorganic acids and sodium nitrite in the presence of wet SiO₂ was used as an effective nitrosating agent for the nitrosation of secondary amines to their corresponding nitroso drivatives under mild and heterogeneous conditions in moderate to excellent yields. Mg(HSO₄)₂ and NaHSO₄ are superior to all the aforementioned reagents in convenience, yield and purity of the isolated nitrosoamines.     

Theoretical study of 1,3-dipolar cycloaddition reactions between 7–10-membered simple cycloalkynes and triazoles R–N3 (R = H, CH3, Ph)

The energy contents in alkynes may be increased further by bending the normally linear triple bond, as in the small cycloalkynes. The strain energy in the cycloalkynes increases as the size of the ring decreases. Cycloadditions of 1,3-dipoles with alkynes occur by concerted mechanisms. In this study, the reactivity and strain energy effect of the cycloalkynes with substituted 1,2,3-triazoles R–N₃ (R = H, CH₃, and Ph) by the use of B3LYP/6-31G** level method will be discussed. The investigation of the structured properties, theoretical thermodynamic and kinetic data, i.e., ΔrG, ΔG* and rate constants of the reactions in 298 K will be presented.     

A novel biocompatible drug carrier for oral delivery and controlled release of antibiotic drug: loading and release of clarithromycin as an antibiotic drug model

In this work, a novel biocompatible carrier was designed by modification of nanoporous carbon material and synthesized by hydrothermal condensation of d-Fructose, as the carbon source, in the presence of Pluronic^® F127, as the surfactant. The prepared material is completely biocompatible and suitable for oral drug delivery. As this nanoporous carbon has surface decorated hydroxyl groups, they are able to react with 3-aminopropyltriethoxysilane agent and produce amino-functionalized nanoporous carbon. The synthesis of amine-modified carbon nanoporous material was confirmed by X-ray powder diffraction, IR spectroscopy, elemental analysis, thermal analysis and nitrogen adsorption analysis. Clarithromycin as an active drug molecule with carbonyl and hydroxyl functional groups in chemical structure was chosen as the drug model and stored in pores of the amine-modified nanoporous carbon. Release of clarithromycin from modified nanoporous carbon was investigated in mouth and stomach pH values. The results showed that this drug carrier can transfer the drug up to stomach without any leak or release. The release time was investigated, and the results showed that the carrier is also successful for the controlled-release delivery.     

Synthesis of 4-alkylaminoimidazo[1,2-a]pyridines linked to carbamate moiety as potent α-glucosidase inhibitors

Molecular Diversity - In this work, various imidazo[1,2-a]pyridines linked to carbamate moiety were designed, synthesized, and evaluated for their α-glucosidase inhibitory activity. Among...     

ZnO–CdO nanocomposite: microemulsion synthesis and dye removal ability

Journal of Sol-Gel Science and Technology - In this study, Zinc Oxide (ZnO)–Cadmium Oxide (CdO) nanocomposite has been synthesized by reverse microemulsion method and used as adsorbent to...     

Preconcentration and spectrophotometric determination of trace amount of formaldehyde using hollow fiber liquid-phase microextraction based on derivatization by Hantzsch reaction

Formaldehyde is known as a highly toxic compound to humans and identified as a carcinogenic substance. In this study, Hantzsch reaction was utilized for the derivatization of trace amounts of formaldehyde in aqueous samples with acetylacetone in the presence of ammonia to form an extractable colored product named 3,5-diacetyl 1,4-dihydrolutidine (DDL) and its further extraction using two-phase hollow fiber liquid-phase microextraction. The main experimental variables affecting the extraction performance were investigated and optimized. Under the optimum conditions (sample volume 12 mL; reaction temperature 70 °C; ammonium acetate buffer solution 4 mL 0.1 mol L^?1; acetylacetone 5 mL 0.15 mol L^?1; solvent octanol, salt concentration 20% (w/v) NaCl; pH of donor phase 7.0; stirring speed 400 rpm and extraction time 30 min), the linear dynamic range, limit of detection (LOD as 3S _b/m) and relative standard deviation (RSD %) of the proposed method were obtained as 5–250 μg L^?1 (r ² = 0.9979), 3.6 μg L^?1 and 2.5%, respectively. Finally, the applicability of the proposed method was examined, and very good results were obtained. The results confirmed the applicability of the proposed method as a versatile, low-cost and sensitive preconcentration method for determination of low concentrations of formaldehyde in aqueous solutions.     

An efficient synthesis of ferrocenyl imidazo[1,2-a]pyridines

Abstract  

An efficient and simple synthesis of ferrocenyl 3-aminoimidazo[1,2-a]pyridines by the three-component reaction of ferrocenecarboxaldehyde, isocyanides, and 2-aminopyridines in the presence of a catalytic amount of InCl₃ in ethanol at room temperature is reported.