Rapid Discrimination of Crystal Handedness by X-ray Natural Circular Dichroism (XNCD) Mapping

An original method for determining the handedness of individual non-centrosymmetric crystals in a mixture using a tightly-focused, circularly polarized X-ray beam is presented. The X-ray natural circular dichroism (XNCD) spectra recorded at the metal K-edge on selected crystals of [Δ-M(en)₃](NO₃)₂ and [Λ-M(en)₃](NO₃)₂ (M=Co^II, Ni^II) show extrema at the metal pre-edge (7712 eV for Co, 8335 eV for Ni). A mapping of a collection of some 220 crystals was performed at the respective energies by using left and right circular polarizations. The difference in absorption for the two polarizations, being either negative or positive, directly yielded the handedness of the crystal volume probed by the beam. By using this technique, it was found that the addition of l -ascorbic acid during the synthesis of [Co(en)₃](NO₃)₂ resulted in an enantiomeric enrichment of the Λ-isomer of 67±13 %, whereas the Ni analogue was similarly, but conversely, enriched in the Δ-isomer (65±22 %).     

Efficient palladium-catalyzed C-S cross-coupling reaction of benzo-2,1,3-thiadiazole at C-5-position: A potential class of AChE inhibitors

Functionalization of 2,1,3-benzothiadiazole (BTD) with thiols at C-5 position remains low explored. Moreover, the arylthiol-substitutions at this position are also unexplored and can not be found by a S_N2 or S_N1 reaction. In this sense, herein we present a new palladium-catalyzed methodology for a wide variety of unpublished 5-arylsulfanyl-benzo-2,1,3-thiadiazole derivatives synthesis with moderate to high yields using a low catalytic loading of Pd(L-Pro)₂ as low-coast, and efficient catalyst in low reaction time. Besides, we concluded that the pKa of thiol species has an important role in this catalysis, mainly in the CMD like catalytic cyclo process, which strongly interferes in the reaction yields. Furthermore, arylsulfanyl-benzo-2,1,3-thiadiazoles derivatives have been assessed (in vitro) as potential acetylcholinesterase inhibitors.     

In situ ultrasonic measurements: a powerful tool to control the synthesis of zeolites from coal fly ash

An in situ ultrasonic diagnostic technique was applied to monitoring the hydrothermal synthesis of zeolite A and X of clear solution extracted from alkaline fused class F coal fly ash. In this context, kinetic evaluations based on in situ ultrasonic diagnostic data displayed an important approach to study the synthesis process. The impact on nucleation and crystal growth was demonstrated by variation of a few relevant parameters such as reaction temperature, amount of water, Na₂O and ageing time, including templated colloidal synthesis mixtures as model solution. To complement the kinetic analysis, ex situ techniques such as ICP, X-ray diffraction, scanning electron microscopy and dynamic light scattering were used to investigate liquid phase and reaction products extracted from the reaction mixture during the synthesis.     

Compressing strongly connected subgroups in social networks: An entropy-based approach

To detect and study cohesive subgroups of actors is a main objective in social network analysis. What are the respective relations inside such groups and what separates them from the outside. Entropy-based analysis of network structures is an up-and-coming approach. It turns out to be a powerful instrument to detect certain forms of cohesive subgroups and to compress them to superactors without loss of information about their embeddedness in the net: Compressing strongly connected subgroups leaves the whole net’s and the (super-)actors’ information theoretical indices unchanged; i.e., such compression is information-invariant. The actual article relates on the reduction of networks with hundreds of actors. All entropy-based calculations are realized in an expert system shell.     

Stationary single waves in turbulent open-channel flow

Steady two-dimensional turbulent open-channel flow is considered. Stationary single-wave solutions are investigated. The fully-developed oncoming flow is slightly supercritical. The Reynolds number is very large. The analysis is kept free of turbulence modelling. As stationary solitary waves cannot exist in turbulent flow for a plane bottom with constant roughness [1], two particular perturbations of the conditions at the channel bottom are examined: 1) We revisit the case [1] where the friction coefficient locally differs slightly by a constant from the reference value upstream; 2) An unevenness of very small height in the channel bottom (bump, ramp) is admitted, with the bottom roughness taken constant. An analogy between these cases is presented. In both cases, three stationary solutions for the surface elevation are found: A stable and an unstable solitary wave, respectively, and a single wave of a second kind with smaller amplitude. For the latter, an analysis for weak dissipation yields a uniformly valid solution that is in good agreement with the numerical results for various parameters. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)