Numerical analysis of the internal flow and the mixing chamber length effects on the liquid film thickness exiting from the effervescent atomizer

Journal of Thermal Analysis and Calorimetry - Two-phase flow was simulated within the effervescent atomizer by the volume of fluid interface tracing model. Different gas-to-liquid mass ratios...     

SYNTHESIS OF DIASTEREOMERIC ETHYL 1-BENZOYL-6-(BROMOMETHYL)-2,2,2,4-TETRAPHENYL-3,7-DIOXA-2λ5-PHOSPHABICYCLO- [3.2.0]HEPT-4-ENE-6-CARBOXYLATE

Stable diastereomeric ethyl 1-benzoyl-6-(bromomethyl)-2,2,2,4-tetra- phenyl-3,7-dioxa-2λ ⁵ -phosphabicyclo[3.2.0]hept-4-ene-6-carboxylate was obtained in 98% yield from the reaction between dibenzoylacetylene as electron-deficient acetylenic compound, and ethyl 3-bromopyruvate in the presence of triphenylphosphine in dry ether.     

Computational explorations to gain insight into the structural features of TNF-α receptor I inhibitors

TNF-α is a crucial cytokine in the process of inflammatory diseases. The adverse effect of TNF-α is mostly mediated by interaction of TNF-α with TNF-α receptor type I (TNFR1); therefore, discovery of molecules which can bind to TNFR1 preventing TNF-α-receptor complex formation would be of great interest. In the current study, using GRID/GOLPE program, a 3D-QSAR study was conducted on a series of synthetic TNFR1 binders, which resulted in a 3D-QSAR model with appropriate power of predictivity in internal (r²?=?0.94 and q²_LOO?=?0.74) and external (r²?=?0.66 and SDEP?=?0.42) validations. The structural features of TNFR1 inhibitors essential for exerting activity were explored by analyzing the contour maps of the 3D-QSAR model showing that steric interactions and hydrogen bonds are responsible for exerting TNFR1 inhibitory activity. To propose potential chemical entities for TNFR1 inhibition, PubChem database was searched and the selected compounds were virtually tested for anti-TNFR1 activity using the generated model, resulting in two potential anti-TNFR1 compounds. Finally, the possible interactions of the compounds with TNFR1 were investigated using docking studies. The findings in the current work can pave the way for designing more potent anti-TNFR1 inhibitors.     

A novel heterogeneous nanocatalyst: 2‐Methoxy‐1‐phenylethanone functionalized MCM‐41 supported Cu(II) complex for C‐S coupling of aryl halides with thiourea

An environmentally friendly copper‐based catalyst supported on 2‐Methoxy‐1‐phenylethanone functionalized MCM‐41 was prepared and characterized by FT‐IR, FE‐SEM, TEM, XRD, EDX, BET and ICP techniques. The catalyst was applied for the C?S cross‐coupling reaction of aryl halides with thiourea. Corresponding products were produced in good yields in aerobic conditions. The catalyst could be recovered and recycled for several times.     

Structure–reactivity studies of chloro and isothiocyanato diorganotin (IV) complexes based on multidentate N‐donor ligands: Synthesis,spectral characterization and crystal structures

