Synthesis and Crystal Structure of Fluoride K2(Ta0.9I0.1)F7 with the Micro-Isomorphic Substitution in the Ta Cationic Position

Crystallography Reports - Fluoride crystals K2(Ta0.9I0.1)F7 (sp. gr. Р21/c) complementary to the K2TaF7 and K2NbF7 fluoride family have been obtained by hydrothermal synthesis. Their...     

Stability of the Boundary Layer with Internal Heat Release and Gas Injection through a Porous Wall

Fluid Dynamics - The problem of stability of a subsonic boundary layer is solved under the conditions of heat supply inside the boundary layer with injection of a homogeneous gas through a porous...     

Complex dynamics investigations of a mixed Bertrand duopoly game: synchronization and global analysis

Nonlinear Dynamics - In this paper, an economic competition between two firms that want to maximize the weighted-average social welfare and own profits is proposed. This kind of competition is...     

Protein Self-Assembly in Crystals and Films

Crystallography Reports - The review presents the important unique results of the cycle of research led by M.V. Kovalchuk on the fundamental patterns of protein interactions and the protein...     

INVESTIGATION OF THE RHEOLOGICAL PROPERTIES OF ROCKS IN EXPERIMENTS ON STEPWISE LOADING OF CYLINDRICAL SAMPLES

Journal of Applied Mechanics and Technical Physics - A method for determining the empirical dependence of the rheological properties of rocks on stresses has been developed and tested in...     

Results of T2K and NOvA Neutrino Experiments: Neutrino Mass Ordering and CP Symmetry

Journal of Experimental and Theoretical Physics - New data concerning neutrino oscillations as obtained in the T2K and NOvA accelerator neutrino experiments are considered. Both collaborations...     

Electronically Excited States in Model Complexes of Noble Metal Clusters with Carbon Nanodots

Russian Physics Journal - Theoretical calculations of excited states in the complexes of gold and silver three-atom nanoclusters with carbon quantum nanodots are performed using the M062X...     

Screening of Synthetic Cathinones by Potentiometric Sensor Array and Chemometrics

This work demonstrates the analytical applicability of single ion-selective membranes (ISMs) and potentiometric sensor array to distinguish and detect cathinone derivatives. Potentiometric data from ISMs based on cation exchanger and varying content of calix[4]arene derivative were processed by principal component analysis (PCA). Such a combination of methods allowed discriminating various individual synthetic cathinones and their recognition from the mixture comprising primary amines (substituted amphetamines+aminoindane). Analytical parameters of ISM containing 1wt % of calix[4]arene derivative were sufficient to detect 1.0×10⁻⁴ mol.l⁻¹ 1-(4-fluorophenyl)-2-(ethylamino)butan-1-one and 2-(methylamino)-1-phenylbutan-1-one (buphedrone) in both model and saliva samples.     

Synthesis,Molecular Docking,and Hemorheological Activity of New 4-(Thien-2-yl)-3-aminopyridine-2(1H)-one Derivatives

Russian Journal of General Chemistry - On the basis of 4-(thien-2-yl)-3-aminopyridine-2(1H)-one, the corresponding chloroacetamide and condensed 1H-pyrido[2,3-b][1,4]oxazine-2(3H)-one were...     

Solvent Influence on Absorption Spectra and Tautomeric Equilibria of Symmetric Azomethine-Functionalized Derivatives: Structural Elucidation and Computational Studies

A new series of azomethine-functionalized compounds was synthesized from the condensation of 2-hydroxy-1,3-propanediamine and 2-thienylcarboxaldehydes in the presence of a drying agent. The derivatives were spectroscopically characterized by NMR, LC-MS, UV/Vis, IR and elemental analysis. Variable temperature ¹H-NMR (−60 to +60 °C) was performed to investigate the effect of solvent polarity; the capability of solvent to form H-bond was found to dramatically influencing the tautomerization process of the desired structures. The calculated thermochemical parameters (ΔH₂₉₈, ΔG₂₉₈ and ΔS₂₉₈) at DFT and MP2 levels of theory explained that 3 b exists in equilibrium with two tautomers. The basis of the electronic absorptions was pursued through Time-Dependent Density-Functional Theory (TD-DFT). Analysis of the structural surfaces was inspected and the molecular electrostatic potential (MEP) demonstrated that the three functionalized compounds were relatively analogous in the electronic distributions. Furthermore, the electrophilic and nucleophilic centers lying on the molecular surfaces were probably playing a key-role in stabilizing the compounds through the nonclassical C−H⋅⋅⋅π interactions and hydrogen bonding. The impact of solvent polarity on absorption spectra were investigated via solvatochromic shifts. For instance, compound 3 c displayed a gradual shift of the maximum absorption to the red area when the solvent polarity was increased, recording a 21 nm of bathochromic shift. In contrast, no significant solvent-effect on 3 a and 3 b was observed. The solvation relation was pursued between Gutmann's donicity numbers the experimental λ_max; exhibited almost positive linear performance with a minor oscillation, that ascribe to the possible weak interface between the molecules of solute and designated solvents. The bandgap energy of all products were assessed experimentally using optical absorption spectra following Tauc approach, giving −4.050 ( 3 a ), −3.900 ( 3 b ) and −3.210 ( 3 c ) eV. However, the ΔE were computationally figured out from TD-DFT simulation to be −4.258 ( 3 a ), −4.022 ( 3 b ) and −3.390 ( 3 c ) eV.