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The article claims that an effective use of the findings from a study of innovation in the reproduction process may result from revising the role of regions in the spatial diffusion of innovations. Regions are mostly able to develop actively various forms of cooperation, including ones with neighboring territories and foreign companies when these processes are systematically coordinated by the government and serve the interests of the entire Federation and not just individual regions with objective benefits or special investment support from the government. Converting regions into the drivers of innovative development will require expanding their powers at least to the level stated in the Constitution of the Russian Federation as equal subjects of the Federation, obliged and able to guarantee the extended innovative development of an area. There is a need in elaborating, deliberating and implementing a national (federative) plan of innovative development of the country that will involve all federal subjects, municipalities, and market agents by selecting programs and business projects on a competitive basis. Economic science aims at formulating ways and methods to restore and strengthen the innovation-renovated manufacturing status of Russia - by consolidating the community through systematic modernization, organizing innovatively active population, rationally distributing innovation powers and available resources among all the parties to socio-economic and social relationships

The article presents the results of a study of regional differences in spatial bank distribution between Moscow, Russian federal districts, subjects of the Federation and their capitals. We define three-stages of fluctuations in the number of banks in a region. Using an example of the Siberian Federal District, we characterize each step fixing real institutional changes in power, particularly the state participation in the banking sector, as follows: liquidation of captive banks owned by regional authorities and reduced focalization of banks in regions. We test the hypothesis for a positive connection between the regional economic potential (according to its GRP) and the allocation of regional banks and branches of Moscow banks. The article describes the features relative to the existing hierarchy of regional financial centers and factors explaining the reasons why such centers emerge outside the capital. Despite the financial institutions concentrated in Moscow, regional financial centers have also evolved. It means that some metropolitans attributes are somewhat present in other cities besides Moscow.

This article systematizes the objectives for the state regulation of regional development. We describe an ideal multiregional system model and analyze the barriers to an efficient regulation of regional development. We formulate approaches to evaluating the impact that a public socio-economic policy has on regional development. Here we propose a concept for coordinating macroeco-nomic and long-term regional solutions following the transfer of defining scenario conditions over the levels of the territorial hierarchy of the economy. We present a framework and structure for the four-level system of hierarchical calculation that assemble the outline of inter-level and horizontal data flows of incoming, defining and estimate indicators. As for the eastern regions of Russia, we provide a roadmap segment for transferring macroeconomic scenario conditions to the federal subject level and some test results

Selenium containing amino acids are known to play numerous key biological roles in various life-supporting processes. In the current theoretical investigation DFT(B3LYP) and MP2 methods are used to study the gas phase conformers of the selenomethionine molecule in view of their relative stabilities, theoretically predicted harmonic frequencies, HOMO-LUMO energy gaps, rotational constants, and dipole moments. The number and type of intramolecular H-bond interactions existing in the selenomethionine conformers, which play key roles in determining the energy of the conformers, are also analyzed. The predicted geometries as well as the relative stabilities of the conformers suggest that the structural aspects and energies of the conformers may depend on the level of theory and the size of the basis set used. A comparison of the vibrational frequencies furnished in this study with the previous experimental and theoretical results obtained at MP2/6-31++G( d , p ) and B3LYP/6-311++G( d , p ) levels promotes the interpretation of the vibrational spectroscopy data on biologically relevant molecules.

The structural characterization of fused thiazolopyrimidine 1 (C₂₄H₂₄N₂O₄S) is performed using the single crystal X-ray study, the DFT calculation, and the Hirshfeld surface analysis. The molecular packing of the crystal is mainly stabilized by C-H…O and C-H…p interactions. A DFT calculated HOMO-LUMO energy gap of 3.90 eV indicates a high kinetic stability of the compound. The 3D Hirshfeld surfaces and the associated 2D fingerprint plots are investigated for short contact interactions. The relative contribution of different interactions to the Hirshfeld surface indicates that the H…H, C…H, and O…H contacts account for about 83.4% of the total Hirshfeld surface area.

The titled imidazo compound can exist as three tautomers: OH, CH, and NH forms. Firstly, the OH tautomer is produced, which can be tautomerized to the CH and NH tautomers via the intramolecular-proton transfer. Herein, employing density functional theory and handling the solvent effects with the PCM model, the structural parameters, energy behavior, and also tautomerization mechanism of the tautomers are investigated. Based on the DFT results and the obtained-AIM parameters, the CH tautomer is considered to be the most stable one. Also, the CH tautomer is a kinetically and thermodynamically controlled product in tautomerization of the OH tautomer in a methanol solution.

The mechanism to generate azomethine ylide from formaldehyde and glycine is systematically investigated. The density functional theory at the B3LYP/6-311++G(d,p) level is employed for both geometry optimization and single point energy calculation. Our results indicate that two possible pathways can lead to the generation of the carbinolamine intermediate with a favorable step-wise pathway. However, as for the step to form azomethine ylide, a concerted elimination of water and carbon dioxide is preferred. This calculation result is totally different from the widely accepted revised Rizzi mechanism.

A time dependent quantum-mechanical QM study is performed on the Cl + CH₄ → HCl + CH₃ reaction, using a pseudotriatomic ab initio based surface. Probabilities present some clear peaks versus t, which we assign to transition state resonances where the light H atom oscillates between heavy Cl and CH₃ groups. For ground-state reactants, the reactivity is of quantum origin. The reaction occurs through an abstraction mechanism, following both direct and an indirect mechanisms. The calculations show the participation of a short-lived collision complex in the microscopic reaction mechanism. This theoretical result and other oscillating properties found here could, however, be related to the existence of resonance for the production of HCl, as suggested by experimentalists.

The unassigned configurations of a toxic metabolite to mammals extracted from Neosartorya fischeri (fischerin) in C19, C20, C21, and C22 are assigned as R, R, R, and S, respectively. In this assignment, the extensive ab initio calculations followed by chemical shift computations are performed. Computed chemical shifts are correlated to experimental ones in order to find the correct configuration shown here.

The titled molecule 4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]-N-methylthiazol-2-amine (C₁₇H₂₂N₂S) is synthesized and characterized by ¹H NMR, ¹³C NMR, IR, and X-ray single crystal determination. The compound crystallizes in the monoclinic space group P 2₁/ c with a = 6.3972(4) Å, b = 9.4988(6) Å, c = 26.016(2) Å and β = 93.496(7)°. In addition to the molecular geometry from the X-ray determination, vibrational frequencies and gauge, including the atomic orbital (GIAO), ¹H and ¹³C NMR chemical shift values of the titled compound in the ground state are calculated using the density functional (B3LYP) method with 6-31G( d ), 6-31++G(d,p) and 6-311+G(2d,p) basis sets. The calculated results show that the optimized geometries can well reproduce the crystal structure. Moreover, the theoretical vibrational frequencies and chemical shift values show good agreement with the experimental values. The predicted nonlinear optical properties of the titled compound are greater than those of urea. DFT calculations of the molecular electrostatic potentials and frontier molecular orbitals of the titled compound are carried out at the B3LYP/6-31G(d) level of theory.