Ternary zirconium tin Antimonide ZrSn2-xSbx (0.2 < x < 0.8), different from the parent binaries ZrSn2 and ZrSb2

The new intermetallic phase ZrSn2-xSbx was prepared by arc-melting and annealing at 800 degrees C. It adopts the hexagonal CrSi2-type structure (Pearson symbol hP9, space group P6222 (or P6422), Z = 3, a = 5.51-5.53 A, c = 7.65-7.63 A) and exhibits a significant phase width (0.2 < x < 0.8). In contrast, the parent binary phases adopt different structures: ZrSn2 has the orthorhombic TiSi2-type structure, and ZrSb2 exists as two orthorhombic forms (alpha-ZrSb2, own type; "beta-ZrSb2", PbCl2-type). The structures of ZrSn2, ZrSn2-xSbx, and beta-ZrSb2 are distinguished by the stacking and distortion of nets with composition "ZrQ2" (Q = Sn, Sb). The CrSi2-type and TiSi2-type structures differ only minimally in energy, but interlayer Sb-Sb bonding is important in stabilizing the structure of beta-ZrSb2.     

Design,Synthesis, and Application of an Optimized Monofluorinated Aliphatic Label for Peptide Studies by Solid‐State 19F NMR Spectroscopy

A conformationally restricted monofluorinated α‐amino acid, (3‐fluorobicyclo[1.1.1]pentyl)glycine (F‐Bpg), was designed as a label for the structural analysis of membrane‐bound peptides by solid‐state ¹⁹F NMR spectroscopy. The compound was synthesized and validated as a ¹⁹F label for replacing natural aliphatic α‐amino acids. Calculations suggested that F‐Bpg is similar to Leu/Ile in terms of size and lipophilicity. The ¹⁹F NMR label was incorporated into the membrane‐active antimicrobial peptide PGLa and provided information on the structure of the peptide in a lipid bilayer.     

Influence of Calixarenes on Chromatographic Separation of Benzene or Uracil Derivatives

The addition of calix[4]arenes to MeCN/H₂O or MeOH/MeCN/THF/H₂O mobile phases improves LC separation of benzene or uracil derivatives on Separon SGX C18 or Separon SGX NH₂ supports. Structure of the calixarenes and their host–guest supramolecular complexes with the analytes are discussed in context of the LC separation.     

Using support vector machines to learn the efficient set in multiple objective discrete optimization

We propose using support vector machines (SVMs) to learn the efficient set in multiple objective discrete optimization (MODO). We conjecture that a surface generated by SVM could provide a good approximation of the efficient set. As one way of testing this idea, we embed the SVM-approximated efficient set information into a Genetic Algorithm (GA). This is accomplished by using a SVM-based fitness function that guides the GA search. We implement our SVM-guided GA on the multiple objective knapsack and assignment problems. We observe that using SVM improves the performance of the GA compared to a benchmark distance based fitness function and may provide competitive results.     

Use of tin as a surfactant material for the growth of thin silver films on silicon oxide

In this letter, we report on the use of tin as an effective surfactant material for silver growing on silicon oxide. We observed that submonolayers of Sn pre-deposited on SiO₂ result in earlier film coalescence and formation of smoother Ag layers. We suggest that Sn atoms reduce the Ag-adatom mobility resulting in experimentally observed increased island density and decreased film roughness. Angle-resolved X-ray photoelectron spectroscopy reveals that Sn remains under the Ag layer giving circumstantial evidence that at later stages of Ag film growth Sn does not influence the interlayer transport.     

A Promiscuous Halogenase for the Derivatization of Flavonoids

Halogenation often improves the bioactive properties of natural products and is used in pharmaceutical research for the generation of new potential drug leads. High regio- and stereospecificity, simple reaction conditions and straightforward downstream processing are the main advantages of halogenation using enzymatic biocatalysts compared to chemical synthetic approaches. The identification of new promiscuous halogenases for the modification of various natural products is of great interest in modern drug discovery. In this paper, we report the identification of a new promiscuous FAD-dependent halogenase, DklH, from Frankia alni ACN14a. The identified halogenase readily modifies various flavonoid compounds, including those with well-studied biological activities. This halogenase has been demonstrated to modify not only flavones and isoflavones, but also flavonols, flavanones and flavanonols. The structural requirements for DklH substrate recognition were determined using a feeding approach. The homology model of DklH and the mechanism of substrate recognition are also proposed in this paper.     

Stable Carbenes as Structural Components of Partially Saturated Sulfur-Containing Heterocycles

Recently, an unusual elongation of the C-S bond was observed experimentally for some sulfur-containing heterocycles. Using a superior ab initio (SCS-MP2/cc-pVTZ) level of theory, we showed that the phenomenon can be explained by a contribution of a donor–acceptor adduct of a carbene with an unsaturated ligand. One may achieve further elongation of the C-S bond, eventually turning it to a coordinate one, by increasing the stability of each part of the system as, e.g., in the utmost case of spiro adducts with Arduengo carbenes. The effect of carbene stability was quantified by employing the isodesmic reactions of carbene exchange.     

Enhancing the photocatalytic efficiency of TiO(2) nanopowders for H(2) production by using non-noble transition metal co-catalysts

Co and Ni-nanoclusters are attractive alternatives to Pt catalysts for hydrogen generation. These earth abundant elements when loaded onto the TiO(2) nanopowders surface act as efficient co-catalysts. Co, Ni-decorated TiO(2) photocatalysts display only three (3) times lower catalytic activities for H(2) evolution under UV illumination compared with Pt-decorated TiO(2) photocatalysts.