Theoretical diagnostic and prediction of physical properties of quaternary InGaAsP compound using artificial neural networks optimized by the Levenberg Maquardt algorithm

The quaternaries \(In_{1 - x} Ga_{x} As_{y} P_{1 - y}\) are the main promising elements for the fabrication of optoelectronic devices. The adjustment of their physical parameters is assumed by the change of the molar fraction \(x\) and \(y\). These parameters can be affected by the variation of temperature and pressure. To make the theoretical diagnosis of these materials, it is fundamental to know the energy gap ‘\(\varvec{E}_{\varvec{g}}\)’ and the lattice parameter ‘\(a\)’, over a wide range of chemical compositions \(0 \le x \le 0.47\) and \(0 \le y \le 1\), at different temperatures and pressures. We show that by using the Artificial Neural Network method optimized by the Levenberg Maquardt algorithm ANN-LM, it is possible to obtain results very close to the experiment. The scatter plot and error calculation show that the ANN-LM model provides more accurate values of the lattice parameter than those calculated by Vegard’s law. On the other hand, the energy gap values \(Eg (x, y, T)\) estimated, using the ANN-LM model, proved to be close to the experimental values that those calculated by the empirical equations. In addition, the ANN-LM method allowed us to estimate with great accuracy the values of the energy gap at different temperatures and pressures \(Eg (P, T)\). Our work provides crucial information on the physical properties of the quaternary without the use of approximations, and without taking into account the hypothesis of a perfect agreement between \(InGaAsP\) and \(InP\) substrate.     

Guidelines to design new spin crossover materials

This review focuses on new families of spin crossover (SCO) complexes based on polynitrile anions as new anionic ligands or on polyazamacrocycles as neutral macrocyclic ligands. We have shown that the structural and electronic characteristics (original coordination modes and high electronic delocalization) of the polynitrile anions can be tuned by slight chemical modifications such as substitution of functional groups or variation of the negative charge to design new discrete or polymeric SCO systems.In our ongoing work on the design of new molecular systems based on new ligands that can be fine-tuned via chemical modifications, another promising way which has been recently developed in our group concerns the use of new neutral polydentate ligands which are able to tune the ligand field energy around the metal centre. Here we report some recent original Fe(II) SCO complexes based on such polydentate ligands.     

Polynitrile anions as ligands: From magnetic polymeric architectures to spin crossover materials

The use of polynitrile anions as ligands (L) either alone or in combination with neutral co-ligands (L′) is a very promising and appealing strategy to get molecular architectures with different topologies and dimensionalities thanks to their ability to coordinate and bridge metal ions in many different ways. The presence of several potentially coordinating nitrile groups (or even other donor groups as –OH, –SH or –NH₂), their rigidity and their electronic delocalization allow the synthesis of original magnetic high dimensional coordination polymers with transition metals ions. Furthermore, these ligands have shown coordinating and bridging capabilities in novel discrete and polymeric bistable materials (materials showing original magnetic behaviours or spin crossover (SCO) transitions). Here we report an overview of the results obtained with some of these modified polynitrile ligands, showing their rich coordination chemistry and their crucial role in new molecular materials exhibiting unusual magnetic transitions.     

Mass spectrometry of nitrogen heterocycles:XI—Loss of HCN from indazole studied by 15N labelling

A small preference for the N-1 nitrogen atom is observed in the loss of HCN from the molecular ion of ¹⁵N labelled indazole. In addition there is a small isotope effect.     

Enhanced photocatalytic performance of CuAl2O4 nanoparticles spinel for dye degradation under visible light

Research on Chemical Intermediates - Environmental problems on a global scale have become more prominent with the population growth. For the removal of organic contaminants, the solar energy and...     

Preparative resolution of (±)-trans-1,2-diaminocyclohexane by means of preferential crystallization of its citrate monohydrate

Even if (±)-trans-1,2-diaminocyclohexane crystallizes as a conglomerate, its low melting point (?10 °C) and its sensitivity to light, CO₂, O₂, and moisture make this molecule difficult to resolve. It has been shown that the citrate monohydrate of this compound crystallizes as a stable conglomerate with a high thermal stability (up to 163 °C) with no drawbacks as to those listed above for the pure diamine. The crystal structure of this salt, resolved by single crystal X-ray diffraction, reveals structural features consistent with the thermal stability of this phase. Several preferential crystallization attempts (AS3PC) have been performed at a 100 ml scale and at a one liter scale in water with and without additives. Finally a productivity of 40 g per batch per liter of solvent per hour was achieved with a crude enantiomeric purity better than 90%. A simple recrystallization of the crude crops gives quantitatively the crystalline compound with an ee >99% proving the absence of partial solid solution at room temperature.     

Gas vacuoles formation during the dehydration of trehalose dihydrate: A Raman microspectroscopy approach

Dehydration of trehalose dihydrate implemented by slow heating (1 K min⁻¹), has been monitored by Raman microspectroscopy from 25 to 110°C directly on single crystals. Between 90 and 120°C, gas initially trapped in irregular macroscopic defects, reorganizes to form spherical vacuoles. The Raman analysis of these vacuoles highlights that the areas in vicinity of the defects are the first affected by the dehydration mechanisms. Indeed, the progressive amorphization of the crystal starts around these defects.     

Self-Hardening Hydrogel for Bone Tissue Engineering

Summary: We have developed a self-reticulating polymer based on silanized hydroxypropylmethylcellulose (Si-HPMC). The aim of this study was to determine whether this Si-HPMC hydrogel with or without calcium phosphate granules could represent a potential scaffold for bone tissue engineering. This study showed that Si-HPMC hydrogel didn't affect SaOS-2 and rat bone marrow cells viability. In addition, SaOS-2 cells are able to proliferate within Si-HPMC hydrogel containing or not calcium phosphate granules whereas Rat bone marrow cells proliferate only at the surface of calcium phosphate granules contained within Si-HPMC hydrogel. Finally, SaOS-2 cells seeded at the surface of reticulated Si-HPMC were not able to penetrate the hydrogel, while J774, a macrophage cells line, were able to move into the Si-HPMC hydrogel. These data indicate that Si-HPMC is a promissing scaffold for tissue engineering.     

Synthèses et applications des oxophosphonates en chimie organique

Synthesis and affliations of oxophosphonates in organic chemistry. This work devoted to oxophosphonates deals with three different series of compounds: the α-ketophosphonates, the β-ketophosphonates and finally the γ- and δ-ketophosphonates which were considered as one series of compounds. For each type of products, the various synthetic methods as well as their reactivity were presented. In the last part, we have developed different methods of reduction, nucleophilic addition and substitution reactions. Particular attention was focused on sulfur and nitrogen containing derivatives as well as fluorinated and chlorinated compounds.