In this study, syntheses of [2-amino-3-(ethoxycarbonyl)-1,4-dihydro-1-phenyl-4-pyridinyl]ferrocene derivatives from reaction of ferrocenecarboxaldehyde, ethyl cyanoacetate, aniline, and acetylenic esters in the presence of piperidine were reported in good yields. The reaction proceeded smoothly and cleanly under mild reaction conditions and no side reactions were observed. The...
Manganese is a rather abundant element on earth and alloys based on it may be unexpensive. Alloyed with chromium for corrosion resistance and with carbon and a strong carbide-former element Mn can be the base of new metallic materials with interesting properties. In this work it is aimed to try elaborating Mn-based alloys by foundry and, in case of successful results, to explore...
Among a wide range of pollutants, organic pollutants have given rise to major environmental concerns. Various methods have been considered to mitigate the damage, including catalytic reduction to less hazardous compounds. Catalysts that benefit from high surface area and suitable surface sites for various steps of the catalytic reaction have shown outstanding results in...
The new complex of [H2en][Cu(pydc)2].2H2O (1) (where H2en and pydc are ethylenediammonium and 2,6-pyridinedicarboxylate, respectively) was synthesized by the reaction of a mixture of ethylenediamine (en) and 2,6-pyridinedicarboxylic acid (H2pydc) in a mixture of CH3OH/H2O as solvent. This complex was fully characterized by elemental analysis, IR, UV–Vis spectroscopy as well as...
In this research, IR and frontier molecular orbital (FMO) computations were employed for investigating the performance of B12N12 as a novel recognition element for fabrication of quetiapine thermal and electrochemical sensors. All of the computations were done by density functional theory method in the B3LYP/6-31G(d) level of theory and in the aqueous phase. The obtained enthalpy...
A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity. It is a vasoconstrictor with a rapid action in reducing swelling when applied to mucous membrane. It acts on alpha-receptors in the arterioles of the conjunctiva to produce constriction, resulting in decreased...
In this study 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) interaction with carbon nanocone(NC) and nanocone Sheet (NCS) was evaluated by density functional theory. The calculated thermodynamic parameters including Gibbs free energy changes and Enthalpy alterations showed the interaction of TATB with the both nanostructures are exothermic, spontaneous, experimentally possible and...
This work describes the synthesis of a novel magnetic graphene oxide composite for removal of Cr(VI) ions. The synthesized nanosorbent were characterized with various techniques such as FT-IR, X-ray diffraction (XRD), scanning electron microscopy (SEM), elemental analysis and vibrating sample magnetometry (VSM). This material is illustrated to represent a viable sorbent for the...
Oxazine derivatives are significant class of heterocycle compounds, which has involved much synthetic attention due to their extensive variety of pharmacological activities. Oxazine is a heterocyclic compound can be formally derived from benzene, and its reduction products, by suitable substitution of carbon (and hydrogen) atoms by nitrogen and oxygen. In the last few years...
In this study, the level of selected organophosphorus and organochlorine pesticide residues from water samples of Gilgle Gibe (I) hydroelectric dam reservoir and its potential tributaries, Jimma zone, Ethiopia, was determined by gas chromatography-electron capture detector (GC-ECD). Low density based dispersive liquid-liquid microextraction (LD-DLLME) using toluene (as extractant...
The complexation reaction between salen (Bis(salicylidene)ethylenediamine) and Cu(II) cations in methanol (MeOH), 2-propanol (2-PrOH), acetonitrile (AN), tetrahydrofuran (THF), and chloroform (CHCl3) as nonaqueous solvents at 25º C has been investigated. The stoichiometry and formation constants of complexes have been determined spectrophotometrically and conductometrically by...
Abstract In this paper, Qeera wastewater containing stream, found in Bakkee-Jamaa district of Nekemte town, was assessed for selected metals and physico-chemical properties. The metals were determined by flame atomic absorption spectrophotometry (FAAS). Additional water samples collected from Dangi spring water, which is found about 10 km far away from the town, and Chalalaqi...
In this work, by using density functional theory, the adsorption of Nitramide (NH2NO2) molecule on the surface of pristine, B, As and B&As doped (4,4) armchair aluminum nitride nanotube (AlNNTs) is investigated. From optimized structures the adsorption energy, deformation energy, natural bond orbital (NBO), atom in molecule (AIM), quantum parameters, reduced density gradient (RDG...
In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied...
The perceived risk is assessed in order to conduct subjective evaluation of individual or community of probability of occurrence of accidents, crashes, and way of exposure to the related consequences. Although such estimation may not comply with what it occurs in real situation since this part is totally related to psychological aspect and at the same time it should be...
The oil industry needs solid and reliable materials in almost all processes. By making nano-scale materials, lighter, more robust, and more robust equipment than today's products can be produced. Nanotechnology in the field of oil industry and its related industries, in addition to reducing the environmental hazards of this sector and the possibility of saving from harvesting of...
The present research article relates to the discovery of the novel drugs based on Zonisamide to treatment of autism disease. In first step, the electronic properties, reactivity and stability of the said compound are discussed. To attain these properties, the said molecular structure is optimized using B3LYP/6-311++G(d,p) level of theory at room temperature. The frontier...
In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their complexes were optimized geometrically. Afterwards, IR and FMO computations were done on them. The obtained thermodynamic parameters showed the interaction of carbon...
The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear...
The objective of this research was the economic analysis of two different methods for the clarification of sugarcane juice. The first method was the method of using 700 ppm of CaO (final pH=7.9) and 1 ppm of Separan flocculant which previouly was being used. The other method was using 500 ppm of CaO (final pH=7.4) and 3 ppm of Separan flocculant. This study was carried out on an...
Vanadium oxide nanotubes belong to inorganic nanotubes. One inorganic nanotubes (WS2) synthesized in 1992.Vanadium oxide nanotubes discovared by spahr in 1998.Vanadium oxide nanotubes are used in chemical, bio, electronics and catalysts industry. Many applications of these nanotubes have not yet been discovered. Especially when these nanotubes are doped with different elements...
In this study a cloud-point extraction process using non-ionic surfactant Triton X-114 for extraction of mercury (II) from aqueous solutions was developed. The method is based on the complex formation of Hg (II) with benzyl (pyridin-2-yl) methylcarbamodithioate at pH 5.5. After preconcentration and dilution of the surfactant-rich phase, the enriched analyte was determined by...
Thiouracilis a historically relevant anti-thyroid preparation. Because of its structure you can find it in various chemical reactions differently. In this study, the reaction of Thiouracil with Chloroacetic acid and the formation of their additive products has been investigated. This reaction is aconcerted process, and it has not been determined yet by exhaustive mechanisms. From...
In this study, paraphenylenediamine was first bonded to the fullerene and was optimized geometrically by Using the quantum chemistry methods. paraphenylenediamine was examined in the isolated state and in the fullerene-bonded state via carbon atoms. In the theoretical research, the simulation was done by the Gauss View software. Then, the bonding orbital calculation was done by...
In this research, a coated graphite electrode was constructed for determination of Mg2+ in pharmaceutical supplements. The designed sensor demonstrates an ideal Nernstian slope (30.1 mV. Decade-1) over a wide concentration range (1×10-6- 1×10-1 Mol L-1). The selectivity of the sensor was evaluated over 16 different cations by matched potential method and no serious interference...