NH<Subscript>3</Subscript>(CH<Subscript>2</Subscript>)<Subscript>5</Subscript>NH<Subscript>3</Subscript>BiCl<Subscript>5</Subscript>: an efficient and recyclable catalyst for the synthesis of benzoxazole,benzimidazole and benzothiazole heterocycles

In this work, the condensation of aromatic aldehydes with different two-substituted aniline catalyzed by NH₃(CH₂)₅NH₃BiCl₅ as heterogeneous and recyclable catalyst was reported. It was demonstrated that NH₃(CH₂)₅NH₃BiCl₅ can act as an efficient and active catalyst and is reusable for six runs without a significant loss of their catalytic activity. Simple preparation of the catalyst, high catalytic activity and good reusability are noteworthy advantages of this catalytic system in the synthesis of benzoxazole, benzimidazole and benzothiazole heterocycles at room temperature under solvent-free conditions.     

Crystal structure of mixed rubidium–ammonium hydrogen sulfate Rb0.7(NH4)0.3HSO4 at room temperature

The structure of Rb_0.7(NH₄)_0.3HSO₄ has been determined by X-ray analysis. The mixed compound crystallizes in the monoclinic space group P2₁/n with unit cell parameters a = 14.374(6) Å, b = 4.618(6) Å, c = 14.412(2) Å, = 118.03(2)°, V = 844.4(4) ų, and D _cal = 1.536 g cm^–3 for Z = 8. The mixed compound Rb_0.7(NH₄)_0.3HSO₄ is a chain-based structure. The Rb⁺ and NH₄ ⁺ cations are intercalated between chains, formed of HSO₄ ^- groups linked with OHO hydrogen-bonding. Rb_0.7(NH₄)_0.3HSO₄ presents a new type of structural arrangement different from those of pure RbHSO₄ and NH₄HSO₄.     

Dicalcium phosphate dehydrate DCPD as a highly efficient and reusable catalyst for Knoevenagel condensation

We have described the catalytic activities of dicalcium phosphate dihydrate (DCPD) in the condensation reaction of various substituted benzaldehydes with active methylene compound malononitrile. The influences of reaction conditions on the corresponding catalytic behavior have been investigated. The results showed that the DCPD exhibited high catalytic activity and versatility and that it can be recycled without significant loss of its activity for the condensation reactions, which shows the material is a promising new type of heterogeneous catalyst for the condensation reactions. Meanwhile, the catalytic results of DCPD compared favorably with those of other materials for Knoevenagel reactions reported previously.     

A <Emphasis Type="Italic">k</Emphasis>-nearest neighbor classification of hERG K<Superscript>+</Superscript> channel blockers

A series of 172 molecular structures that block the hERG K⁺ channel were used to develop a classification model where, initially, eight types of PaDEL fingerprints were used for k-nearest neighbor model development. A consensus model constructed using Extended-CDK, PubChem and Substructure count fingerprint-based models was found to be a robust predictor of hERG activity. This consensus model demonstrated sensitivity and specificity values of 0.78 and 0.61 for the internal dataset compounds and 0.63 and 0.54 for the external (PubChem) dataset compounds, respectively. This model has identified the highest number of true positives (i.e. 140) from the PubChem dataset so far, as compared to other published models, and can potentially serve as a basis for the prediction of hERG active compounds. Validating this model against FDA-withdrawn substances indicated that it may even be useful for differentiating between mechanisms underlying QT prolongation.     

State-to-state dissociation–recombination and chemical exchange rate coefficients in excited diatomic gas flows

In this paper, simple analytical state-to-state rate coefficients for the dissociation–recombination and chemical exchange reactions are presented on the basis of kinetic theory in nonequilibrium excited diatomic gases. They take into account the excited vibrational and electronic states of the chemical species and are expressed according to the preferential character of the chemical reactions. Evolution of these rate coefficients varying according to the translational temperature, bringing into play molecules CO and C₂, are discussed.     

A state-of-the-art review of the X-FEM for computational fracture mechanics

This paper presents a review of the extended finite element method X-FEM for computational fracture mechanics. The work is dedicated to discussing the basic ideas and formulation for the newly developed X-FEM method. The advantage of the method is that the element topology need not conform to the surfaces of the cracks. Moreover, X-FEM coupled with LSM makes possible the accurate solution of engineering problems in complex domains, which may be practically impossible to solve using the standard finite element method.     

Two new alkaloids from Narcissus serotinus L

The Amaryllidaceae family is well known for the presence of an exclusive group of alkaloids with a wide range of biological activities. Narcissus serotinus L. is a plant belonging to this family and its geographical distribution is mainly located along the Mediterranean coast. In the present work, specimens collected near Casablanca (Morocco) were used to study the alkaloid content of this species. Starting with 350 g of the whole plant we used standard extraction and purification procedures to obtain fractions and compounds for GC-MS and NMR analysis. As well as five known alkaloids, we isolated two new compounds: 1-O-(3′-acetoxybutanoyl)lycorine and narseronine. The latter has been previously published, but with an erroneous structure.     

Solution approaches for the multiobjective stochastic programming

We survey in this paper various solution approaches for multiobjective stochastic problems where random variables can be in both objectives and constraints parameters. Once a problem requires a stochastic formulation, a first step consists in transforming the problem into its deterministic formulation. We propose to classify and evaluate such transformations with regards to the many proposed concepts of efficiency. The paper addresses also some applications of the multiobjective stochastic programming models.