A computational investigation of the electronic properties of Octahedral Al n N n and Al n P n cages (n = 12, 16, 28, 36, and 48)

Density functionla theory (DFT) calculations are performed to characterize geometric and electronic features of the octahedral Al _n N _n and Al _n P _n cages (n = 12, 16, 28, 32, and 48). Toward this aim, ¹⁵N, ²⁷Al, and ³¹P chemical shielding (CS) tensors as well as natural charge analyses are calculated for the optimized structures. CS parameters detect three distinct electronic environments for atoms within the Al _n N _n and Al _n P _n cages. The chemical shifts of N2 sites belonging to a hexagon and surrounded by three hexagons and a square obtained are different from those of N3 sites belonging to a hexagon that is surrounded only by hexagons—due to different curvatures exerted at the sites with different local structures. In addition, there is an increasing tendency in the Δσ values of the three local structures, Δσ (N1) > Δσ (N2) > Δσ (N3), N1 sites belonging to four-membered rings. The chemical shieldings of those Al and P sites belonging to a hexagon that is surrounded only by hexagons in the cages (360.7–366.7 and 496.5–514.7 ppm) are close to those previously reported for AlP nanotubes. Three distinct electrostatic environments around the N, Al, and P nuclei are also confirmed by the calculated natural charges. It should be noted that the positively charged Al atoms on the cages turn out to be the available sites for adsorption of H2 molecules.     

Simple and Highly Efficient Procedure for Conversion of Aldoximes to Nitriles Using N-(p-Toluenesulfonyl) Imidazole

A facile and efficient method for dehydration of aldoximes into nitriles using N-(p-toluenesulfonyl) imidazole (TsIm) is described. In this method, aldoximes were refluxed with TsIm in the presence of 1,8-diazabicyclo-[5.4.0]undec-7-ene (DBU) in dimethylformamide (DMF) to afford the corresponding nitriles in good yields. This methodology is highly efficient for various structurally diverse aldoximes including aromatic, heteroaromatic, and aliphatic oximes. A plausible mechanism for the conversion of aldoxime into nitriles using TsIm/DBU is explained.     

FeCl3-Doped Polyaniline Nanoparticles as Reusable Heterogeneous Catalyst for the Synthesis of 2-Substituted Benzimidazoles

FeCl₃-doped polyaniline nanoparticles efficiently catalyze the synthesis of 2-substituted benzimidazoles by the reaction of aldehydes with o-phenylenediamine. Synthesis and characterization of the catalyst are described, and the obtained results confirms good dispersion of the FeCl₃ on the polyaniline. Simple workup, mild reaction conditions, low cost, easy separation, and reusability of the catalyst are some advantages of this method.     

Effect of Phosphate on Glucosamine Production by Ethanolic Fungus Mucor indicus

In this study, the effect of phosphorous compound concentration on the production of glucosamine by Mucor indicus was investigated. Changes in the yield of ethanol, the major metabolite of the fungus, were also followed besides. The alkali insoluble material of the biomass of the fungus mainly contained phosphates and polymers of glucosamine and N-acetyl glucosamine, i.e., chitin and chitosan. Yields of glucosamine (78–113 g/kg dry fungal biomass) and ethanol (200–370 g/kg glucose) were significantly affected by the phosphorous concentration. The results showed that lower concentrations of phosphorous favored the production of glucosamine while higher ethanol as well as biomass yields was obtained at higher concentrations. The best concentration was 0.5 g/l where glucosamine yield was 0.37 g/l (11 % of the biomass). At this phosphate concentration, ethanol and biomass yields were 360 and 76 g/kg glucose, respectively. On average, proteins comprised 51.5 % of the biomass. Glycerol was the second important metabolite during the fermentation by the fungus which appeared at lower yields (20–34 g/kg glucose).     

Ni(II)-Schiff base/SBA-15: a nanostructure and reusable catalyst for one-pot three-component green synthesis of 3,4-dihydropyrano[3,2-c]chromene derivatives

Research on Chemical Intermediates - An efficient, rapid, and environmentally benign Ni(II)-Schiff base/SBA-15-catalyzed one-pot three-component cyclocondensation process was described via the...     

Synthesis,characterization, and design of a photocatalyst based on BiOBr nanoplates and tin porphyrin with enhanced visible light photocatalytic activity

Research on Chemical Intermediates - The bismuth oxybromide (BiOBr) photocatalyst was first synthesized via a simple co-precipitation method. To improve the visible light photocatalytic activity of...     

The Tetracyanopyridinide Dimer Dianion, σ‐[TCNPy]22−

The reaction of 2,3,5,6‐tetracyanopyridine (TCNPy) and Cr(C₆H₆)₂ forms diamagnetic σ‐[TCNPy]₂^2? possessing a 1.572(3) Å intrafragment sp³–sp³ bond. This is in contrast to the structurally related 1,2,4,5‐tetracyanobenzene and 1,2,4,5‐tetracyanopyrazine that form π‐dimer dianions possessing long, multicenter bonds.     

Determination of Biogenic Amines in Cheese Using Simultaneous Derivatization and Microextraction Method Followed by Gas Chromatography–Mass Spectrometry

Microwave-assisted extraction and dispersive liquid–liquid microextraction followed by gas chromatography–mass spectrometry as a sensitive and efficient method was applied to extract and determine four biogenic amines (BAs) in Iranian Lighvan cheese samples. Carrez solutions were used for the sedimentation of proteins. Effective factors on the performance of microextraction were studied and optimized. The proposed method showed good linear ranges from 5 to 500 ng mL^?1, with the coefficients of determination higher than 0.9929. Average recoveries were between 97 and 103%. Limits of detection for all analyzed BAs ranged from 5.9 to 14.0 ng g^?1, and limits of quantitation ranged between 19.7 and 46.2 ng g^?1. Compared with previous methods, the proposed method is simple, fast, accurate, and precise and gives low detection limits for investigating trace amounts of BAs in Iranian Lighvan cheese samples. The levels of four BAs were determined in five Lighvan cheese samples. Cadaverine was found as prevailing amine in the cheese samples. Putrescine, tyramine, and histamine were present at the second, third, and fourth highest levels, respectively.