Structure of \mathrm {Gal}(\mathbb {k}_2^{(2)}/\mathbb {k}) for some fields \mathbb {k}=\mathbb {Q}(\sqrt{2p_1p_2},i) with \mathbf {C}l_2(\mathbb {k})\simeq (2, 2, 2)

Let \(p_1 \equiv p_2 \equiv 5\pmod 8\) be different primes. Put \(i=\sqrt{-1}\) and \(d=2p_1p_2\) , then the bicyclic biquadratic field \(\mathbb {k}=\mathbb {Q}(\sqrt{d},i)\) has an elementary abelian 2-class group of rank \(3\) . In this paper we determine the nilpotency class, the coclass, the generators and the structure of the non-abelian Galois group \(\mathrm {Gal}(\mathbb {k}_2^{(2)}/\mathbb {k})\) of the second Hilbert 2-class field \(\mathbb {k}_2^{(2)}\) of \(\mathbb {k}\) . We study the capitulation problem of the 2-classes of \(\mathbb {k}\) in its seven unramified quadratic extensions \(\mathbb {K}_i\) and in its seven unramified bicyclic biquadratic extensions \(\mathbb {L}_i\) .     

Formulation and Optimization by Experimental Design of Low-Fat Mayonnaise Based on Soy Lecithin and Whey

The main objective of this study is to develop a new formula for a diet mayonnaise-like sauce without cholesterol. Emulsifying power is provided by the use of soy lecithin and the total fat content was limited to 16%. Droplet size measurement of employed mayonnaise samples at different times show that the largest diameter of fat does not exceed 18.5 µm with a yield stress of 56.1 Pa. Results of stability to centrifugation reveal that the absence of the supernatant oily layer ensures the stability of the emulsion. Using the experimental design method, the number of trials can be limited to a number of 16 experiments, and best formulation of the mayonnaise (without cholesterol) was obtained.     

Dynamics of Cu monomer,dimer and trimer on Ag (110) (1 × 2) missing‐row reconstructed surface

The authors aimed to investigate the diffusion of Cu monomer, dimer and trimer on Ag (110) (1×2) missing‐row surface. This problem is addressed through molecular dynamic simulation based on semi‐empirical many‐body potential, derived from the embedded atom method. Within this approach, we have identified and calculated the activation energy of each microscopic mechanism. Thus, for Cu monomer, the diffusion process occurs essentially by simple hopping between nearest‐neighbor sites. While for the Cu dimer, three processes have been identified such as dissociation–reassociation (DR), concerted jump (CJ) and leapfrog mechanisms (LF) with a slight predominance of DR process and a dual competition between CJ and LF processes. But, in the case of small one‐dimensional cluster such as trimer on (110)(1×2) missing‐row reconstructed surface, the main diffusion mechanism is the LF process. These results shed light on the diffusion processes on missing‐row reconstructed surfaces, especially for heterogeneous systems. Copyright © 2013 John Wiley & Sons, Ltd.     

X-ray and DFT Crystal Structure Determination and Conformational Analysis of a Pyrethroid Compound

The structure of （E）-N-[（E）-3-[（lR,2R）-2-（3,4-dibromo-phenyl）-l-fluro-cyclopropyl]- allylidene]-2-0-tolyl-acetamide （C21HIsONFBrz, Mr = 479.18） has been determined by X-ray single- crystal diffraction and theoretical calculations to establish the configuration, stereochemistry and a stable conformation of the molecule. The compound crystallizes in the monoclinic space group P21/c, a = 28.3452（10）, b = 4.9311（10）, c = 14.257（2） A, fl = 102.7654（10）, V = 1943.5（5） A3 and Z = 4. The structure has been refined to the final R = 0.05 for the observed structure factors with 1 〉 30（/）. Theoretical calculations in the ground state have been carried out for the compound studied using the Hartree-Fock （HF） and density functional theory （DFT） （B3LYP） with 6-31G（d,p） basis sets. The results show that the studied compound prefers the keto form. The compound involves intra- and intermolecular hydrogen bonding of C-H.-.O and C-H-..F types, which further stabilize the structure and display a trans configuration for the C=N and C=C double bonds. The calculated results show that the predicted geometry can well reproduce the structural parameters.     

Quantum chemical study of some triazoles as inhibitors of corrosion of copper in acid media

The efficiency of 1H-1,2,4-triazol-3-amine (Tz1), 4-amino-3-hydrazino-4H-1,2,4-triazole-3-thiol (Tz2), and 1H-1,2,4-triazole-3,5-diamine (Tz3) as inhibitors of corrosion of copper in nitric acid was investigated by use of density functional theory (DFT). Quantum chemical data, for example energy of the highest occupied molecular orbital (E _HOMO), energy of the lowest unoccupied molecular orbital (E _LUMO), energy gap (ΔE), dipole moment (μ), electronegativity (χ), electron affinity (A), global hardness (η), softness (σ), ionization potential (I), fraction of electrons transferred from the inhibitor molecules to the metallic atom (ΔN), and total energy (TE), were calculated. All calculations were performed by use of DFT with Gaussian 03W software. A good correlation was found between theoretical data and experimental results.     

