Two fluoro compounds of main group elements: Synthesis,characterization, theoretical and spectroscopic study

Two new compounds of fluorine: (C₂H₅)₄N[I₂F] and (C₂H₅)₄N[Br₂F], have been easily synthesized in a nearly quantitative by a direct reaction of (C₂H₅)₄NF, I₂ and Br₂. The products were isolated and characterized by elemental analysis and spectroscopic methods such as: Fourier transform infrared spectroscopy (FTIR) and ultraviolet-visible spectroscopy (UV-Vis). These compounds have been studied computationally with the Scalar ZORA relativistic level of theory using the ADF program package. The molecular parameters, and vibrational spectra were calculated. The excitation energies were found by timedependent perturbation density functional theory (TD-DFT). Molecule optimization, frequencies and excitation energies were calculated with standard Slatertype-orbital (STO) basis sets with triple-zeta quality double plus polarization functions (TZ2P) for all atoms. The FTIR, UV-Vis spectra and assignment of principal transitions and total density of state (TDOS) were extracted using the GaussSum 2.2 program. The comparison between experimental and calculated values showes that the experimental results correlate well with the predicted data.     

Synthesis and characterization of three co-crystals of bis(benzimidazole) derivatives with aromatic dicarboxylic acids

Research on Chemical Intermediates - Combination of three aromatic carboxylic acids (5-nitroisophthalic acid (H2nip), 2,6-naphthalenedicarboxylic acid (H2ndc), tetrabromoterephthalic acid (H2tbta))...     

Mononuclear and Dinuclear Copper Complexes of Tridentate Redox-active Ligands with Tunable H-bonding Donors: Structure,Spectroscopy and H+/e− Reactivity

In this research article, we describe the synthesis and characterization of mononuclear and dinuclear Cu complexes bound by a family of tridentate redox-active ligands with tunable H-bonding donors. The mononuclear Cu-anion complexes were oxidized to the corresponding “high-valent” intermediates by oxidation of the redox-active ligand. These species were capable of oxidizing phenols with weak O−H bonds via H-atom abstraction. Thermodynamic analysis of the H-atom abstractions, which included reduction potential measurements, pK_a determination and kinetic studies, revealed that modification of the anion coordinated to the Cu and changes in the H-bonding donor did not lead to major differences in the reactivity of the “high-valent” CuY complexes (Y: hydroxide, phenolate and acetate), which indicated that the tridentate ligand scaffold acts as the H⁺ and e⁻ acceptor.     

The Effect of the Spacer of Bis(biurea) Ligands on the Structure of A2L3‐type (A=anion) Phosphate Complexes

By tuning the length and rigidity of the spacer of bis(biurea) ligands L, three structural motifs of the A₂L₃ complexes (A represents anion, here orthophosphate PO₄^3?), namely helicate, mesocate, and mono‐bridged motif, have been assembled by coordination of the ligand to phosphate anion. Crystal structure analysis indicated that in the three complexes, each of the phosphate ions is coordinated by twelve hydrogen bonds from six surrounding urea groups. The anion coordination properties in solution have also been studied. The results further demonstrate the coordination behavior of phosphate ion, which shows strong tendency for coordination saturation and geometrical preference, thus allowing for the assembly of novel anion coordination‐based structures as in transition‐metal complexes.     

Montmorillonite KSF-Catalyzed Synthesis of 2,2′-(Arylmethylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ones) for the Functionalization of MCM-41 Silica Nanoparticles

Russian Journal of Organic Chemistry - A green protocol has been developed for the preparation of 2,2′-(arylmethylene)bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-ones) following the...     

Anisotropic Elastic-Viscoplastic Properties at Finite Strains of Injection-Moulded Low-Density Polyethylene

Injection-moulding is one of the most common manufacturing processes used for polymers. In many applications, the mechanical properties of the product is of great importance. Injection-moulding of thin-walled polymer products tends to leave the polymer structure in a state where the mechanical properties are anisotropic, due to alignment of polymer chains along the melt flow direction. The anisotropic elastic-viscoplastic properties of low-density polyethylene, that has undergone an injection-moulding process, are therefore examined in the present work. Test specimens were punched out from injection-moulded plates and tested in uniaxial tension. Three in-plane material directions were investigated. Because of the small thickness of the plates, only the in-plane properties could be determined. Tensile tests with both monotonic and cyclic loading were performed, and the local strains on the surface of the test specimens were measured using image analysis. True stress vs. true strain diagrams were constructed, and the material response was evaluated using an elastic-viscoplasticity law. The components of the anisotropic compliance matrix were determined together with the direction-specific plastic hardening parameters.     

Statistical Model of the Explosive Fragmentation of a Ring

A model of the explosive fragmentation of a thin ring is developed which takes into account the statistical dispersion of the relative fracture deformation along the length of the ring. A formula is proposed for calculating the velocity of the boundary of the region near a plastic rupture in which the plastic flow of the ring material ceases. Methods for the numerical and analytical calculation of the average number of fragments of the ring are developed. The calculation results are compared with available experimental data.     

Modelling pH-Dependent and Microstructure-Dependent Streaming Potential Coefficient and Zeta Potential of Porous Sandstones

In this paper, we have significantly modified an existing model for calculating the zeta potential and streaming potential coefficient of porous media and tested it with a large, recently published, high-quality experimental dataset. The newly modified model does not require the imposition of a zeta potential offset but derives its high salinity zeta potential behaviour from Stern plane saturation considerations. The newly modified model has been implemented as a function of temperature, salinity, pH, and rock microstructure both for facies-specific aggregations of the new data and for individual samples. Since the experimental data include measurements on samples of both detrital and authigenic overgrowth sandstones, it was possible to model and test the effect of widely varying microstructural properties while keeping lithology constant. The results show that the theoretical model represents the experimental data very well when applied to model data for a particular lithofacies over the whole salinity, from 10^?5 to 6.3 mol/dm³, and extremely well when modelling individual samples and taking individual sample microstructure into account. The new model reproduces and explains the extreme sensitivity of zeta and streaming potential coefficient to pore fluid pH. The low salinity control of streaming potential coefficient by rock microstructure is described well by the modified model. The model also behaves at high salinities, showing that the constant zeta potential observed at high salinities arises from the development of a maximum charge density in the diffuse layer as it is compressed to the thickness of one hydrated metal ion.