Host-guest inclusion complex between β-cyclodextrin and paeonol: A theoretical approach

Host-guest interactions of β-cyclodextrin (β-CD) with paeonol (PAE) were simulated using semi-empirical PM3 and both ONIOM2 [(B3LYP/6-31G*:PM3), (HF/6-31G*:PM3)] methods. The results obtained with PM3 method clearly indicate that the complexes formed are energetically favored with or without solvent, the model 1 (PAE entering into the cavity of β-CD from its wide side by OCH3 group) is found more favored than the model 2 (PAE entering into the cavity of β-CD from its wide side by COCH3 group). Finally, natural bonding orbital (NBO) analysis was performed based on ONIOM2 optimized complexes to quantify the donor–acceptor interactions between PAE and β-CD.     

Volumetric,Ultrasonic and Viscosimetric Studies for the Binary Mixture (1, 4-Dioxane + Water) at T = (295.15, 298.15, 301.15, 304.15, 307.15, 310.15 and 313.15) K

Journal of Solution Chemistry - Density, speed of sound and viscosity data for the binary mixtures (1,4-dioxane (1)?+?water (2)), were measured over the whole composition range at...     

Synthesis,Antibacterial, and Antifungal Activities of Imidazo[2,1-c][1,2,4]triazoles and 1,2,4-Triazolo[4,3-a]pyrimidinones

A straightforward method has been developed for the synthesis of 1-phenyl-imidazo [2,1-c][1,2,4]triazole derivatives 5a–j and 1-phenyl-[1,2,4]triazolo[4,3-a]pyrimidinones derivatives 6a–g starting from 5-amino-1-phenyl[1,2,4]triazole and p-toluenesulfonic acid (PTSA). This methodology affords a number of 1-phenyl-imidazo [2,1-c][1,2,4]triazoles 5a–j and 1-phenyl-[1,2,4]triazolo[4,3-a]pyrimidinones 6a–g in reasonable yields and short reaction times. The structures of all new compounds were elucidated using infrared, ¹H and ¹³C NMR, and high-resolution mass spectrometry. Some of the newly synthesized compounds were screened for their antimicrobial activity.

[Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications ^® for the following free supplemental resource(s): Full experimental and spectral details.]     

Biodiesel Production by Single and Mixed Immobilized Lipases Using Waste Cooking Oil

Biodiesel is one of the important biofuels as an alternative to petroleum-based diesel fuels. In the current study, enzymatic transesterification reaction was carried out for the production of biodiesel from waste cooking oil (WCO) and experimental conditions were optimized, in order to reach maximum biodiesel yield. Bacillus stearothermophilus and Staphylococcus aureus lipase enzymes were individually immobilized on CaCO₃ to be used as environmentally friendly catalysts for biodiesel production. The immobilized lipases exhibited better stability than free ones and were almost fully active after 60 days of storage at 4 °C. A significant biodiesel yield of 97.66 ± 0.57% was achieved without any pre-treatment and at 1:6 oil/methanol molar ratio, 1% of the enzyme mixture (a 1:1 ratio mixture of both lipase), 1% water content, after 24 h at 55 °C reaction temperature. The biocatalysts retained 93% of their initial activities after six cycles. The fuel and chemical properties such as the cloud point, viscosity at 40 °C and density at 15 °C of the produced biodiesel complied with international specifications (EN 14214) and, therefore, were comparable to those of other diesels/biodiesels. Interestingly, the resulting biodiesel revealed a linolenic methyl ester content of 0.55 ± 0.02% and an ester content of 97.7 ± 0.21% which is in good agreement with EN14214 requirements. Overall, using mixed CaCO₃-immobilized lipases to obtain an environmentally friendly biodiesel from WCO is a promising and effective alternative for biodiesel production catalysis.     

