Molecular Structure of (1-Benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)(4-bromophenyl) methanone: A Combined Experimental and Theoretical Study

One-pot three component reaction was used to synthesize 1,4,5-trisubstituted 1,2,3-triazole(A) from the corresponding acid chloride, benzyl azide and 1-copper(I) phenylethyne. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the orthorhombic space group Pbca, a = 14.9815(14), b = 9.6496(10), c = 25.528(2) A, Z = 8. Furthermore, crystal packing demonstrated a molecular wall-like structure based on supramolecular chains of A, stabilized by CH···O, CH···Br, N···C and CH···π interactions. Molecular geometry in the ground state has been determined by density functional theory(DFT) by B3LYP/6-311G* basis set and compared with the experimental data. The computed vibrational frequencies are compared with the experimental FT-IR data and frontier molecular orbital analyses were performed at the same level of theory. Theoretical parameters are in good agreement with the corresponding X-ray diffraction values.     

Synthesis,characterization, thermal,electrochemical, and DFT studies of mononuclear cyclopalladated complexes containing bidentate phosphine ligands and their biological evaluation as antioxidant and antibacterial agents

The non-symmetric phosphorus ylides and their Pd(II) complexes have been synthesized as potential antioxidant and antibacterial compounds and their structures were elucidated using a variety of physicochemical techniques. The reaction of 1 equiv non-symmetric phosphorus ylides, Ph₂PCH₂PPh₂C(H)C(O)PhX (X = Br (Y¹), Cl (Y²), NO₂ (Y³), OCH₃ (Y⁴)) with [Pd(dppe)Cl₂] (M¹), followed by treatment with 2 equiv AgOTf led to monomeric chelate complexes, [(dppe)Pd(Ph₂PCH₂PPh₂C(H)C(O)PhX)] (OSO₂CF₃)₂ (X = Br (C¹), Cl (C²), NO₂ (C³), OCH₃ (C⁴)), which contain a five-membered P,P chelate ring in one side and a five-membered P,C chelate ring in the other side. Palladium ion complexes were synthesized and investigated by cyclic voltammetry, FT-IR, UV–visible, multinuclear (¹H, ³¹P and ¹⁹F) NMR, thermal analysis and ESI-mass spectroscopic studies. Some complexes and ligands have been studied by powder XRD and single crystal X-ray diffraction techniques. FT-IR and ³¹P NMR studies revealed that the ylides Y are coordinated to the metal ions via the terminal phosphorus (P_c) of the ylides and methene group (CH). The proposed coordination geometry around the Pd atom in these complexes is defined as slightly distorted square planar by UV-Visible and DFT studies. Thermal stability of all complexes was also shown by TG/DTG methods. Furthermore, the electrochemical behavior of the complexes was investigated by cyclic voltammetry. The results indicate that all complexes are successfully synthesized from the initial ligands. All complexes were analyzed for their antioxidant properties by DPPH free radical scavenging assay. In addition, the antibacterial effects of the hexane-solved complexes were investigated by disc diffusion method against four Gram positive and negative bacteria. All complexes represented antibacterial activity against bacteria tested especially on Gram positive ones. A theoretical study on the structure, ¹H and ³¹P NMR chemical shifts and the interaction energy between the Pd²⁺ ion and ligands dppe and ylide Y is also reported.     

Selective synthesis of N-substituted pyrrolo[1,2-a]pyrazin-1(2H)-one derivatives via alkyne cyclization

A novel and efficient synthesis of N-substituted pyrrolo-pyrazinone derivatives has been developed. A trichloroacetyl group connected to the pyrrole ring was converted into the desired carboxamide derivatives. Promoted by NaH, the pyrrole carboxamide derivatives underwent a tandem reaction with propargyl bromide to afford pyrrolo-pyrazinones with high efficiency under very mild conditions. The mechanism for the formation of the products is discussed and supported by DFT calculations.     

Transport studies at the Mott transition of the two-dimensional organic metal κ-(BEDT-TTF)2Cu[N(CN)2]BrxCl1-x

The two-dimensional organic conductor κ-(BEDT-TTF)₂Cu[N(CN)₂]Br _x Cl_{1- x} undergoes a transition from an insulator to a superconductor upon substituting Cl by Br. We have performed in- and out-of-plane electric-transport measurements on the alloyed series with x = 20%, 40%, 70%, 80%, 85%, and 90% as a function of temperature in order to explore the bandwidth-controlled phase transition between the Mott insulator and the Fermi-liquid. All crystals exhibit a similar semiconducting behavior of ρ(T) from room temperature down to 100 K. Below approximately 50 K, a metal-to-insulator transition is found for compounds with x < 70%. Out of this Mott insulating state, magnetic order develops below T _N ≈ 25 K. The Br-rich samples cross a bad-metal regime before they become coherent metals and eventually superconducting at T _c ≈ 12 K. For these systems the resistivity at T _c ≤ T ≤ T ₀ reveals a ρ(T) ∝ T ² dependence associated with a strongly correlated Fermi-liquid, limited by some characteristic temperature T ₀. The conclusions are corroborated by data from microwave, magnetic and optical experiments.     

