2‐hydroxyethylammonium formate ionic liquid grafted magnetic nanoparticle as a novel heterogeneous catalyst for the synthesis of substituted imidazoles

Catalytic one‐pot condensation of benzil, aldehyde and ammonium acetate have been successfully carried out using 2‐hydroxyethylammonium formate (HEAF) grafted on a magnetic nanoparticles as a new heterogeneous catalyst. The as‐prepared catalyst was characterized by FT‐IR, TEM, FESEM, VSM, TGA and XRD. This catalyst indicated significant advantages, such as excellent yields, shorter reaction time, reusability of the catalyst and easy workup process.     

The use of Sinc‐collocation method for solving Falkner–Skan boundary‐layer equation

The MHD Falkner–Skan equation arises in the study of laminar boundary layers exhibiting similarity on the semi‐infinite domain. The proposed approach is equipped by the orthogonal Sinc functions that have perfect properties. This method solves the problem on the semi‐infinite domain without truncating it to a finite domain and transforming domain of the problem to a finite domain. In addition, the governing partial differential equations are transformed into a system of ordinary differential equations using similarity variables, and then they are solved numerically by the Sinc‐collocation method. It is shown that the Sinc‐collocation method converges to the solution at an exponential rate. Copyright © 2010 John Wiley & Sons, Ltd.     

A new approach in modeling of constant temperature boundary condition in thermal lattice‐Boltzmann method

The lattice‐Boltzmann method is being applied to a diversity of fluid flow and heat transfer problems nowadays. Because of its microscale nature, strict attention should be paid when introducing macroscopic inputs to the model. One of the challenging issues dealing with macroscale and microscale treatment is the implementation of boundary conditions. In this regard constant‐temperature boundaries are frequently used in energy transfer problems. Such boundaries are simply modeled in Navier–Stokes based solvers, but they are not so harnessed in lattice‐Boltzmann models. One of the problems is that the calculated tangential heat flux is not zero along such boundaries in most of the previous models. In the present paper, a model has been developed, which has the capability of controlling tangential heat flux along the constant‐temperature boundaries. It aims to set the heat flux nearly zero along the boundary in midplane grid schemes. Copyright © 2012 John Wiley & Sons, Ltd.     

Temperature tunable random laser using superconducting materials

We propose that spectral intensity of superconductor based random lasers can be made tunable by changing temperature. The two fluid model and wavelength dependent dispersion formula have been employed to describe the optical response of the superconducting materials. Random laser characteristics have been calculated using the one dimensional FDTD method. Our simulation results reveal that the emission spectrum can be manipulated through the ambient temperature of the system. It is observed that transition from metal phase to pure superconducting phase leads to the enhancement of the laser emission. Furthermore, spatial distribution of the fields in one dimensional disordered media is very sensitive to the system temperature.     

A theoretical evidence for cooperativity effects in fluorine-centered halogen bonds: linear (FCN)2–7 and (FNC)2–7 clusters

A theoretical investigation was performed to study cooperative effects in fluorine-centered halogen bond interactions. We investigated geometry, strength, and origin of the interactions in linear (FCN)_2–7 and (FNC)_2–7 clusters by means of MP2 and CCSD(T) methods. Our results strongly suggest that cooperative effects induced by fluorine-centered halogen bonds are significant in both linear FCN and FNC clusters. CCSD(T)/6-311++G** calculations reveal that for (FCN)_2–7 clusters, the average halogen-bonding energy per monomer increases from ?0.76 kcal/mol in dimer to ?0.92 kcal/mol in heptamer. The results of electron density analysis suggest that the capacity of the linear FCN and FNC clusters to concentrate electrons at the F···N and F···C BCPs enhance considerably with cluster size. The results also indicate that the magnitude of cooperative effects is more important for FCN than for FNC clusters. According to energy decomposition analysis, attractive electrostatic and dispersion components make the major contribution to the F···N and F···C halogen bond interactions. An acceptable correlation is found between different energy terms and total interaction energies, revealing the main role of these interactions for stability of linear (FCN) _n and (FNC) _n clusters.     

Synthesis,spectral, DFT calculations and antibacterial studies of Fe(III) complexes of new fluorescent Schiff bases derived from imidazo[4',5':3,4]benzo[1,2‐c]isoxazole

New fluorescent heterocyclic ligands were synthesized by the reaction of 8‐(4‐chlorophenyl)‐3‐alkyl‐3H‐imidazo[4',5':3,4]benzo [1,2‐c]isoxazol‐5‐amine with p‐hydroxybenzaldehyde and p‐chlorobenzaldehyde in good yields. The coordination ability of the ligands with Fe³⁺ ion was examined in an aqueous metanolic solution. Schiff base ligands and their metal complexes were characterized by elemental analyses, IR, UV–vis, mass, and NMR spectra. The optical properties of the compounds were investigated and the results showed that the fluorescence of all compounds is intense and their obtained emission quantum yields are around 0.15 – 0.53. Optimized geometries and assignment of the IR bands and NMR chemical shifts of the new complexes were also computed by using density functional theory (DFT) methods. The DFT‐calculated vibrational wavenumbers and NMR chemical shifts are in good agreement with the experimental values, confirming suitability of the optimized geometries for Fe(III) complexes. Also, the 3D‐distribution map for HOMO and LUMO of the compounds were obtained. The new compounds showed potent antibacterial activity and their antibacterial activity (MIC) against Gram‐positive and Gram‐negative bacterial species were also determined. Results of antibacterial test revealed that coordination of ligands to Fe(III) leads to improvement in the antibacterial activity.