Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications,especially dye-sensitized solar cells

Research on Chemical Intermediates - A theoretical study on four organic dyes based on bis(4-hexyloxy)triphenylamine as donor and electron acceptor cyanoacrylic acid with a...     

Epidemiological models with quadratic equation for endemic equilibria—A bifurcation atlas

The existence and occurrence, especially by a backward bifurcation, of endemic equilibria is of utmost importance in determining the spread and persistence of a disease. In many epidemiological models, the equation for the endemic equilibria is quadratic, with the coefficients determined by the parameters of the model. Despite its apparent simplicity, such an equation can describe an amazing number of dynamical behaviors. In this paper, we shall provide a comprehensive survey of possible bifurcation patterns, deriving explicit conditions on the equation's parameters for the occurrence of each of them, and discuss illustrative examples.     

A thermodynamic approach with internal variables using Lagrange formalism. Part I: General framework

We present some reflections on the application of the Lagrangian formalism for continuous media locally uniform subjected to internal irreversible evolutions. The Lagrangian density, defined as the time derivative of a non-equilibrium thermodynamic potential, [Thermodynamics of Relaxation Processes using Internal variables within a Lagrange-formalism. P. Germain’s Anniversary Volume 2000. Contiuum Thermomechanics: the Art and Science of Modeling Matter’s Behaviour, 2000], contains all the symmetry properties of the system. The generalised Lagrange co-ordinates correspond to the state and internal variables of the time derivative of the generalised Gibbs potential. The latter being used within the framework of the De Donder’s method, must also account for the memory effect of the physical medium.This first part is devoted to the thermodynamic framework called the distribution of non-linear relaxations approach (DNLR) developed by C. Cunat on the basis of the generalised Gibbs’ relation.     

Stabilité du fibré tangent des surfaces de Del Pezzo

Sans résumé     

A short and efficient synthesis of 2′-deoxybenzo- and pyridoimidazole C-nucleosides

A short route to a series of 2′-deoxy-C-nucleosides featuring substituted nucleobases has been developed. The key step is the formation of the cyclized products following Mukaiyama's type amide coupling and a simple dehydration, starting from readily accessible synthons. The epimerization of the C1′-stereogenic center was avoided under mild and controlled conditions.     

A short and highly stereoselective synthesis of α-(2-aminothiazolyl)-C-nucleosides

A short route to novel α-(2-aminothiazolyl)-C-nucleosides has been developed. The key step was the high diastereoselective reduction of the hemiacetal intermediates using L-Selectride, which afforded the corresponding R-diols in quantitative yields. These diols were converted, after C4-C1 ring closure and protecting groups cleavage, to their corresponding free α-C-nucleosides.     

Solid state NMR characterization of formation of poly(ϵ‐caprolactone)/maghnite nanocomposites by in situ polymerization

Results of multinuclear MAS NMR spectroscopy are reported for poly (ε‐caprolactone)/maghnite nanocomposite formation, with ε‐caprolactone in situ polymerized in the presence of maghnite, a proton exchanged montmorillonite clay. Exfoliated and intercalated materials with different maghnite loading in the range 3–15 wt % were investigated. ¹H NMR evidences Brønsted acid hydroxyl groups in the silicate layers and shows that their broad signal at 7.6 ppm present in the parent clay disappears in the nanocomposite material. ²⁷Al MAS NMR results show that beside the hexacoordinated aluminum signal, two additional peaks corresponding to two different tetrahedral Al sites are present in the clay framework. The NMR signal intensity of only one of them was found to be affected in the nanocomposites compared with the parent maghnite, suggesting that these specific aluminum sites are the reactive ones at the initial stages of the polymerization. However almost no changes occurred in the ²⁹Si NMR spectra, confirming that the polymer grafting, as indicated earlier by atomic force microscopy, took place on the aluminum tetracoordinated sites rather than on the silicon sites. A mechanism of maghnite surface catalyzed polymerization of ε‐caprolactone was proposed, involving Brønsted and Lewis acid sites. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 3060–3068, 2007     

The reaction of tetralones with nitriles: a simple approach to the synthesis of new substituted benzo[h]quinazolines, benzo[f]quinazolines and dibenzo[a,i]phenanthridines

The one-pot reaction of 1-tetralone with nitriles in the presence of triflic anhydride affords in good yields 2,4-disubstituted 5,6-dihydrobenzo[h]quinazolines, which oxidation with DDQ leads to the corresponding benzo[h]quinazolines. 2-Tetralone undergoes identical process forming 1,3-disubstituted 5,6-dihydrobenzo[f]quinazolines. However, when the reaction of 2-tetralone is carried out with methylthiocyanate as nitrile, 5-methylthiotetrahydrodibenzo[a,i]phenanthridines are isolated in good yields. Easy transformations of the methylthio group offer possible access to a variety of substituted dibenzo[a,i]phenanthridines.