Barium(II)–2,4‐dinitrophenolate–18‐crown‐6 at 183 K

The title compound, bis(2,4‐dinitrophenolato‐κ²O,O′)(1,4,7,10,13,16‐hexaoxadecane‐κ⁶O)barium(II), [Ba(C₆H₃N₂O₅)₂(C₁₂H₂₄O₆)], is a 1:1 complex of barium(II)–2,4‐di­nitro­phenolate and 1,4,7,10,13,16‐hexaoxa­cyclo­octa­decane (18‐crown‐6). Its structure is located on a crystallographic inversion centre. The temperature dependence of the crystal structure has been studied. The monoclinic β angle of the P2₁/­n space group increases with increasing temperature. The packing structure of the complex is stabilized by intermolecular C—H?O interactions.     

Intramolecular motion and isotope effects in muonium‐substituted chloroalkyl radicals

Muon irradiation of pure liquid 3‐chloropropene, CH₂=CH-CH₂Cl, yields a primary radical, \dot\mboxCH₂-CHMu-CH₂Cl, and a secondary radical, MuCH₂-\rm\dot\mboxCH-CH₂Cl. 2‐methyl‐3‐chloropropene yields only the tertiary radical, MuCH₂-\rm\dot\mboxC(CH₃)-CH₂Cl. These three chloroalkyl radicals have been characterized by μSR and μLCR, and the hyperfine coupling constants (hfcs) have been determined over a range of temperatures, either in the pure liquid precursor or in concentrated solution. The temperature variation of the hfcs has been analyzed to obtain estimates of the barrier to internal rotation about the C_\alpha-C_\beta axis for various alkyl groups, and also their minimum energy conformations, i.e. their orientations with respect to the axis of the 2p_z orbital of the unpaired electron. The tertiary radical is particularly interesting because all three methyl‐like groups, -CH₃,-CH₂Cl and -CH₂Mu, are represented. The results can be compared to electron spin resonance data for analogous radicals, to provide information on the effects of Mu substitution for H. This revised version was published online in August 2006 with corrections to the Cover Date.     

Diffusion via splitting and remeshing via merging in vortex methods

The technique of splitting a fat vortex element (with a core width larger than some threshold) into some thin ones in order to fix the convergence problem of the core‐spreading vortex methods is convenient and efficient. In particular, it keeps the method purely Lagrangian. In the present investigation, the splitting process is further viewed as part of the physical diffusion process. A new splitting method in which several weaker child vortices surround a thinned but still strong parent vortex is proposed. It is found that because of the survival of the parent vortex, the error arising from the splitting events can be largely reduced. The computational amount on the other hand is kept reasonably large by merging similar and close‐by vortices. The merging scheme designed herein not only involves fewer restrictions but also allows merging vortices of opposite rotations through the viewpoint of remeshing. The validity and accuracy of these techniques, proposed particularly for simulations undergoing lots of splitting and merging events, are verified by successfully simulating the interactions between two Burgers vortices under an external straining field. Copyright © 2005 John Wiley & Sons, Ltd.     

Behaviors of the positive temperature coefficient of resistance of poly(styrene‐co‐n‐butylacrylate) filled with Ni‐plated core‐shell polymeric particles

Conductive composite films of poly(styrene‐co‐n‐butylacrylate) copolymers filled with low‐density, Ni‐plated core‐shell polymeric particles were prepared and their behaviors of positive temperature coefficient of resistance (PTCR) were investigated. When the conductive fillers in the composite film were loaded beyond the critical volume, 10 up to 25 vol %, composite films exhibited a unique electrical resistant transition behavior, which the electrical resistance rapidly increased by several orders of magnitude at the critical temperature. The PTCR transition temperature, in general, occurred before the glass transition temperature of polymer matrix. Further increased the conductive filler loading to 30 vol %, the overpacked conduction paths were formed in the entire composite and the PTCR effects became blurred. While the composite film treated with thermal cycle several times from room temperature up to 120 °C, the electrical resistivity increased accompanied with the shift of the PTCR transition to lower temperature. The reason might have been caused by the formed interfacial cracks within the composite film. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 322–329, 2007     

Isolation and Structure Elucidation of Nortriterpenoids from Schisandra rubriflora

Seven new highly oxygenated nortriterpenoids, rubriflorins D–J ( 1 – 7 ), were isolated from the leaves and stems of Schisandra rubriflora, and their structures were elucidated on the basis of extensive analysis of spectroscopic data. These new compounds feature the opening of ring A compared with related known nortriterpenoids isolated from the genus Schisandra and showed weak activity against HIV‐1.     

The honeycomb network structure of poly[[[μ2‐1,3‐bis(1H‐benzimidazol‐2‐yl)benzene‐κ2N3:N3′](μ2‐terephthalato‐κ2O:O′)zinc(II)] ethanol solvate]

The terephthalate dianion and the bis(imidazolyl)benzene ligand of the title compound, {[Zn(C₈H₄O₄)(C₂₀H₁₄N₄)]·C₂H₆O}_n, each bridges two adjacent zinc centers, resulting in a layer‐type coordination polymer; the zinc center shows tetrahedral coordination. The disordered ethanol solvent molecules occupy the spaces between the layers and are hydrogen bonded to the layers. The two symmetry‐independent dianions lie on different inversion sites.     

The high‐pressure form of cadmium vanadate,CdV2O6

The crystal structure of a new high‐pressure modification of cadmium divanadium hexaoxide, CdV₂O₆, was refined from X‐ray single‐crystal data. It contains zigzag chains of edge‐sharing VO₆ octahedra. Octahedra in adjacent chains share corners and form corrugated layers. Octahedrally coordinated Cd atoms, which lie on twofold axes, are situated between the layers. The columbite‐like structure results in a strong distortion of the CdO₆ octahedra which may be stabilized only at high pressure.     

Synthesis of 5‐Radioiodoarabinosyl Uridine Analog for Probing the HSV‐1 Thymidine Kinase Gene

Tumor cells transduced with herpes simplex virus thymidine kinase gene have been intensively applied to the field of positron emission tomography via imaging of its substrate. As a pilot synthesis approach, a facile preparation of 5‐[¹²⁵I] iodoarabinosyl uridine starting from commercially available uridine is reported herein.     

Cyclic trihydroxamic acid derivatives

In the crystal structures of two cyclic trihydroxamic acid derivatives containing the same substructure unit, viz. 1,3,5‐trihydroxy‐1,3,5‐triazinane‐2,4,6‐trione dihydrate, C₃H₃N₃O₆·2H₂O, (I), and 1,3,5‐benz­yloxy‐1,3,5‐triazinane‐2,4,6‐trione, C₂₄H₂₁N₃O₆, (II), there is no significant difference in the geometric parameters. In (I), there are 11 hydrogen bonds of the O—H⋯O type inter­connecting the mol­ecules in a three‐dimensional network, while in (II) there are only two weak C—H⋯O hydrogen bonds. The results of IR spectroscopic analysis are in good agreement with the crystallographic study.