In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated and compared with the experimental results. The computed data of the chemical shift are in good agreement with the experimental data. Frontier molecular orbitals (FMOs) such as HOMO orbital, LUMO orbital and energy gap between HOMO and LUMO, molecular electrostatic potential (MEP), electronic properties such as ionization potential (I), electron affinity (A), global hardness, global hardness (η), electronegativity (χ), electronic chemical potential (μ), electrophilicity (ω) and chemical softness (S) of the title compounds were investigated discussed by theoretical calculations. The FMO analysis suggests that charge transfer is taking place within the molecule. Also the electronic structure of the title compound was studied by using Natural Bond Orbital (NBO) analysis in order to understand hyper conjugative interactions and charge delocalization. تفاصيل المقالة

In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values of the title structure are calculated and compared with the experimental results. The calculated results are in good agreement with the experimental data. The theoretical vibrational frequencies values are obtained and compared with the experimental data. The electronic spectra of the title structure in the gas phase were carried out by TDB3LYP/6-31+G* and TDHF/6-31+G* levels of theory. Frontier molecular orbitals (FMOs), the molecular electrostatic potential (MEP), natural charges distribution (NBO charges), electronic properties such as ionization potential (I), electron affinity (A), global hardness (η), electronegativity (χ), electronic chemical potential (μ) and electrophilicity (ω), chemical softness (S=1/η), and NBO analysis were investigated and discussed by theoretical calculations. تفاصيل المقالة

The condensation of benzylamine with glyoxal leads to Hexabenzylhexaazaisowurtzitane (HBIW) in acetonitrile solvent with citric acid as a green catalyst under both conventional stirring and ultrasonic irradiation conditions. The influence of four variables, including the amount of catalyst, solvent, reaction time and ultrasonic power, on the reaction yield was investigated. The results showed that the optimum parameters for synthesis of HBIW were 5% mol with respect to glyoxal for catalyst, acetonitrile-water as solvent, 5 minutes as reaction time and 150 W for ultrasonic power. In general, improvement in rates and yields were observed when the reactions were carried out under sonication in comparison with classic conditions. تفاصيل المقالة

During this study, we report the green synthesis of magnetic copper ferrite nanoparticles using tragacanth gum as a reducing and stabilizing agent by the sol-gel method. The green synthesized CuFe2O4 MNPs are characterized by powder X-ray diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), vibrating sample magnetometer (VSM) and scanning electron microscopy (SEM). The X-raypowderdiffraction (XRD) analysis revealed the formation of Cubic phase ferrite MNPs with average crystallite size of 14 nm. This study has demonstrated that CuFe2O4nanoparticles can act as an efficient catalyst for selective oxidations of alcohols applying oxone (potassium hydrogen monopersulfate) as oxidant in the presence of acetonitrile as solvent at 40 ºC. Primary and secondary alcohols gave the corresponding products in good yields. Furthermore, the catalyst can be simply recovered and reused several times with almost no loss in activity. تفاصيل المقالة

Zinc ferrite (ZnFe2O4) nanoparticles were synthesized via the auto-combustion assisted sol-gel method of Zn2+ and Fe3+ ions (molar ratio 1:2) in ammonia solution. The prepared nanomagnetic catalyst was characterized by IR, XRD, SEM and ICP. The diameter of the ZnFe2O4 MNPs (63.7 nm) was determined by Debye-Scherre equation via their XRD pattern. Nanomagnetic ZnFe2O4 efficiently catalyzes oxidation of alcohols and gave the corresponding carbonyl-containing products in good yields. The reactions were carried out in an aqueous medium at r.t in the presence of oxone (potassium hydrogen monopersulfate) as an oxidant. In addition, the catalysts could be reused up to 5 runs without significant loss of activities. تفاصيل المقالة