A greedy algorithm for partition of unity collocation method in pricing American options

A greedy algorithm in combination with radial basis functions partition of unity collocation (GRBF‐PUC) scheme is used as a locally meshless method for American option pricing. The radial basis function partition of unity method (RBF‐PUM) is a localization technique. Because of having interpolation matrices with large condition numbers, global approximants and some local ones suffer from instability. To overcome this, a greedy algorithm is added to RBF‐PUM. The greedy algorithm furnishes a subset of best nodes among the points X. Such nodes are then used as points of trial in a locally supported RBF approximant for each partition. Using of greedy selected points leads to decreasing the condition number of interpolation matrices and reducing the burdensome in pricing American options.     

The characteristics of proton and induced neutron-emulsion high energy interactions

We used the technique of the separation of Coulomb and diffraction dissociation of incident heavy ion to select the events due to induced neutron from ¹⁶O leaving sub-oxygen nucleus to break-up. The characteristics of these events of neutron emulsion collisions are displayed and compared with that obtained from incident proton at the same energy.

The studied interactions are classified according to the type of target nucleus (H, CNO and AgBr) by using the method of separation. Cascade-evaporation model (CEM) calculations are taken into account and compared with that obtained from the interactions of induced neutron from ¹⁶O (4.5 A GeV/c) with emulsion nuclei and with the results of incident proton at the same target and energy. CEM can describe the distributions of proton and neutron interactions. It is conjuctured that it may be possible to develop a similar theoretical model based on the modern methods of nonlinear dynamics, neural network and complexity [Randomness and Undecidability in Physics, World Scientific, Singapore, 1993].     

Multifunctional Magnetic Nanomedicine Drug Delivery and Imaging-Based Diagnostic Systems

Magnetically guided drug transportation is a technique in which magnetic pharmaceutical transporters in organisms are controlled by applied magnetic forces to deliver drugs to the desired location. Different magnetic drug delivery systems (MDDSs) are developed to treat a variety of illnesses, particularly cancer and neurological disorders. However, a unique magnetic setup is required in each application for an effective magnetically guided drug aiming to direct the drug-carrying nanocarriers to the intended area. The current and future perspectives of MDDS are investigated in this study by considering their biological functions, deliverable efficiency, complexity, and the nature of the externally applied magnetic field. Despite the fact that MDDSs have low cytotoxicity, regulated magneto reactivity, extended circulation lifespan, and high surface stability, very few clinical studies have been conducted to date in order to achieve optimized therapeutic efficacy before entering the market. In recent studies, the development of novel magnetic medication transporting carriers is preferred over direct magnetic medication administration. Better functional magnetic targeting technologies are required for such breakthroughs to enter clinical trials. Because MDDSs are unlikely to work in all clinical situations, more focused research is needed to replace or improve the strategy for treating multiple illnesses.     

Computational analysis of non-isothermal temperature distribution on natural convection in nanofluid filled enclosures

In this study, the problem of steady state natural convection in an enclosure filled with a nanofluid has been analyzed numerically by using heating and cooling by sinusoidal temperature profiles on one side. The governing partial differential equations, in terms of the dimensionless stream function–vorticity and temperature, are solved numerically using the finite volume method for various inclination angles 0^°≤?≤90^°$0^{°}\le ?\le 90^{°}$, different types of nanoparticles (TiO₂ and Al₂O₃) and fractions of nanoparticles 0≤φ≤0.1$0\le \phi \le 0.1$, whereas the range of the Rayleigh number Ra is 10³–10⁵. It is found that the addition of nanoparticles into water affects the fluid flow and temperature distribution especially for higher Rayleigh numbers. An enhancement in heat transfer rate was registered for the whole range of Rayleigh numbers. However, low Rayleigh numbers show more enhancement compared to high Rayleigh numbers.     

Lower limits of detection in speciation analysis by coupling high-performance liquid chromatography and chemical-vapor generation

Speciation studies are much more important than total element determination because toxicity of many elements depends on their chemical forms. Nobody can claim that a foodstuff is very dangerous to eat by determining total arsenic due to the possibility that the arsenic could be present in non-toxic forms. Hence, speciation studies are crucial in any matrix relevant to human beings.Trace-element speciation requires sufficiently sensitive procedures to monitor each species at trace levels. One way to increase the sensitivity for elements forming volatile species is coupling high-performance liquid chromatography (HPLC) with chemical-vapor generation (CVG). This review aims to highlight not only development of HPLC-CVG techniques for ultratrace-elemental speciation in a variety of matrices but also their application. In addition, we discuss the advantages and the disadvantages of these techniques.     

Effect of gamma irradiation on linear low density polyethylene/magnesium hydroxide/sepiolite composite

Radiation crosslinking is generally used to improve the thermo-mechanical properties of the composites. A study has been carried out to investigate the effect of gamma radiation on the thermo-mechanical properties of linear low density polyethylene containing magnesium hydroxide (MH) and sepiolite (SP) as non-halogenated flame retardant additives. The developed composites are irradiated at different doses upto maximum of 150 kGy. Infrared spectra of the irradiated composites reveal the reduction in the intensity of O-H band with increase in the absorbed doses, thus indicates a distinct structural change in MH at higher doses. The thermogravimetric analysis results of unirradiated and composites irradiated at low doses (≤75 kGy) show two steps weight loss, which is changed to single step at higher doses with lower thermal stability. The melting temperature (T_m) and crystallization temperature (T_c) of irradiated composites are lowered with irradiation whereas Vicat softening temperature (VST) is increased. The increasing trend in gel content with increase in the absorbed dose confirms the presence of crosslinked network. The mechanical properties, results show significant improvement in the modulus of irradiated composites. The results also confirm that MH gradually loses its OH functionality with irradiation.