Explicitly correlated second-order Møller-Plesset perturbation theory employing pseudospectral numerical quadratures

We implemented explicitly correlated second-order M?ller-Plesset perturbation theory with numerical quadratures using pseudospectral construction of grids. Introduction of pseudospectral approach for the calculation of many-electron integrals gives a possibility to use coarse grids without significant loss of precision in correlation energies, while the number of points in the grid is reduced about nine times. The use of complementary auxiliary basis sets as the sets of dealiasing functions is justified at both theoretical and computational levels. Benchmark calculations for a set of 16 molecules have shown the possibility to keep an error of second-order correlation energies within 1 milihartree (mH) with respect to MP2-F12 method with dense grids. Numerical tests for a set of 13 isogyric reactions are also performed.     

Magnetic Field Influence on the Gas Detonation Induced by Spark Discharge

The present paper describes the influence of magnetic field on the spark discharge utilized for initialization of detonation. The method of schlieren time-based scanning shows the increase of shock wave velocity in the case when magnetic field was applied to the area of electrical discharge in the air. The critical energy values are obtained for a direct initialization of detonation in hydrogen–air and hexane–air mixtures. Magnetic field has a significant influence on the deflagration–combustion transition in both mixtures at the critical energy values. Pressure and velocity of the shock front were measured by ICP pressure transducers, flame front was recorded by photo-diodes. Two cases were studied experimentally: external magnetic field is produced by inductance coils connected to capacitor; own magnetic field is induced directly by discharge current in the cables positioned in special way.     

Electrophilically Activated Nitroalkanes in Double Annulation of [1,2,4]Triazolo[4,3-a]quinolines and 1,3,4-Oxadiazole Rings

Nitroalkanes activated with polyphosphoric acid could serve as efficient electrophiles in reactions with amines and hydrazines, enabling various cascade transformations toward heterocyclic systems. This strategy was developed for an innovative synthetic protocol employing simultaneous or sequential annulation of two different heterocyclic cores, affording [1,2,4]triazolo[4,3-a]quinolines with 1,3,4-oxadiazole substituents.     

Skew-symmetric association schemes with two classes and strongly regular graphs of type L 2n−1(4n−1)

A construction of a pair of strongly regular graphs ⁿ and ⁿ of type L _2n–1(4n–1) from a pair of skew-symmetric association schemes W, W of order 4n–1 is presented. Examples of graphs with the same parameters as ⁿ and ⁿ, i.e., of type L _2n–1(4n–1), were known only if 4n–1=p ³, where p is a prime. The first new graph appearing in the series has parameters (v, k, )=(225, 98, 45). A 4-vertex condition for relations of a skew-symmetric association scheme (very similar to one for the strongly regular graphs) is introduced and is proved to hold in any case. This has allowed us to check the 4-vertex condition for ⁿ and ⁿ, thus to prove that ⁿ and ⁿ are not rank three graphs if n>2.     

Phenol biosensor based on electrochemically controlled integration of tyrosinase in a redox polymer

An amperometric biosensor for the detection of phenolic compounds was developed based on the immobilization of tyrosinase within an Os-complex functionalized electrodeposition polymer. Integration of tyrosinase within the redox polymer assures efficient catechol recycling between the enzyme and the polymer bound redox sites. The non-manual immobilization procedure improves the reproducibility of fabrication process, greatly reduces the desorption of the enzyme from the immobilization layer, and, most importantly prevents fast inactivation of the enzyme by its substrate due to fast redox cycling. A two-layer sensor architecture was developed involving ascorbic acid oxidase entrapped within an electrodeposition polymer in a second layer on top of the redox polymer/tyrosinase layer. Using this sensor architecture it was possible to eliminate the current interference arising from direct ascorbate oxidation up to a concentration of 630 μM ascorbic acid. The effects of the polymer thickness, the enzyme/polymer ratio, and the applied potential were evaluated with respect to optimal sensor properties. The sensitivity of the optimized sensors for catechol was 6.1 nA μM⁻¹ with a detection limit of 10 nM, and for phenol 0.15 nA μM⁻¹ with a detection limit of 100 nM.     

Two 2,2‐dihalo‐N‐(1‐phenyl­ethyl)­cyclo­propane‐1‐carbox­amides

The crystal structures of (1R,1′S)‐2′,2′‐di­chloro‐N‐(1‐phenyl­ethyl)­cyclo­propane‐1′‐carbox­amide, C₁₂H₁₃Cl₂NO, (I), and (1R,1′R)‐2′,2′‐di­fluoro‐N‐(1‐phenyl­ethyl)­cyclo­propane‐1′‐car­box­amide, C₁₂H₁₃F₂NO, (II), have been determined. Both crystals contain two independent mol­ecules with different conformations of the phenyl­ethyl groups. In the crystals of both compounds, the mol­ecules are linked together by N—H⃛O hydrogen bonds, thus forming chains in the a direction.     

Well-posedness of parabolic equations containing hysteresis with diffusive thresholds

We study complex systems arising, in particular, in population dynamics, developmental biology, and bacterial metabolic processes, in which each individual element obeys a relatively simple hysteresis law (a non-ideal relay). Assuming that hysteresis thresholds fluctuate, we consider the arising reaction-diffusion system. In this case, the spatial variable corresponds to the hysteresis threshold. We describe the collective behavior of such a system in terms of the Preisach operator with time-dependent measure which is a part of the solution for the whole system. We prove the well-posedness of the system and discuss the long-term behavior of solutions.     

Synthesis of 4-oxo-6-styryl-4H-pyran-2-carbonitriles and their application for the construction of new 4-pyrone derivatives

Research on Chemical Intermediates - Synthesis of 2-cyano-6-styryl-4-pyrones has been developed on the basis of 6-metylcomanic acid via modifications of the methyl and carboxyl groups. Reactions of...     

Synthesis of 2-(polyfluoromethyl)pyrimido-[1,2-a]benzimidazole-4-carbaldehyde derivatives

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