Ni0.5Cu0.5Fe2O4 magnetic nanoparticles using Arabic gel (AG) as a reducing and stabilizing agent was prepared by the sol-method. The catalyst identification was performed using Fourier transform infrared spectroscopy (FT-IR), powder X-ray diffraction (PXRD), scanning electron microscopy (SEM), and vibrating sample magnetometer (VSM). The magnetic analysis showed that the Ni0.5Cu0.5Fe2O4 had a ferromagnetic behavior with a saturation magnetization of 31.22 emu/g at room temperature. Then, Ni0.5Cu0.5Fe2O4 magnetic nanoparticles were applied as a green, convenient, effective and reusable catalyst for the one-pot three-component synthesis of tetrahydrobenzo[b]pyrans in good to excellent yields. It should be noted, the nanocatalyst is separated by a magnet was used several times and it was as efficient as ever. تفاصيل المقالة

One of the foremost inescapable impediments that industrial sectors face is to remove organic pollutants, which affected nature and threatened the existence of species per se. Nanoscale magnetic ferrites are considerable materials for removing the majority of organic dyes due to their unique properties and high potential photocatalytic activity. Their photocatalytic performance in semiconductor nanocrystals has also received many enthusiasts over the last couple of years. Changing nanoferrites’ architectural building blocks and increasing their bandgap energy may improve their photocatalytic peculiarities. In the present investigation, we have studied nanoscale magnetic ferrites with Co0.4Mg0.4Cu0.2Fe1.9Cr0.1O4, (CMCFO-Crx, x= 0.1) formula. CMCFO-Crx has synthesized via sol- gel approach. The synthesized nanoparticles were characterized by XRD, SEM, UV-vis analysis, and magnetic measurement, revealing the cubic spinel structure with space group Fd-3m (N° 277), average size between 20 and 60 nm, higher bandgap energy and saturation magnetization (446 emu/g) in the presence of transition metals. The results demonstrated in CMCFO-Crx (x=0.1) compound, the Curie temperature decreases to 446 K by the substitution of Fe3+ by Cr3+ ions. The synthesized powder nanoferrites efficiently degraded the Congo Red (CR) dye (84 %) under UV irradiation, for which the most probable degradation pathway is proposed. The recyclability test exhibited the nanoscale magnetic ferrites catalysts are sensibly efficient, stable, and facile recoverable by an external magnet. Thus, the CMCFO-Crx compounds can be an applicable catalyst in wastewater treatment. تفاصيل المقالة

استفاده از کاتالیست‎های مغناطیسی و قابل بازیافت برای تشکیل انتخابی پیوند کربن-کربن می تواند در طراحی فرایندهای شیمیایی ایمن‎تر و "سبزتر" کمک کند. در این کار، تهیه کمپلکس نیکل (II) و نشاندن آن بر بستر نانوذره های مغناطیسی (Fe3O4@PCA-Pic/NiII) به‎عنوان یک کاتالیست نیم‎ناهمگن جدید و ارزیابی فعالیت کاتالیستی آن در واکنش هنری (نیتروآلدول) بین نیترواتان و انواع آلدهیدها در محیط آبی گزارش شده است. ساختار کاتالیست تهیه‎شده با روش های متفاوت میکروسکوپی و طیف سنجی مانندFT-IR ، UV-Vis ، TGA ، SEM ، TEM ، ICP ، XRD ، XPS و VSM تعیین شد. کاتالیست Fe3O4@PCA-Pic/NiII تهیه شده، عملکرد کاتالیستی عالی و ناقرینه‎پارگزینی بسیار خوبی را در واکنش نیتروآلدول نشان داد. از دیگر مزایای قابل‎توجه این کار، می توان به پایداری بالا و قابلیت استفاده دوباره از کاتالیست، شرایط واکنش سبز، سادگی جداسازی فراورده ها و ارزان‎بودن اشاره کرد. همچنین، این کاتالیست با یک میدان مغناطیسی خارجی قابل‎بازیافت است و تا ده بار می تواند بدون کاهش محسوس در فعالیت کاتالیستی در واکنش های بعدی مورد استفاده قرار گیرد. تفاصيل المقالة