Tuning the electronic‐optical properties of porphyrin‐like porous C24N24 fullerene with (Li3O)n = (1–5) decoration. A computational study

Using DFT methods, the electronic properties and the first hyperpolarizabilities of porphyrin‐like porous C₂₄N₂₄ fullerene decorated with (Li₃O)_{n = (1–5)} have been systematically investigated. It is found that Li₃O molecules can effectively be adsorbed over N4 cavities of C₂₄N₂₄ with high interaction energies. This interaction is found to narrow the HOMO‐LUMO gap and work function values of C₂₄N₂₄. Thus its electronic properties are strongly sensitive to interaction with the Li₃O molecules. Indeed, compared with the sole parent C₂₄N₂₄ fullerene, (Li₃O)_{n = (1–5)}@C₂₄N₂₄ possess large first hyperpolarizabilities (β₀ ). Obviously, the Li₃O superalkali chemisorbed over C₂₄N₂₄ fullerene exhibit not only excellent stability but also large first hyperpolarizability. Therefore, they are expected to be potential innovative candidates for excellent electro‐optical materials.     

Erratum to: Top local cohomology modules and Gorenstein injectivity with respect to a semidualizing module

This note makes a correction to the paper “Top local cohomology modules and Gorenstein injectivity with respect to a semidualizing module”.     

Synthesis and characterization of MCM-41@XA@Ni(II) as versatile and heterogeneous catalyst for efficient oxidation of sulfides and acetylation of alcohols under solvent-free conditions

Herein, Ni(II) immobilized on modified mesoporous silica MCM-41 was designed and synthesized via a facile sequential strategy. The structure of the catalyst was characterized by X-ray diffraction. The thermal property of the as-synthesized materials was studied using thermogravimetric-differential thermal analysis. The average particles size and morphology of MCM-41@XA@Ni(II) were investigated using scanning electron microscopy and transmission electron microscopy. This nanostructure catalyst was effective for the selective oxidation of sulfides and acetylation of alcohols in solvent-free conditions. The easy recyclability of the catalyst and their complete chemoselectivity toward the sulfur group of substrates in the oxidation of sulfides are important “green” attributes of this catalyst.     

Preparation and validation of [67Ga]Ga-phytate kit and Monte Carlo dosimetry: an effort toward developing an impressive lymphoscintigraphy tracer

Journal of Radioanalytical and Nuclear Chemistry - Radiocolloides are essential for the detection of metastatic lymph nodes in breast cancer. In this study [67Ga]Ga-phytate, as an long-lived...     

Synthesis of tetrahydrobenzimidazo[1,2-b]quinazolin-1(2H)-one and tetrahydro-1,2,4-triazolo[5,1-b]quinazolin-8(4H)-one ring systems under solvent-free conditions

Tetraheterocyclic benzimidazo[1,2-a]quinazolin-4(1H)-one and tetrahydro-1,2,4-triazolo[5,1-b]quinazolin-8(4H)-one were synthesized in relatively high yields by the condensation reaction of an aldehyde and a cyclic beta-diketone with 2-aminobenzothiazole, 2-aminobenzimidazole or 3-amino-1,2,4-triazole without using any catalyst under solvent-free conditions.     

Comparison of the Effect of an Organoclay,Triphenylphosphate, and a Mixture of Both on the Degradation and Combustion Behaviour of PC/ABS Blends

Summary: Polycarbonate Acrylonitrile-Butadiene-Styrene blends (PC/ABS) with flame retardants Triphenyl Phosphate (TPP), nanoclay and their mixtures were prepared in a twin- screw extruder. The morphological properties were characterized by X-ray diffractometry (XRD) which showed the intercalated structure of nanoclay in the matrix. Thermal stability of the samples was studied using Thermogravimetric Analysis (TGA), and the degradation kinetic parameters were determined using various methods including Kissinger, Flynn-Wall-Ozawa and Coats-Redfern methods. It was found that the sample containing both TPP and nanoclay has the highest activation energy. The activation energy order of PC/ABS blends with different flame retardant packages, obtained by Kissinger method agrees well with that obtained by Coats-Redfern. Cone calorimetry and limited oxygen index (LOI)/underwriters laboratory 94 (UL94) methods were used to investigate the fire behaviour and flammability of materials. The reduced mass loss rate (MLR), peak heat release rate (PHRR) and enhanced LOI of the composite containing mixture system confirmed a synergistic effect of TPP and nanoclay.     

Thermal decomposition of haemin chloride and related derivatives

Differential scanning calorimetry was used to study the thermal decomposition of haemin chloride and its derivatives protoporphyrin and bilirubin. Under a static air atmosphere, exothermic transitions due to degradation were recorded for the two former compounds, whereas bilirubin exhibited a higher thermal stability. Thermogravimetry indicated that the weight loss process with these compounds under an oxidizing atmosphere of oxygen was different from that under an inert atmosphere of nitrogen. Infrared spectra of these compounds were also recorded and are briefly discussed.