A novel hybrid material, (CeIII‐MoVI)Ox/aniline, with rod‐like morphology is synthesized through a wet chemical method using Mo3O10(C6H5NH3)2.2H2O nanowires as precursor. The synthesized materials are characterized by XRD, XPS, SEM, TEM, FTIR, Raman, UV–Vis, TGA, and elemental analysis. Also, their catalytic activities as a hybrid catalyst are tested in the selective oxidation of sulfides using hydrogen peroxide as a green oxidant. The proposed novel hybrid catalyst shows an excellent performance under green conditions at mild temperature. Furthermore, the scalability of the oxidation reaction is shown by making multi‐gram quantities at optimized conditions. 相似文献
Here, physical chemistry properties of the inclusion complexes of some alkaloids and cyclopentano-cucurbit[8, 10]urils (Cy-CB[8, 10]) were investigated via molecular dynamic (MD) simulations and density functional theory (DFT) calculations. The possibility of the heterojunction formation between cyclopentano-cucurbit[8, 10]urils and graphene oxide was investigated via MD simulation. Based on the results, an effective role of graphene oxide on the encapsulation complex formation, especially in the presence of codeine and morphine was confirmed. DFT (M06-2X) and DFT-D3 (M06-2X-D3) functionals were applied for geometry optimization of the complexes. To have an insight into the atomic level, different analyses, such as natural bond orbital and quantum theory of atoms in molecule analyses were applied and discussed. DFT results confirm that Cy-CB[8] makes a stronger interaction with alkaloids in comparison with Cy-CB[10]. Thermodynamic studies show that the complexation process of codeine inside Cy-CB[n] is more favorable than other complexes. Moreover, energy analysis showed that the van der Walls part plays an important role in alkaloid stabilization inside the Cy-CB[n] cavity. 相似文献
Functionalized spiroindolo[2,1‐b]quinazolines are obtained from the reaction between tryptanthrin‐malononitrile adducts and Huisgen zwitterionic intermediates, generated by addition reaction of aromatic N‐heterocycles with acetylenic esters. The reaction is diastereoselective leading to the formation of a single diastereoisomer. The structure of a typical product established by X‐ray crystallography. 相似文献
This study was conducted to evaluate the co-culture ability of two yeast (Sarocladium sp. and Cryptococcus sp.) isolates as compared to their individual cultures in surfactant production and oil degradation. The results showed that individual culture of each strain was capable of producing surfactant, degrading oil, and pyrene; also, a synergistic effect was observed when a co-culture was applied. Oil removal and biomass production were 28 and 35% higher in the co-culture than in individual cultures, respectively. To investigate the synergistic effects of mix culture on oil degradation, the surface tension, emulsification activity (EA), and cell surface hydrophobicity of individual and co-culture were studied. A comparison between the produced biosurfactant and chemical surfactants showed that individual culture of each yeast strain could reduce the surface tension like SDS and about 10% better than Tween 80. The results showed that the microbial consortium could reduce the surface tension more, by 10 and 20%, than SDS and Tween 80, respectively. Both individual cultures of Sarocladium sp. and Cryptococcus sp. showed good emulsification activity (0.329 and 0.412, respectively) when compared with a non-inoculated medium. Emulsification activity measurement for the two yeast mix cultures showed an excellent 33 and 67% increase as compared to the individual culture of Sarocladium sp. and Cryptococcus sp., respectively. The cell surface hydrophobicity of Sarocladium sp. and Cryptococcus sp. increased (38 and 85%) when the cells were treated with pyrene as a hydrophobic substrate for four generations. Finally, a 40% increase for pyrene degradation was measured in a co-culture of the two yeast mix culture. According to the results of the present study, the co-culture system exhibited better performance and this study will enhance the understanding of the synergistic effects of yeast co-culture on oil degradation.
In this paper, a high‐sensitivity electrochemical sensor based on platinum (Pt) doped nickel oxide (NiO) nanoparticles and multi‐walled carbon nanotubes (MWCNTs) modified glassy carbon electrode (Pt?NiO/MWCNTs/GCE) has been developed to determine piroxicam (PIR) and amlodipine (AML) simultaneously. The electrochemical behavior of PIR and AML at the proposed sensor has been investigated by cyclic voltammetry (CV), differential pulse voltammetry (DPV) and chronoamperometry (CA) methods. Pt doped NiO nanoparticles were synthesized by the sol‐gel procedure and were investigated using X‐ray diffraction (XRD), energy dispersive X‐ray spectroscopy (EDX) and field emission scanning electron microscopy (FESEM) techniques. DPV responses of PIR and AML increased linearly with their concentration in wide linear dynamic ranges of 0.6–320.0 μM and 1.0–250.0 μM, respectively. The limits of detection were 0.061 μM for PIR and 0.092 μM for AML. The excellent analytical figure of merits of the proposed modified electrode leads to application of it promising electrochemical sensor to determine PIR and AML in human serum and urine with satisfactory results. 相似文献
In this study, three-component reaction of some primary and secondary amines with carbon disulfide in the presence of electron-deficient derivatives of chloropyridine or chlorobenzene in the CH3CN as a solvent is reported. The reaction of primary amines with carbon disulfide and electron-deficient compounds of chloropyridine or chlorobenzene after 6–8 h afforded the three-component addition product. The reaction of secondary amines with carbon disulfide and electron-deficient compounds of chloropyridine or chlorobenzene after 3–4 h afforded the two-component addition product. The product(s) of reactions were purified by recrystallization or column chromatography and their structures were identified by spectroscopy techniques such as 1H-NMR, 13C-NMR, IR, UV and elemental analysis. The reactions were carried out under mild conditions and without using a catalyst. 相似文献
In the present study, structures and electronic properties of inclusion complexes of TMeQ[6] with PZ+ and CHCl3 were investigated, using the density functional theory calculations and molecular dynamic (MD) simulations. Theoretical results at the M05-2X-D3/6-31G(d) level clearly confirm that the inclusion complex formation is energetically feasible, and PZ+@TMeQ[6] formation is more favorable than CHCl3@TMeQ[6]. Natural bond orbital and quantum theory of atoms in molecules analyses were applied to investigate the electron transfer and topological properties of the interactions of TMeQ[6] and guest compounds. Non-covalence nature, van der Waals, of the host–guest interactions was confirmed by non-covalent interactions–reduced density gradient method. Finally, the effect of solvent was taken into account by using the MD simulations. According to H-bond analysis in the MD simulations, the importance of hydrogen bonding interactions was confirmed only in PZ+@TMeQ[6] complex, the studied inclusion complexes are more stable in chloroform, because of a high value of van der Waals interactions. This study show that TMeQ[6] as a good candidate for sensing.
Graphical Abstract
A joint MD/QM study confirms the side chain effect of PZ+ on the response ability improvement of TMeQ[6].