The role of N dopant in inducing ferromagnetism in (ZnO)n clusters (n = 1-16)

The effect of nitrogen doping on the magnetic properties of (ZnO)(n) clusters (n = 1-16) has been investigated using spin polarized density functional theory. The total energy calculations suggest that N is more stable at the O site than at the Zn site in (ZnO)(n) clusters and induces a magnetic moment of 1 μ(B)/N atom. The N-Zn-N configuration is more stable than isolated N for 3D structures. The N dopants do not show any tendency for clustering. The binding energy is found to decrease with the increase in the number of N dopants. The magnetic moment increases gradually with the increase in the number of atoms with 1 μ(B)/N atom for n ≤ 4 and less than 1 μ(B)/N for n > 4. The local magnetic moment is mainly localized at the N site with a small magnetic moment induced at the O site. The presence of a Zn vacancy (V(Zn)) induced an additional magnetic moment of 2 μ(B) on the nearest O atoms. The N dopant prefers to form a N-V(Zn) pair. The combination of N and V(Zn) in 3D structures leads to a total magnetic moment of 3 μB. The Mulliken charge transfers from Zn to N and O in all N doped (ZnO)(n) clusters. The calculated results are consistent with existing experimental and theoretical results.     

Effect of WO3 on EPR, structure and electrical conductivity of vanadyl doped WO3·M2O·B2O3 (M=Li, Na) glasses

Glasses with composition xWO₃·(30−x)M₂O·70B₂O₃ (M=Li, Na; 0≤x≤15) doped with 2 mol% V₂O₅ have been prepared using the melt-quench technique. The electron paramagnetic resonance spectra have been recorded in X-band (ν≈9.14 GHz) at room temperature (RT). The spin Hamiltonian parameters, dipolar hyperfine coupling parameter and Fermi contact interaction parameter have been calculated. It is observed that the resultant resonance spectra contain hyperfine structures (hfs) only due to V⁴⁺ ions, which exist as VO²⁺ ions in octahedral coordination with a tetragonal compression in the present glass system. The tetragonality increases with WO₃:M₂O ratio and also there is an expansion of 3d_xy orbit of unpaired electron in the vanadium ion. The study of IR transmission spectra over a range 400-4000 cm⁻¹ depicts the presence of WO₆ group. The DC conductivity (σ) has been measured in the temperature range 423-623 K and is found to be predominantly ionic.     

Quantitative Analysis of Flavonoids in Annona squamosa Leaf Extracts and Its Pellet Formulation by Validated High-Performance Thin-Layer Chromatographic Technique

JPC – Journal of Planar Chromatography – Modern TLC - Annona squamosa, commonly known as custard apple, possesses various medicinal properties such as antimicrobial, insecticidal,...     

Separation of Aminoglycosides by Normal- and Reversed-Phase TLC

JPC – Journal of Planar Chromatography – Modern TLC - The normal-phase (NP) and reversed-phase (RP) thin-layer chromatographic separations of aminoglycosides (streptomycin, kanamycin,...     

Effect of nuclei concentration on cavitation cluster dynamics

Cavitation cluster dynamics after the passage of a single pressure wave is studied for different concentrations of artificial cavitation nuclei (30 to 3x10(5) nuclei/ml). With increasing concentration of cavitation nuclei the lifetime of the cavitation cluster is prolonged. Additionally, it is found that the spatial extent of the cluster decreases with higher nuclei concentration. The experimental data for concentrations less than 400 nuclei/ml are compared to simulations with a Rayleigh-Plesset-type equation, taking into account bubble-bubble interaction. For higher concentrations (more than 1000 nuclei/ml) the observed radial cluster dynamics is compared with calculations from an axisymmetric cavity-collapse model.     

Electroanalytical Studies of Chromone Based Ionophores for the Selective Determination of Arsenite Ion

Two chemosensors 4H‐1‐benzopyran‐3‐carboxaldehyde, 4‐oxo‐, 3‐(2‐phenylhydrazone), [I₁] and 4H‐1‐benzopyran‐3‐carboxaldehyde, 4‐oxo‐, 3‐[2‐(2,4‐dinitrophenyl)hydrazone], [I₂] with hydrazone‐NH group as binding site have been shown excellent selectivity for arsenite ion. It is confirmed by the UV‐vis titration that I₂ is more selective than I₁. The performance of the coated graphite electrode (CGE) was found to be better than polymeric membrane electrode (PME) in terms of linear range of 4.89×10^?7–1.0×10^?1 mol L^?1, low detection limit of 8.31×10^?8 mol L^?1 and short response time. The proposed sensors were also used to determine the arsenite ion in different water samples.     

DFT studies on the acid-catalyzed Curtius reaction: the Schmidt reaction

The Schmidt reaction is the acid-catalyzed analogue of the Curtius reaction and is extensively used in organic synthesis. In this work, the mechanism of this reaction has been explored using DFT calculations at the B3LYP/6-311+G(d,p) level. Protonated formyl azide may undergo rearrangement to the product, protonated isocyanic acid, with simultaneous extrusion of molecular nitrogen (concerted mechanism), or undergo rearrangement to the anti conformer, followed by removal of nitrogen to form the nitrenium ion, which then rearranges to the final product, protonated isocyanic acid (step-wise mechanism). Like the Curtius reaction, it is found that the concerted pathway is definitely preferred. The key role of acidification in decreasing the overall energy barrier is more highlighted in case of phenyl substitution, with negligible effect on the lower homologues. For methoxy and amine substituents, there is very little difference in the activation energies of the concerted and step-wise reactions, with the former being still slightly preferred. Unlike the parent compound, the rearrangement of substituted nitrenium ion in some cases involves side reactions like C-H insertion and cyclization.     

Synthesis and evaluation of a tri-armed molecular receptor for recognition of mercury and cyanide toxicants

A tri-armed-pyrene-linked molecular receptor, 5 has been designed, synthesised and evaluated for ionic recognition. It has been observed that the synthesised molecular receptor can recognise mercury and cyanide ions through a change in colour, UV–Vis and fluorescence intensity. The binding stoichiometry of the receptor and these ionic species has been found to be 1:1 through Job’s plots, Benesi–Hildebrand plots and isothermal titration calorimetry (ITC).     

Density of solutions to quadratic congruences

A classical result in number theory is Dirichlet’s theorem on the density of primes in an arithmetic progression. We prove a similar result for numbers with exactly k prime factors for k > 1. Building upon a proof by E.M. Wright in 1954, we compute the natural density of such numbers where each prime satisfies a congruence condition. As an application, we obtain the density of squarefree n ≤ x with k prime factors such that a fixed quadratic equation has exactly 2 ^k solutions modulo n.