The reaction of [SnMe₂Cl₂] with the bidentate ligand 4,7‐phenanthroline (4,7‐phen) resulted in the formation of [SnMe₂Cl₂ (4,7‐phen)]_n ( 1a ) which is probably a polymeric chain in solution. On the other hand, the reaction of [SnEt₂Cl₂] with 4,7‐phen afforded the complex [Sn₂Et₄Cl₄ (κ¹‐N‐4,7‐phen)₂(μ‐κ²‐N,N‐4,7‐phen)] ( 1b ) which dissociates in dimethylsulfoxide solution. The reaction of [SnR₂Cl₂] (R = Me, Et) with 2,2′‐biquinoline (biq) yielded the complexes [SnMe₂Cl₂ (κ²‐N,N‐biq)] ( 2a ) and [SnEt₂Cl₂ (κ¹‐N‐biq)₂] ( 2b ) in the solid state. Moreover, the reaction of [SnR₂Cl₂] (R = Me, Et) with the tridentate ligand 4′‐(2‐furyl)‐2,2′:6′,2″‐terpyridine (ftpy) resulted in the formation of ionic penta‐ and hexa‐coordinated tin complexes [SnMe₂Cl (ftpy)][SnMe₂Cl₃] ( 3a ) and [SnEt₂Cl (ftpy)]Cl ( 3b ). The reaction of [SnMe₂ (NCS)₂] with ftpy afforded the hepta‐coordinated complex [SnMe₂ (NCS)₂(ftpy)] ( 4a ). The products were fully characterized using elemental analysis, and infrared, UV–visible, multinuclear (¹H, ¹³C, ¹¹⁹Sn) NMR, DEPT‐135°, HH‐COSY and HSQC NMR spectroscopies. The crystal structure of complex 3a reveals that it contains the simultaneous presence of penta‐ and hexa‐coordinated tin (IV) atoms. Notably, the crystal structure of complex 4a shows that tin (IV) is hepta‐coordinated in a pentagonal bipyramidal geometry SnC₂N₅ by three nitrogen atoms of ftpy, two nitrogen atoms of NCS^? and two Me groups with trans‐[SnMe₂] configuration. These data indicate the influence of halide or pseudo‐halide group on the coordination number and geometry of tin. Hirshfeld surface analysis and two‐dimensional fingerprint plots were calculated for 3a and 4a which show the π–π interaction between molecules in the solid is relatively weak.     

Experimental determination of acetamiprid pesticide residue in three different types of pistachio by ion mobility spectrometry and using QuEChERS method in the different temperatures and in the presence of ammonia as dopant gas

In this project, Ion Mobility Spectrometer (IMS) instrument in the positive mode and with corona ionization source was utilized to determine the residue of acetamiprid pesticide in three different types of pistachio (Akbari, Fandoghi and Kalachuchi). The QuEChERS method, notable because of easy and quick preparation of sample and using lower amounts of organic solvents with harmful environmental effects and high costs, was used in this study. Many experiments were performed in the different temperatures in order to obtain optimum temperature for cell and injection. Ammonia and acetone were considered as dopant substances and it turned out that the ammonia gas, contrary to acetone, increased significantly the signal intensity and sensitivity and avoided the overlap of desired peaks. The LOD of device for acetamiprid pesticide was estimated to be 0.5 μg g^?1 and the LOQ of instrument was obtained as 1.66 μg g^?1. The calibration curve was in the dynamic range between 0.5–11.5 μg g^?1 and the Correlation Coefficient was 0.998. Also, the ion mobility and the reduced ion mobility were calculated for acetamiprid ion. After analysis of five samples with IMS instrument, the acetamiprid residue was determined and it turned out that it was under allowed limit in all three types of pistachio. In addition, the amount of acetamiprid residue was higher for Akbari type relative to Fandoghi and Kalachuchi ones. The reason for this observation is the higher vulnerability of Akbari trees to insects and pests and this in turn causes more pesticide to be consumed.     

Evaluation of new 99mTc-labeled HYNIC-bombesin analogue for prostate cancer imaging

Journal of Radioanalytical and Nuclear Chemistry - In this study, we introduce a new 99mTc-radiolabeled bombesin derivative for imaging of prostate cancer (PC). We used 6-hydrazinonicotinamide...     

A ternary hybrid system based on combination of mesoporous silica,heteropolyacid and double-layered clay: an efficient catalyst for the synthesis of 2,4-dihydro-3H-pyrazol-3-ones and pyranopyrazoles in aqueous medium: studying the effect of the synthetic procedure on the catalytic activity

Research on Chemical Intermediates - SBA/hydrotalcite/heteropolyacid nanocomposite is synthesized via a novel procedure in which the as-prepared heteropolyacid-loaded SBA-15 was impregnated with...     

Application of a novel nano-immobilization of ionic liquid on an MCM-41 system for trimethylsilylation of alcohols and phenols with hexamethyldisilazane

Research on Chemical Intermediates - 3-[(3-(Trisilyloxy)propyl)chloride]-1-methylimidazolium tribromide ionic liquid supported on MCM-41 [nano-MCM-41@(CH2)3-1-methylimidazole]Br3 as a novel...