Study the cooperative noncovalent interactions in Lithium-1, 10-Phenanthroline complex,its DFT calculations and Hirschfield surface analysis

The new compound [Li(NO₃)(phen)]_n (phen: 1,10-phenanthroline) has been synthesized and characterized by elemental analysis, and single crystal X-ray diffraction. The Li⁺ ion is five coordinated occupied distorted TBP (trigonal bipyramidal) geometry. The Li⁺ ions are bridged by nitrate anions into 1D polymeric chain. The nitrate anions are coordinated to Li⁺ ions through chelating and bridging bidentate mode of binding. There are cooperative noncovalent interactions like strong or weak H-bonding, weak π···π and C?H···π interactions are involved to form 2D network. Thermal properties of this complex have been completely described by thermo gravimetric analysis (TGA). Both molecular and crystal structures of this compound were compared and discussed the intermolecular interactions by using Hirshfeld surface analysis and 2D-fingerprint plots. The optimized molecular geometry by DFT calculations agrees closely with obtained from the crystallographic study. Hirshfeld surface analysis of compound (I) indicates that H···H, π···π and C?H···π contacts can account for 30.9, 15.0 and 7.4% respectively of the total Hirshfeld surface area.     

Three-dimensional vibration analysis of a thermoelastic cylindrical panel with voids

In this paper, based on three-dimensional linear generalized thermoelasticity, an exact analysis of free vibration of a simply supported homogeneous isotropic, thermally conducting, cylindrical panel with voids initially at uniform temperature and undeformed state has been presented. Three displacement potential functions are introduced for solving the equations of motion, heat conduction and volume fraction field. The purely transverse wave gets decoupled from rest of motion and is not affected by thermal and volume fraction (voids) fields. After expanding the displacement potentials, volume fraction and temperature functions with orthogonal series, the equations of the considered vibration problem are reduced to five-second order coupled ordinary differential equations whose formal solution can be expressed by using Bessel functions with complex arguments. The corresponding results for thermoelastic panel without voids, elastic panel with and without voids have been deduced as special cases from the present analysis. In order to illustrate the analytical results, the numerical solutions of various relations and equations have been obtained to compute the lowest frequency as function of different cylindrical panel parameters. The computer simulated results have been presented graphically.     

Substitutional doping of symmetrical small fullerene dimers

Magnetic carbon nano-structures have potential applications in the field of spintronics as they exhibit valuable magnetic properties. Symmetrically sized small fullerene dimers are substitutional doped with nitrogen (electron rich) and boron (electron deficient) atoms to visualize the effect on their magnetic properties. Interaction energies suggests that the resultant dimer structures are energetically favorable and hence can be formed experimentally. There is significant change in the total magnetic moment of dimers of the order of 0.5 μ_B after the substitution of C atoms with N and B, which can also be seen in the change of density of states. The HOMO-LUMO gaps of spin up and spin down electronic states have finite energy difference which confirm their magnetic behaviour, whereas for non-magnetic doped dimers, the HOMO-LUMO gaps for spin up and down states are degenerate. The optical properties show that the dimers behave as optical semiconductors and are useful in optoelectronic devices. The induced magnetism in these dimers makes them fascinating nanocarbon magnetic materials.     

Nickel-catalyzed synthesis of five-membered heterocycles

In recent decades, a large number of reports related to the synthesis of N-, O- and S-containing heterocycles have appeared owing to a wide variety of their biological activity. The investigation of methods for the chemical synthesis is a growing area of interest due to increasing environmental issues. The use of catalysts in organic reactions has gained extensive interest. Metal and nonmetal catalysts provided a new improved alternative to traditional methods in modern synthetic chemistry. The aim of present review is to focus on the applications of nickel for the synthesis of five-membered heterocylces.     

Phase analysis and reduction behaviour of Ce dopant in zirconolite

Accurate measurement of natural and anthropogenic radionuclide concentrations is of critical importance to end users in the nuclear sector to ensure correct classification prior to storage, recycling, reprocessing or disposal. Uncertainties in the characterisation of solid matrices and materials could lead to safety, quality and financial implications. Robust sample preparation methods are vital, in particular effective sample digestion, as under-estimated chemical yield recovery results in a corresponding under-estimation of activity levels. Borate fusion has been proven to effectively digest a range of complex sample matrices in the geosciences but is not used routinely elsewhere. In this study, we describe an automated procedure for borate fusion of multiple matrices encountered in nuclear decommissioning, containing diverse radionuclides over a range of activity concentrations. The impact of digestion flux, sample mass and sample to flux ratios are described, as well as the subsequent separation and measurement techniques. The results contribute to accurate and precise measurement of radionuclides in various matrices, as well as to characterisation of reference materials, providing greater confidence in nuclear industry programmes worldwide.

     

Supramolecularly Bonded Layered Heterostructures Exhibiting HER Activity

van der Waals heterostructures formed by 2D materials have attracted much attention in the last few years. Recently, 2D nanosheets linked by covalent bonds have been found to exhibit novel properties. In the present study we have investigated supramolecular layered heterostructures formed by nanosheets of MoS₂ with BC₇N, g‐C₃N₄ and graphene. These materials have been synthesized via a non‐covalent host–guest synthetic design using cucurbit[8]uril (CB[8]) hosts. In addition to offering reversible disassembly, these heterostructures show good visible‐light‐driven hydrogen evolution reaction (HER) activity as well as reasonable gas adsorption and other properties.     

A study of the influence of chemical environment on the Li (i = 1–3) subshell X-ray intensity ratios and the L3 absorption-edge energy for some compounds of 66Dy using synchrotron radiation

In the present work, the X-ray intensity ratios, I_Lk/I_Lα (k = l, β, γ_1,5, γ₂,₃, γ₄), have been measured for different compounds of ₆₆Dy, namely, Dy₂O₃, Dy₂(CO₃)₃, Dy₂(SO₄)₃.8H₂O, DyI₂, and the ₆₆Dy metallic foil by tuning the incident photon energies across its L_i (i = 1–3) absorption-edge energies covering the region 7.8–10 keV in order to investigate the influence of chemical effects on these intensity ratios in the presence of the many-body effects, which become significant at photon energies in proximity to the L_i absorption-edge energies. The present measured intensity ratios I_Lk/I_Lα have been compared with two sets of values calculated using the nonrelativistic Hartree–Fock–Slater model-based L_i (i = 1–3) subshell photoionization cross sections, the Dirac–Fock model-based X-ray emission rates, and two sets of the fluorescence and Coster–Kronig yields. The L₃ absorption-edge energy of ₆₆Dy in its different compounds and metallic foil has been deduced from the XANES spectra recorded in the present work. The L₃ absorption-edge energy shifts obtained from these absorption-edge energies are found to increase linearly with the partial charge on the metal atom (₆₆Dy).     

Quark diagram analysis of <Emphasis Type="Italic">B</Emphasis>-meson emitting vector (<Emphasis Type="Italic">V</Emphasis>) and vector (<Emphasis Type="Italic">V</Emphasis>) mesons

This paper presents the two body weak nonleptonic decays of B-mesons emitting vector (V) and vector (V) mesons within the framework of the diagrammatic approaches at flavor SU(3) symmetry. We have investigated exclusive two body decays of B-meson using model independent quark diagram scheme. We have shown that the recent measurement of the two body exclusive decays of B-mesons can allow us to determine the magnitude and even sign of the QD amplitude for B → VV decays. Therefore, we become able to make few predictions for their branching fractions.