Evaluation of dynamic speckle activity using the empirical mode decomposition method

The empirical mode decomposition (EMD) method is used to process sequences of dynamic speckle patterns to segment the differential activity that presents a sample as a function of the spatial coordinates and time. The application of the method is illustrated by segmenting bruised regions in fruits. A discussion of the obtained results and a comparison with the use of the filter bank technique are also presented.     

Errors in chemical shift tensor components and orientation in the molecular frame as obtained from MAS NMR spinning sideband analysis

It is shown how to calculate random errors in chemical shift tensor components and in the Euler angles which fix the orientation of the σ tensor in the molecular frame, as obtained from spinning sideband analysis of MAS NMR spectra of powdered solids, when heteronuclear dipolar coupling interactions occur in a two spin system. The procedure was applied to experimental data corresponding to the chemical shift tensor of a carbon-13 bonded to a phosphorus-31 nucleus. Clues are given concerning the experimental variables to be set in order to obtain the desired accuracy in the orientation angles.     

Polymer-supported organotin reagents in the catalytic Stille reaction

Polymer-supported dibutyltin chloride and dimethyltin chloride resins were synthesised and used in Maleczka's catalytic Stille reaction.     

Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3(-): a density functional theory cluster approach

The determination of the solvation shell of Hg(II)-containing molecules and especially the interaction between Hg(II) and water molecules is the first requirement to understand the transmembrane passage of Hg into the cell. We report a systematic DFT study by stepwise solvation of HgCl(2) including up to 24 water molecules. In order to include pH and salinity effects, the solvation patterns of HgClOH, Hg(OH)(2) and HgCl(3)(-) were also studied using 24 water molecules. In all cases the hydrogen bond network is crucial to allow orbital-driven interactions between Hg(II) and the water molecules. DFT Born-Oppenheimer molecular dynamics simulations starting from the stable HgCl(2)-(H(2)O)(24) structure revealed that an HgCl(2)-(H(2)O)(3) trigonal bipyramid effective solute appears and then the remaining 21 water molecules build a complete first solvation shell, in the form of a water-clathrate. In the HgCl(2), HgClOH, Hg(OH)(2)-(H(2)O)(24) optimized structures Hg also directly interacts with 3 water molecules from an orbital point of view (three Hg-O donor-acceptor type bonds). All the other interactions are through hydrogen bonding. The cluster-derived solvation energies of HgCl(2), HgClOH and Hg(OH)(2) are estimated to be -34.4, -40.1 and -47.2 kcal mol(-1), respectively.     

Novel organogelators based on amine-derived hexaazatrinaphthylene

Novel C(3)-symmetrical heteroaromatic hexaazatrinaphthylene (HATNA) gelators symmetrically end-substituted with pendant aromatic and aliphatic amines were synthesized. Some of these π-conjugated structures induce self-assembly, forming fibers able to gelate solvents of different polarity at low wt% as demonstrated by spectroscopic and microscopic techniques.     

Antimicrobial and cytotoxic effects of Mexican medicinal plants

The antimicrobial effects of the Mexican medicinal plants Guazuma ulmifolia, Justicia spicigera, Opuntia joconostle, O. leucotricha, Parkinsonia aculeata, Phoradendron longifolium, P. serotinum, Psittacanthus calyculatus, Tecoma stans and Teucrium cubense were tested against several human multi-drug resistant pathogens, including three Gram (+) and five Gram (-) bacterial species and three fungal species using the disk-diffusion assay. The cytotoxicity of plant extracts on human cancer cell lines and human normal non-cancerous cells was also evaluated using the MTT assay. Phoradendron longifolium, Teucrium cubense, Opuntia joconostle, Tecoma stans and Guazuma ulmifolia showed potent antimicrobial effects against at least one multidrug-resistant microorganism (inhibition zone > 15 mm). Only Justicia spicigera and Phoradendron serotinum extracts exerted active cytotoxic effects on human breast cancer cells (IC50 < or = 30 microg/mL). The results showed that Guazuma ulmifolia produced potent antimicrobial effects against Candida albicans and Acinetobacter lwoffii, whereas Justicia spicigera and Phoradendron serotinum exerted the highest toxic effects on MCF-7 and HeLa, respectively, which are human cancer cell lines. These three plant species may be important sources of antimicrobial and cytotoxic agents.     

Synthesis of multivalent glycoclusters from 1-thio-β-D-galactose and their inhibitory activity against the β-galactosidase from E. coli

The synthesis of multivalent glycoclusters, designed to be compatible with biological systems, is reported. A variety of 1-thio-β-D-galactosides linked to a terminal triple bond through oligoethyleneglycol chains of variable lengths has been synthesized. Also, azide-containing oligosaccharide scaffolds were prepared from trehalose, maltose, and maltotriose by direct azidation with NaN(3)/PPh(3)/CBr(4). Click reaction between the thiogalactoside residues and the azide scaffolds under microwave irradiation afforded a family of glycoclusters containing 1 to 4 residues of 1-thio-β-D-galactose. The yields went from moderate to excellent, depending on the valency of the desired product. Deacetylation with Et(3)N/MeOH/H(2)O led to the final products. Complete characterization of the products was performed by NMR spectroscopy and HR-MS techniques. Their activities as inhibitors of β-galactosidase from E. coli were determined by using the Lineweaver-Burk method. The use of hydrophilic carbohydrate scaffolds for the synthesis of multivalent galactosides represents an interesting approach to improve their pharmacokinetics and bioavailability. In addition, the presence of the thioglycosidic bond will improve their stability in biological fluids.     

Squaramides: bridging from molecular recognition to bifunctional organocatalysis

In this minireview, squaramides are presented from their roots as artificial anion receptors in molecular recognition studies to their recent advances as powerful bifunctional hydrogen-bonding catalysts in asymmetric organocatalysis. The main features of the squaramido functionality and the direct comparison with the analogous ureas and thioureas are also discussed.     

Controlling depinning and propagation of single domain-walls in magnetic microwires

The magnetization reversal in magnetostrictive amorphous microwires takes place by depinning and propagation of a single domain wall. This is a consequence of the particular domain structure determined by the strong uniaxial anisotropy from the reinforcement of magnetoelastic and shape contributions. In the present study, after an overview on the current state-of-the art on the topic, we introduce the general behaviour of single walls in 30 to 40 cm long Fe-base microwires propagating under homogeneous field. Depending on the way the walls are generated, we distinguish among three different walls namely, standard wall, DW _st , depinned and propagating from the wire’s end under homogeneous field which motion is the first one to switch on; reverse wall, DW _rev , propagating from the opposite end under non-homogeneous field, and defect wall, DW _def , nucleated around local defect. Both, DW _rev and DW _def are observed only under large enough applied field. In the subsequent section, we study the propagation of a wall under applied field smaller than the switching field. There, we conclude that a minimum field, H _dep,0, is needed to depin the DW _st , as well as that a minimum field, H _prop,0, is required for the wall to propagate long distances. In the last section, we analyse the shape of induced signals in the pickup coils upon the crossing of the walls and its correlation to the domain walls shape. We conclude that length and shape of the wall are significantly distorted by the fact that the wall is typically as long as the measuring coils.