1,1′‐Diethyl‐4,4′‐bipyridine‐1,1′‐diium bis(1,1,3,3‐tetracyano‐2‐ethoxypropenide): multiple C—H...N hydrogen bonds form a complex sheet structure

In the title salt, C₁₄H₁₈N₂²⁺·2C₉H₅N₄O⁻, the 1,1′‐diethyl‐4,4′‐bipyridine‐1,1′‐diium dication lies across a centre of inversion in the space group P2₁/c. In the 1,1,3,3‐tetracyano‐2‐ethoxypropenide anion, the two independent –C(CN)₂ units are rotated, in conrotatory fashion, out of the plane of the central propenide unit, making dihedral angles with the central unit of 16.0 (2) and 23.0 (2)°. The ionic components are linked by C—H...N hydrogen bonds to form a complex sheet structure, within which each cation acts as a sixfold donor of hydrogen bonds and each anion acts as a threefold acceptor of hydrogen bonds.     

Zonal spherical function on the Lie ball in ℂn

In this paper, we give the explicit formula for the zonal spherical function on the Lie ball in ?ⁿ.     

Selective gas-phase hydrogenation of benzaldehyde in the presence of Ni-, Co- and Fe-doped BaCuO2 delafossites: effect of metal substituent on the production of benzyl alcohol

Research on Chemical Intermediates - Delafossite mixed metal oxides of the form BaCuO2 and BaCu1M1?xO2 (M?=?Ni, Fe and Co) were successfully synthesized following a sol–gel...     

Wild Olive Oil as a Novel and Sustainable Feedstock for Biodiesel Production: Overviewed Various Feedstock,Methodologies and Reaction Mechanisms of Different Catalysts

Catalysis Surveys from Asia - The over-consumption of petroleum fuel due to the progressive increase in population, transportation, industrialization, modernization as well as improvement in the...     

In silico drug design and molecular docking of novel amidophosphonates and sulfamidophosphonates as inhibitors of urokinase-type plasminogen activator

Cancer is one of the most serious health problems worldwide, affecting individuals from different sexes, ages, and races. However, the most frequent cancer types in the world are lung, prostate, stomach, colorectal, and esophagus in men; and breast, lung, stomach, colorectal and cervical in women. Currently, the search for new active substances used in oral targeted therapies are legitimate and opens up the possibility of an "ambulatory shift" in cancer treatment. In order to design anti-tumor drug candidates endowed with oral bioavailability, we studied trough an in silico approach the oral bioavailability of newly synthesized biomolecules; α-sulfamidophosphonates and α-amidophosphonates as well as their mechanism of action on the new target urokinase-type plasminogen activator (uPA). The studied compounds have been found to meet the five criteria of. Lipinski's rule. The Osiris, Molinspiration and SWISS/ADME calculations related to the compounds (1d, 2a) have shown that these compounds could be good candidates for interacting with the different targets, they have convincing characteristics in relation to the standard drug used. It can be concluded that these compounds are biologically important and possessing molecular properties desirable for being a drug candidate for oral use.The molecular docking results of the studied compounds revealed a good ligand-target interactions, the compounds (1d, 2a) presented a possibility of interacting as an inhibitor of the anticancer target: urokinase-type plasminogen activator (uPA).     

A macroion correlation effect on the structure of charged stabilized colloidal suspensions: a self-consistent integral equation study

Using the mean field Poisson–Boltzmann (PB) and the Ornstein–Zernike (OZ) integral equation theories, we have determined the macroions effective interactions and the structure of charged stabilized colloidal suspension for a large charge range of macroion and screening parameter values. The renormalized parameters are calculated by solving the PB equation written in the framework of the modified Jellium model. The structures have been determined by solving the OZ equation coupled with a self-consistent integral equation, which is related to the Verlet’s modified closure. Our results of the effective parameters are in good agreement with the experimental data, also the structure presents acceptable improvement compared to the Monte Carlo simulation data, against the HNC structure results, PACS: 61.20 Gy, 82.70 Dd, and 82.70 Kj.     

Numerical solution of nonlinear and non-isothermal general rate model of reactive liquid chromatography

Abstract

A nonlinear general rate model (GRM) of liquid chromatography is formulated to analyze the influence of temperature variations on the dynamics of multi-component mixtures in a thermally insulated liquid chromatographic reactor. The mathematical model is formed by a system of nonlinear convection–diffusion reaction partial differential equations (PDEs) coupled with nonlinear algebraic equations for reactions and isotherms. The model equations are solved numerically by applying a semi-discrete high-resolution finite volume scheme (HR-FVS). Several numerical case studies are conducted for two different types of reactions to demonstrate the influence of heat transfer on the retention time, separation, and reaction. It was found that the enthalpies of adsorption and reaction significantly influence the reactor performance. The ratio of density time heat capacity of solid and liquid phases significantly influences the magnitude and velocity of concentration and thermal waves. The results obtained could be very helpful for further developments in non-isothermal reactive chromatography and provide a deeper insight into the sensitivity of chromatographic reactor operating under non-isothermal conditions.