On an Riesz basis of generalized eigenvectors of the nonselfadjoint problem deduced from a perturbation method for sound radiation by a vibrating plate in a light fluid

In this paper we prove that the system of generalized eigenvectors of the operator (I+εK)⁻¹d⁴/dx⁴ forms a Riesz basis of L²(]−L,L[) where K is the integral operator with kernel the Hankel function of the first kind and order 0. This operator was introduced in J. Sound Vibration 177 (1994) 259-275. We give positive answers to the hypotheses posed in that article.     

A remarkable accelerating effect of iodide ions in the photostimulated phosphonylation of bromoaromatic compounds

We find that 1 equiv. of NaI greatly accelerates the photostimulated substitution (S_RN¹ mechanism) of bromobenzene, bromotoluenes and bromopyridines by diethylphosphite ion, in acetonitrile/tetrahydrofuran mixtures. Consequently, bromoaromatic compounds are suitable for preparative use.     

Mutagenic, antimutagenic and antioxidant activities of a new polyphenolic and a flavonoid substances isolated from Anagallis monelli

A new polyphenolic natural substance: 2,5-dihydroxy-benzoic acid 3'-formyl-5'-hydroxy-phenyl ester (1), Anamighrinal and 3-(O-alpha-L-rhamnosyl) quercetin (2) have been isolated from the methanolic aerial part extract of the plant Anagallis monelli by chromatographic separation. Their structures have been deduced essentially by one and two NMR spectroscopic procedures and mass spectrometry. Antioxidant, mutagenic, antimutagenic activities, of the natural products were realised and positive results were recorded.     

Structural and textural features of TiO<Subscript>2</Subscript>/SAPO-34 nanocomposite prepared by the sol–gel method

This paper focuses on the synthesis of nanocomposite materials, TiO₂/SAPO-34, using the sol–gel method, which involves preparing a mixture between as-synthesized or calcined SAPO-34 zeolite and TiO₂ gel under hydrothermal crystallization and then calcining it at 400 °C for the formation of the TiO₂ anatase phase. The structural and textural features of the obtained materials were determined by various physico-chemical techniques such as thermogravimetric analysis, X-ray diffraction, scanning electronic microscopy, nitrogen sorption at 77 K, energy dispersive X-ray analysis and ultraviolet–visible spectrometry. The DRX results showed that calcination at 400 °C of the mixture between the calcined SAPO-34 and TiO₂ gel led to the collapse of the original framework of zeolite, but formed the anatase TiO₂ in a nano-spherical morphology; however, the use of as-synthesized SAPO-34 supports provides a mixture phase between SAPO-34 and TiO₂ anatase after calcination. The photocatalytic properties of the SAPO-34/TiO₂ and TiO₂-type materials were tested for the removal of methylene blue (MB) dye. The MB degradation proved to increase as a function of contact time, catalyst mass and the initial concentration of MB.     

Simultaneous analysis of polychlorinated biphenyls and organochlorine pesticides in water by headspace solid-phase microextraction with gas chromatography-tandem mass spectrometry

Headspace solid-phase microextraction combined with gas chromatography-ion trap tandem mass spectrometry (HS-SPME-GC-ITMS-MS) method has been developed and studied for the simultaneous determination of 15 organochlorine pesticides (OCPs) and 20 polychlorinated biphenyls (PCBs) in aqueous samples. To perform the HS-SPME polydimethylsiloxane (PDMS) (7, 30 and 100 microm film thickness) and polydimethylsiloxane-divinylbenzene (PDMS-DVB) fibers were initially compared on the basis of their absorption capacities for the selected compounds, and PDMS 100 microm film thickness was selected to accomplish the rests of essays. The influence of various parameters on OCPs and PCBs extraction efficiency by HS-SPME was thoroughly studied using GC-electron capture detector (ECD). Parameters such as collision induced dissociation (CID) resonant excitation amplitude and RF storage level were optimized to increase specificity and sensibility for ITMS-MS analysis. The performance of proposed HS-SPME-GC-ITMS-MS methodology with respect to linearity, reproducibility and limit of detection (LOD) was evaluated by water spiked with target compounds. The linear range of most compounds was found to be between 0.01 and 1 ng mL(-1) and the limits of detection were between 0.4 and 26 pg mL(-1). The reproducibility of the method (n = 6), expressed as relative standard deviation (RSD), was between 5 and 21%. Finally, developed procedure was applied to determine selected OCPs and PCBs in river water samples in concentration below 0.1 ng mL(-1) can be easily carried out with ultra-selectivity and precision.