Evaluation of phosphate insecticides and common herbicides: monitoring and risk assessment in water treatment plant, distribution networks, and underground water wells.

Despite the negative effects that the use of pesticides (such as herbicides and insecticides) have on human health and water resources, a significant portion of the world's agricultural production depends on them. The purpose of this study was to determine selected residual concentrations of pesticides (diazinon, ethion, malathion, alachlor, methyl-parathion, trifluralin, atrazine, chlorpyrifos, and azinphos-methyl) in samples from Shiraz potable water sources. For this purpose, water treatment plant, groundwater wells, treated surface water, and a mixture of groundwater and treated surface water were taken.

FeO@void@C-Schiff-base/Pd yolk-shell nanostructures as an effective and reusable nanocatalyst for Suzuki coupling reaction.

This article describes the synthesis of a novel Yolk-Shell structured Magnetic Yolk-Shell Nanomaterials Modified by Functionalized Carbon Shell with Schiff/Palladium Bases (FeO@void@C-Schiff-base/Pd). The designed FeO@void@C-Schiff-base/Pd catalyst was characterized using several techniques such as Fourier transform infrared spectroscopy (FTIR), vibrating sample magnetometry (VSM), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), thermal gravimetric analysis (TGA), powder X-ray diffraction (PXRD) and Inductively coupled plasma (ICP). The FeO@void@C-Schiff-base/Pd was used as powerful catalyst for preparation Suzuki reaction in short reaction times and high yield in HO at 60 °C and presence of potassium carbonate base.

FeO@C@MCM41-guanidine core-shell nanostructures as a powerful and recyclable nanocatalyst with high performance for synthesis of Knoevenagel reaction.

In this study, preparation, characterization and catalytic application of a novel core-shell structured magnetic with carbon and mesoporous silica shells supported guanidine (FeO@C@MCM41-guanidine) are developed. The FeO@C@MCM41-guanidine was prepared via surfactant directed hydrolysis and condensation of tetraethyl orthosilicate around FeO@C NPs followed by treatment with guanidinium chloride. This nanocomposite was characterized by using Fourier transform infrared spectroscopy, vibrating sample magnetometry, scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy, thermal gravimetric analysis, wide-angle X-ray diffraction and low-angle X-ray diffraction techniques.

synthesis of SOH supported FeO@resorcinol-formaldehyde resin core/shell and its catalytic evaluation towards the synthesis of hexahydroquinoline derivatives in green conditions.

A novel spherically shaped core@double-shell acidic nanocatalyst (FeO@SiO@RF-SOH) [RF: resorcinol-formaldehyde resin] was prepared and completely characterized using X-ray diffraction, Fourier transform infrared spectroscopy, vibrating sample magnetometry, energy dispersive X-ray spectroscopy, thermogravimetric analysis, transmission electron microscopy and field-emission scanning electron microscopy. The concentration of H loaded on the FeO@SiO@RF was reported to be 1.3 mmol g.

A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells.

A density functional theory (DFT) method (periodic DMol(3)) with full geometry optimization was used to study the adsorption of tautomeric forms of tetrazole on anatase TiO2 (101), (100), and (001) surfaces. It was found that the adsorption of tetrazole on the TiO2 surfaces does not proceed via a dissociative process, and negative shifts in the Fermi level of TiO2 were noted upon N-containing heterocycle adsorption. The configuration of the tetrazole during adsorption and the corresponding adsorption energies on different surfaces and sites were estimated.

MP2, DFT and ab initio calculations on thioxanthone.

Density functional theory (DFT), HF and MP2 calculations have been carried out to investigate thioxanthone molecule using the standard 6-31+G(d,p) basis set. The results of MP2 calculations show a butterfly structure for thioxanthone. The calculated results show that the predicted geometry can well reproduce the structural parameters.