2‐Hydro­xy‐3‐(4,5,6,7‐tetra­hydro‐1H‐imidazo­[4,5‐c]­pyridin‐5‐ium‐4‐yl)­benzoate monohydrate

The title mol­ecule, C₁₃H₁₃N₃O₃·H₂O, is in the form of a mono­hydrated zwitterion. The tetra­hydro­pyridinium ring adopts an envelope conformation and is nearly coplanar with the plane of the imidazoline ring. The water solvate mol­ecule plays an important role as a bridge between zwitterions, forming molecular chains running along the c direction, which are interconnected by N—H?O hydrogen bonds into molecular ribbons. The crystal packing is further stabilized by another N—H?O and one O—H?N hydrogen bond, which interconnect the molecular ribbons.     

Magnetic and Mössbauer spectroscopic studies of NiZn ferrite nanoparticles synthesized by a combustion method

The properties of nanocrystalline Ni_0.5Zn_0.5Fe₂O₄ synthesized by an auto-combustion method have been investigated by magnetic measurements and Mössbauer spectroscopy. The as-synthesized single phase nanosized ferrite powder is annealed at different temperatures in the range 673–1,273 K to obtain nanoparticles of different sizes. The powders are characterized by powder X-ray diffraction, vibrating sample magnetometer, transmission electron microscopy and Mössbauer spectroscopy. The as-synthesized powder with average particle size of ~9 nm is superparamagnetic. Magnetic transition temperature increases up to 665 K for the nanosized powder as compared to the transition temperature of 548 K for the bulk ferrite. This has been confirmed as due to the abnormal cation distribution, as evidenced from room temperature Mössbauer spectroscopic studies.     

Synthesis and spectral characterization of ternary complexes of oxovanadium(IV) containing some acid hydrazones and 2,2'-bipyridine

An interesting series of heterocyclic base adducts of oxovanadium(IV) complexes have been synthesized by the reaction of vanadium(IV) oxide acetylacetonate with some hydrazones (H(2)L) in the presence of a heterocyclic base 2,2'-bipyridine. The compounds were characterized by analytical and different physico-chemical techniques like IR, electron paramagnetic resonance (EPR) and UV-Vis spectral studies and magnetic studies. The EPR spectra indicate that the free electron is in the d(xy) orbital. The coordination geometry around oxovanadium(IV) in all complexes is octahedral, with one dibasic tridentate ligand L(2-), and one bidentate heterocyclic base. The IR spectra suggest that coordination takes place through azomethine nitrogen and enolate oxygen from the hydrazide moiety and phenolate oxygen. The pyridyl nitrogens of the hydrazones, H(2)L(2) and H(2)L(4) are not involved in the coordination. The molar conductivities show that all the complexes are non-electrolytes. All electronic transitions were assigned. All the compounds are paramagnetic. EPR studies of all compounds suggest axial symmetry. The calculated bonding parameters indicate that in-plane sigma bonding is more covalent than in-plane pi bonding.     

Photophysical and Electrochemical Studies of Anchored Chromium (III) Complex on Reduced Graphene Oxide via Diazonium Chemistry

Covalently anchored chromium complex on reduced graphene oxide (rGO‐Cr) is successfully synthesised through trimethoxy silyl propanamine (TMSPA) and phenyl azo salicylaldehyde (PAS) coupling. The rGO‐Cr is characterised by Fourier transform infrared spectroscopy (FTIR), X‐ray diffraction (XRD), X‐ray photoelectron spectroscopy (XPS), electron dispersive analysis of X‐rays (EDAX), Raman spectroscopy, scanning electron microscopy (SEM) and high resolution transmission electron microscopy (HRTEM). Absorption and emission properties of rGO‐TMSPA‐PAS are studied by excitation dependent photoluminescence emissions at room temperature. Electrochemical sensing activity of rGO‐Cr is monitored for paracetamol using modified glassy carbon electrode. Cyclic voltammetry measurements indicated that rGO‐Cr substantially enhance the eletrochemical response of paracetamol. The experimental factors are investigated and optimized.     

Direct access to upper rim substituted mono- and diaryloxy calix[4]arenes via bis(spirodienone) route

A seemingly ipso-like nucleophilic substitution of the upper rim of p-tert-butylcalix[4]arene is accomplished by an indirect method involving calix[4]arene derived bis(spirodienone). This method not only provides both mono and 1,3-diaryloxy calixarenes but also enables the synthesis of upper rim monothio substituted calix[4]arenes. A modification of the methodology can be successfully extended for the selective synthesis of mono- and 1,3-diquinone calix[4]arenes having free hydroxyl groups at the lower rim, in fewer steps.     

Linear and nonlinear optical properties of rare earth doped of Ba0.7Sr0.3TiO3 thin films

Ba_0.7Sr_0.3TiO₃:Eu ferroelectric films were deposited on quartz substrates by pulsed laser deposition. The linear absorption coefficient and the linear refractive index calculated from the transmission spectrum at 532 nm were found to be 1.67×10⁴ cm^?1 and 1.82 respectively. The room temperature photoluminescence shows the characteristic emission of Eu³⁺ ions. The nonlinear optical properties of the film were investigated by a single beam Z-scan setup. The negative nonlinear refractive index and two photon absorption coefficient was found to be ?1.508×10^?6 m²/GW and 240 m/GW respectively. The real and imaginary part of the third order susceptibility of the thin films is 2.58×10^?17 m²/V² and 1.16×10^?16 m²/V² respectively. The BST:Eu thin films show good optical limiting property.     

Preconditioned iterative methods for coupled discretizations of fluid flow problems

Computational fluid dynamics, where simulations require largecomputation times, is one of the areas of application of highperformance computing. Schemes such as the SIMPLE (semi-implicitmethod for pressure-linked equations) algorithm are often usedto solve the discrete Navier-Stokes equations. Generally theseschemes take a short time per iteration but require a largenumber of iterations. For simple geometries (or coarser grids)the overall CPU time is small. However, for finer grids or morecomplex geometries the increase in the number of iterationsmay be a drawback and the decoupling of the differential equationsinvolved implies a slow convergence of rotationally dominatedproblems that can be very time consuming for realistic applications.So we analyze here another approach, DIRECTO, that solves theequations in a coupled way. With recent advances in hardwaretechnology and software design, it became possible to solvecoupled Navier-Stokes systems, which are more robust but implyincreasing computational requirements (both in terms of memoryand CPU time). Two approaches are described here (band blockLU factorization and preconditioned GMRES) for the linear solverrequired by the DIRECTO algorithm that solves the fluid flowequations as a coupled system. Comparisons of the effectivenessof incomplete factorization preconditioners applied to the GMRES(generalized minimum residual) method are shown. Some numericalresults are presented showing that it is possible to minimizeconsiderably the CPU time of the coupled approach so that itcan be faster than the decoupled one.