Crystal structure,NMR study,dielectric relaxation and AC conductivity of a new compound [Cd3(SCN)2Br6(C2H9N2)2]n

The crystal structure, the ¹³C NMR spectroscopy and the complex impedance have been carried out on [Cd₃(SCN)₂Br₆(C₂H₉N₂)₂]_n. Crystal structure shows a 2D polymeric network built up of two crystallographically independent cadmium atoms with two different octahedral coordinations. This compound exhibits a phase transition at (T=355±2 K) which has been characterized by differential scanning calorimetry (DSC), X-rays powder diffraction, AC conductivity and dielectric measurements. Examination of ¹³C CP/MAS line shapes shows indirect spin–spin coupling (¹⁴N and ¹³C) with a dipolar coupling constant of 1339 Hz. The AC conductivity of this compound has been carried out in the temperature range 325–376 K and the frequency range from 10⁻² Hz to 10 MHz. The impedance data were well fitted to two equivalent electrical circuits. The results of the modulus study reveal the presence of two distinct relaxation processes. One, at low frequency side, is thermally activated due to the ionic conduction of the crystal and the other, at higher frequency side, gradually disappears when temperature reaches 355 K which is attributed to the localized dipoles in the crystal. Moreover, the temperature dependence of DC-conductivity in both phases follows the Arrhenius law and the frequency dependence of σ(ω,T) follows Jonscher's universal law. The near values of activation energies obtained from the conductivity data and impedance confirm that the transport is through the ion hopping mechanism.     

Pressure effects on electroosmotic flow of power-law fluids in rectangular microchannels

In this paper, the fully developed electroosmotic flow of power-law fluids in rectangular microchannels in the presence of pressure gradient is analyzed. The electrical potential and momentum equations are numerically solved through a finite difference procedure for a non-uniform grid. A complete parametric study reveals that the pressure effects are more pronounced at higher values of the channel aspect ratio and smaller values of the flow behavior index. The Poiseuille number is found to be an increasing function of the channel aspect ratio for pressure assisted flow and a decreasing function of this parameter for pressure opposed flow. It is also observed that the Poiseuille number is increased by increasing the zeta potential. Furthermore, the results show that an increase in the flow behavior index results in a lower flow rate ratio, defined to be the ratio of the flow rate to that of a Newtonian fluid at the same conditions. Moreover, whereas the flow rate ratio in the presence of an opposed pressure gradient is smaller than that of a favorable pressure force for shear thinnings, the opposite is true for shear-thickening fluids.     

Multidimensional modeling of the stenosed carotid artery: A novel CAD approach accompanied by an extensive lumped model

This study describes a multidimensional 3D/lumped parameter(LP) model which contains appropriate inflow/outflow boundary conditions in order to model the entire human arterial trees. A new extensive LP model of the entire arterial network(48 arteries) was developed including the effect of vessel diameter tapering and the parameterization of resistance, conductor and inductor variables. A computer aided-design(CAD) algorithm was proposed to effciently handle the coupling of two or more 3D models with the LP model, and substantially lessen the coupling processing time. Realistic boundary conditions and Navier–Stokes equations in healthy and stenosed models of carotid artery bifurcation(CAB) were used to investigate the unsteady Newtonian blood flow velocity distribution in the internal carotid artery(ICA). The present simulation results agree well with previous experimental and numerical studies. The outcomes of a pure LP model and those of the coupled 3D healthy model were found to be nearly the same in both cases. Concerning the various analyzed 3D zones, the stenosis growth in the ICA was not found as a crucial factor in determining the absorbing boundary conditions.This paper demonstrates the advantages of coupling local and systemic models to comprehend physiological diseases of the cardiovascular system.     

Stereoselective total synthesis of (+)-β-conhydrine from d-mannitol

An asymmetric synthesis of the piperidine alkaloid (+)-β-conhydrine has been developed starting from (R)-protected glyceraldehyde as the chiral precursor using Barbier allylation, azide nucleophilic substitution, and ring-closing metathesis as the key steps.     

Étude de la consistance d'un algorithme stochastique dans un cadre mélangeant

This Note is devoted to the study of the consistency of a stochastic algorithm having for object the estimates of a parameter under strong mixing assumption. To cite this article: A. Ait Saidi, A. Dahmani, C. R. Acad. Sci. Paris, Ser. I 340 (2005).