Intelligence Way from Eco-friendly Synthesis Strategy of New Heterocyclic Pyrazolic Carboxylic α-Amino Esters

The α-amino acid derivatives constitute a class of compounds of particular medicinal and synthetic attention and considerable interest has been devoted to their synthesis in recent years. In the present work, we develop the computational study of the synthesis reaction of new pyrazolyl α-amino esters derivatives using the Gaussian 09 based on the DFT/B3LYP density functional theory method, with the base 6-31G(d, p) to ensure the possibility of carrying out these reactions within the laboratory of synthesis. Indeed, this research has encouraged us to establish an economical synthesis strategy of these products in overall yields of 73.5% to 87% to have access to new active biomolecule through the O-alkylation reaction between methyl α-azidoglycinate N-benzoylated and primary pyrazole alcohols[(3,5-dimethyl-1H-pyrazol-1-yl)methanol, (1H-pyrazol-1-yl)methanol and (3-ethoxy-5-methyl-1H-pyrazol-1-yl)methanol] under different operating conditions. The structure of the prepared heterocyclic systems was characterized by conventional spectroscopic techniques, like ¹H NMR, ¹³C NMR, and MS. The results revealed that the experimental study is in good correlation with the computational one.     

Effects of irradiation in combination with waxing on the essential oils in orange peel

The study evaluated the effects of waxing and irradiation dose on the essential oils in orange peel. Mature oranges (Maroc late) waxed or unwaxed were treated with 0–2 kGy radiation. Volatiles in the peel were extracted and analyzed by G.C. D-limonene was significantly lower (P0.05) in waxed oranges; levels in samples treated with 2 kGy were higher than those treated with 0 or 1 kGy. Linalool, methyl anthranilate and 3.7-dimethyl-2.6-octadienal decreased as the dose increased. The analysis of variance indicates that only linalool was influenced by post-irradiation storage time. The level of this compound increased with storage time.     

Phenolic compounds and the colour of oranges subjected to a combination treatment of waxing and irradiation

The effects of waxing, irradiation dose and storage on phenolics and colour of irradiated oranges were investigated. Mature oranges (Maroc late) waxed or unwaxed were treated with 0, 1 or 2 kGy radiation and stored up to 9 weeks at 20°C and 40–50% r.h. Colour of the oranges, total phenols and flavones in the peel were measured. Phenolic compounds increased with irradiation dose and storage time. Hue angle, value and chroma of the orange colour were more affected by waxing and storage time than the irradiation treatment. Changes in the phenolic compounds were linked with changes in the redness and saturation of the orange colour. Irradiation stimulated synthesis of flavones; waxing controlled changes induced by irradiation.     

Simple and efficient synthesis of racemic 2-(tert-butoxycarbon-ylamino)-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid, a new derivative of β-(1,2,4-triazol-1-yl)alanine

A simple synthetic approach to racemic N-tert-butyloxycarbonyl-2-methyl-3-(1H-1,2,4-triazol-1-yl)alanine (5) in four steps and 68% overall yield starting from oxazoline derivative 1 is reported. This synthesis involves the alkylation of 1H-1,2,4-triazole with an O-tosyloxazoline derivative, followed by an oxazoline ring-opening reaction and oxidation of the N-protected β?aminoalcohol by potassium permanganate.     

Synthesis of new racemic α-heterocyclic α,α-diaminoesters and α-aminoester carboxylic

New racemic α-aminoester and α,α-diaminoesters derivatives were synthesized by nucleophilic substitution of methyl α-azido glycinate N-benzoylated with 3-amino-1,2,4-triazole, 2-tetrahydrofuran-2-ylmethan-amine and 2-methyl quinolin-4-amine.     

Raman study of a photochromic diarylethene molecule: a combined theoretical and experimental study

In this paper, the photochromic reaction of the 1,2‐bis(5′‐ethoxy‐2′‐(2″‐pyridyl) thiazolyl) compound (named DE) was studied by ultraviolet–visible absorption and various Raman spectroscopies associated with density functional theory calculations. To explain the growth of the visible absorption spectrum when the compound is irradiated with ultraviolet light, we suggest the existence of several conformations of the colored form. We also studied the vibrational spectroscopic properties of DE in different conditions such as powder, thin solid film, or in gold nanorods colloidal solutions. This compound is found photochromic in all these conditions. The theoretical Raman spectra of the open and closed forms reproduce fairly well the experimental data and help the complete assignment of the observed bands. Copyright © 2013 John Wiley & Sons, Ltd.     

Multilayer Heisenberg models: linear spin wave analysis

The effect of the interlayer and intralayer anisotropies on the energy gap and sublattice magnetization is investigated using the linear spin wave theory for multilayer Heisenberg models with odd number of coupled layers. In the isotropic case, such systems exhibit a long-range order and no energy gap, while, in the anisotropic case, they are still ordered and the energy gap opens for certain anisotropies.     

Magnetocaloric Effect in Anisotropic Mixed Spin ½—1 System: Pair Approximation Method

We use the Pair Approximation method to analyze the magnetic and magnetocaloric behaviors of diluted mixed spin ${\rm S_A}$=1 and spin ${\rm S_B}$=1/2 with the anisotropic Heisenberg model, on a cubic lattice with coordination number $z$=6. Our system is described in presence of an external magnetic field; the phase diagram and thermodynamic properties related to the concentration of magnetic atom (A or B) and the single ion anisotropy are constructed and discussed. Special attention is paid to magnetocaloric properties provided by isothermal entropy change as well as the cooling capacity. These cooling power keys are plotted and discussed as a function of interaction anisotropy and magnetic component concentration of two sublattices ions A and B. Numerical results show a double peak structure in the entropy change curve and the inverse magnetocaloric effect related to the presence of the negative single-ion anisotropy.