Charge-dependent three-nucleon potential

The charge-dependent three-nucleon potential due to simultaneous photon and pion exchange was derived. The intermediate state of the three-nucleon system was considered to consist of a Δ (1236) resonance. The contribution of this charge-dependent three-nucleon potential to the charge asymmetric energy of ³He−³H is then evaluated using a reasonable trial wave function for a three-nucleon bound system. This contribution turns out to be small but makes the charge asymmetric energy of ³He−³H slightly larger.     

Synthesis,crystal structure and catalytic activity for H2O2 disproportionation of the manganese(II) coordination polymer {[Mn(O2C(CF2)8CO2)(phen)2]H2O}n (phen = 1,10-phenanthroline)

The title polymeric complex {[Mn(O₂C(CF₂)₈CO₂)(phen)₂]H₂O}_n was synthesized through the reaction of 1,10-phenanthroline, perfluorosebacic acid and MnCO₃ · H₂O. The molecular structure was characterized by X-ray diffraction, elemental analysis, thermal gravimetry, IR and UV–Vis spectroscopy and its catalytic activity has been studied. X-ray structure analysis shows that each Mn(II) ion is octahedrally coordinated by two bidentate phenanthroline ligands and the carboxylate oxygen atoms from two symmetry related perfluorosebacate ligands, which are coordinated in cisoid positions. The structure consists of polymeric chains, with the perfluorosebacato ligand bridging the Mn(II) ions in a monodentate fashion. Crystallographic characterization shows a supramolecular structure involving hydrogen bonds, π–π and π-ring interactions. The catalytic results indicated that the complex has reasonably good activity towards the disproportionation of hydrogen peroxide into water and dioxygen in methanol and it does not exhibit saturation kinetics with the substrate. The initial reaction rates and their temperature and base dependencies were investigated by monitoring the dioxygen evolution. Kinetic studies revealed a first-order dependence on the catalyst concentration. Activation parameters have been calculated at 301 K.     

FT-IR spectra, vibrational assignments, and density functional calculations of imidazo[1,2-a]pyridine molecule and its Zn(II) halide complexes

The geometry, frequency, and intensity of the vibrational bands of imidazo[1,2-a]pyridine (which is abbreviated as impy) were obtained by the density functional theory (DFT) calculations with BLYP, B3LYP, and B3PW91 functionals and 6-31G(d) basis set. The optimized geometric bond lengths and bond angles are in good agreement with the available X-ray data. The infrared spectrum of imidazo[1,2-a]pyridine was computed by the DFT method in order to reproduce the vibrational wavenumbers and intensities with an accuracy, which allows reliable vibrational assignments. Total energy distribution and isotopic shifts have been calculated in order to help for the perfect assignment of the vibrational modes. The zinc halide complexes Zn(impy)₂X₂ [X = Cl, Br, and I] have also been synthesized. The compounds were characterized using the elemental analysis, FT-IR spectra, and quantum chemical calculations. The geometry optimization of Zn(impy)₂X₂ yields distorted tetrahedral environment around Zn ion.     

Novel phthalocyanines with naphthalenic substituents

Phthalocyanines with four naphthyl-malonic ester groups on the periphery were synthesized by cyclotetramerization of 4-(1,1-dicarbethoxy-2-(1-naphthyl)-ethyl)-phthalonitrile. The new compounds were characterized by spectroscopic methods. The electronic spectra exhibit intense π–π* transitions from the naphthyl moiety together with the characteristic Q and B bands of the phthalocyanine core. The electrochemical properties of the 2,9,17,23-tetra-(1,1-(dicarbethoxy)-2-(1-naphthyl)-ethyl) phthalocyaninato copper(II) complex were studied by cyclic voltammetry.     

Style goods pricing with demand learning

For many industries (e.g., apparel retailing) managing demand through price adjustments is often the only tool left to companies once the replenishment decisions are made. A significant amount of uncertainty about the magnitude and price sensitivity of demand can be resolved using the early sales information. In this study, a Bayesian model is developed to summarize sales information and pricing history in an efficient way. This model is incorporated into a periodic pricing model to optimize revenues for a given stock of items over a finite horizon. A computational study is carried out in order to find out the circumstances under which learning is most beneficial. The model is extended to allow for replenishments within the season, in order to understand global sourcing decisions made by apparel retailers. Some of the findings are empirically validated using data from U.S. apparel industry.     

On Riesz spaces with b-property and strongly order bounded operators

A Riesz space E is said to have the b-property if each subset that is order bounded in the bidual remains to be order bounded in E. Properties of a Riesz space with the b-property, the relationship between the b-property and various classes of operators are studied.     

Copper-catalyzed NH/SH functionalization: A strategy for the synthesis of benzothiadiazine derivatives

A copper-mediated NS bond-forming reaction via NH/SH activation is described. This reaction occurs under mild conditions with high efficiency, step economy, and tolerates a wide variety of functional groups, providing an efficient means of accessing biologically important 1,2,4-benzothiadiazin-3(4H)-ones.     

Microstructure of nickel nanoparticles embedded in carbon films: case study on annealing effect by micromorphology analysis

The presented study is aimed at analyzing the surface texture of amorphous hydrogenated carbon layers containing nickel nanoparticles (Ni‐NPs@a‐C:H) within their structure, which were deposited by Radio Frequency (RF) sputtering and RF‐Plasma Enhanced Chemical Vapor Deposition (RF‐PECVD) methods on glass substrates. Prepared films were then used as research material following their annealing at two different temperatures of 250 °C and 350 °C in an inert argon atmosphere. Series of height samples were taken with the help of atomic force microscopy (AFM) operating in a non‐contact mode and examined in order to determine their fractal characteristics. Raw AFM data were first plane‐fitted to remove the surface bow exhibiting the so‐called residual surface, and then numerically processed to calculate the Areal Autocorrelation Function (AACF), which was later used to compute the Structure Function (SF). The log–log plots of the latter served for calculation of fractal properties of surfaces under investigation, including fractal dimension D, and pseudo‐topothesy K. The analysis of 3‐D surface texture helps to understand their essential characteristics and their implications as well as graphical models and their implementation in computer simulation. Copyright © 2016 John Wiley & Sons, Ltd.