Binuclear copper(II) complex with 2-imidazolylbenzothiazole and bridged chloride ligands

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Asynchronous parametric excitation: validation of theoretical results by electronic circuit simulation

Nonlinear Dynamics - A validation of recent theoretical results on the stability effects of asynchronous parametric excitation is presented. In particular, the coexistence of both resonance and...     

Synthesis of Ultra-High Molecular Weight Polyolefins of Regular Structure in Octafluorobutane Medium

Russian Journal of Applied Chemistry - The suspension polymerization in octafluorobutane, initiated by Ziegler–Natta catalyst system, has been used to synthesize ultra-high molecular weight...     

Lewis acid stabilized group 13–15 element analogs of ethylene

Stabilization of hydrogen-substituted group 13–15 compounds H₂EE′H₂ (E = B, Al, Ga; E′ = P, As, Sb) by Lewis acids is considered at B3LYP/def2-TZVP, B3LYP-D3/def2-TZVP and M06-2X/def2-TZVP levels of theory. It is shown, that for many Lewis acids additional reactivity beyond the DA complex formation with H₂EE′H₂ monomer is expected. In case of complexation with E(C₆F₅)₃, F/H exchange reactions with group 13 bound hydrides are predicted to be exothermic and accompanied by the activation energies which are smaller than dissociation of the complex into components. In case of complex formation with transition metal (TM) carbonyls, additional O → Al, TM–C → Al interactions are observed, which in several cases lead to cyclic structures. The most promising candidates for the experimental studies have been identified. Synthetic approaches to the most promising LA-only stabilized compounds are recommended.     

3-Fluoroalkyl (CF3, CHF2, CH2F) Cyclobutane-Derived Building Blocks for Medicinal Chemistry: Synthesis and Physicochemical Properties

Synthesis and physicochemical characterization of all possible cis- and trans-1,3-disubstituted cyclobutane-derived amines and carboxylic acids bearing mono-, di- and trifluoromethyl groups at the C-3 position is disclosed. Tetramethylammonium fluoride (TMAF)- or morpholinosulfur trifluoride (Morph-DAST)-mediated nucleophilic fluorination of appropriate cis- and trans-diastereomeric substrates was used as the key step for the preparation of CH₂F- and CHF₂-substituted derivatives. To obtain the corresponding cis- and trans-isomeric CF₃-substituted derivatives, resolution of known 3-(trifluoromethyl)cyclobutanecarboxylic acid (obtained as a mixture of diastereomers) was applied. The proposed procedures were suitable for the preparation of corresponding fluoroalkyl-substituted cyclobutane-derived amines and carboxylic acids on up to 50 g scale. All 12 building blocks obtained were characterized by measuring dissociation constants (pK_a) and lipophilicities (LogP, for model derivatives) to evaluate the effect of the fluoroalkyl substituents on their physicochemical properties relevant to further drug discovery applications.     

ChemInform Abstract: Explaining Stability of Transition Metal Carbides — and Why TcC Does Not Exist.

The formation of transition metal (M) carbides M_xC_y and trends of their stability are systematically investigated using the USPEX code within the DFT.     

Parametric analysis of the oscillatory solutions to stochastic differential equations with the Wiener and Poisson components by the Monte Carlo method

Using the Monte Carlo method, we address the influence of the Wiener and Poisson random noises on the behavior of oscillatory solutions to systems of stochastic differential equations (SDEs). For the linear and Van der Pol oscillators, we study the accuracy of estimates of the functionals of numerical solutions to SDEs obtained by the generalized explicit Euler method. For a linear oscillator, we obtain the exact analytical expressions for the mathematical expectation and the variance of the SDE solution. These expressions allow us to investigate the dependence of the accuracy of estimates of the solution moments on the values of SDE parameters, the size of meshsize, and the ensemble of simulated trajectories of the solution. For the Van der Pol oscillator, we study the dependence of the frequency and the damping rate of the oscillations of the mathematical expectation of SDE solution on the values of parameters of the Poisson component. The results of the numerical experiments are presented.     

On disjunctions of algebraic sets in completely simple semigroups

A semigroup S is called an equational domain if any finite union of algebraic sets over S is algebraic. We give some necessary and su?cient conditions for a completely simple semigroup to be an equational domain.