bluuebunny/crossref_metadata_2025 huggingface dataset:
Properties of polystyrene and polymethyl methacrylate copolymers of polyhedral oligomeric silsesquioxanes: A molecular dynamics study
Authors: Patel Reena R. , Mohanraj Rajendran , Pittman Charles U.
Published: November 2005

Molecular dynamics simulations were carried out on copolymers of both styrene and methyl methacrylate with polyhedral oligomeric silsesquioxane (POSS) derivatives to identify the origin of the property changes imparted upon the chemical incorporation of POSS. Simulations were carried out on these hybrid copolymers and the parent homopolymers to elucidate the effect of the T8, T10, and T12 POSS cages. These POSS comonomers were derivatized with a single polymerizable function and 7, 9, and 11 nonpolymerizable hydrocarbon moieties, respectively. Glass transition temperatures (Tg) were computed from specific volume versus temperature plots. The packing of POSS units around the polymer backbone was analyzed via their radial distribution functions. The effect of POSS on polymer motion was analyzed through the mean square displacement function. The improvements in the elastic moduli upon incorporation of POSS were computed by employing the static deformation method. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 234–248, 2006
Production of VHF Plasma with Large Area Using a Ladder Shaped Electrode – VHF Plasma Production with Narrow Gap for Solar Cells
Authors: Kawai Yoshinobu , Takeuchi Yoshiaki , Mashima Hiroshi , Yamauchi Yasuhiro , Takatsuka Hiromu
Published: November 2005

Summary: VHF H2 and SiH4/H2 plasma was produced using a ladder shaped electrode of 1 200 mm × 141 mm and the plasma parameters were measured with the Langmuir probe. It was found that uniform VHF plasma is achieved over 1 m at a frequency of 60 MHz. VHF plasma was also produced at high pressure. When the pressure was increased from 0.3 Torr to 4 Torr, the plasma density decreased at high pressure, while the electron temperature was around 10 eV at high pressure. Furthermore, Langmuir probe characteristics indicated that there exists a high amount of negative ions at high pressure.

Schematic view of the ladder shaped electrode.

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Schematic view of the ladder shaped electrode.
Poly(vinyl alcohol) Desizing Mechanism via Atmospheric Pressure Plasma Exposure
Authors: Matthews Suzanne R. , McCord Marian G. , Bourham Mohamed A.
Published: November 2005

Summary: Atmospheric plasma desizing of poly(vinyl alcohol) (PVA) films was investigated using PVA films supplied by MonoSol LLC®. The MonoSol (MS) films were exposed to atmospheric plasma for 0.5 to 5.0 min in thirty‐second increments with additional specimens exposed for 8.0 and 10.0 min durations. Plasma treatment included exposure to helium plasma (He), oxygenated‐helium plasma (He/O2), and helium/carbon tetrafluoride (He/CF4) plasma. The treated films were characterized by weight loss, surface ablation, molecular weight, and solubility. Weight loss data suggested a mechanism of continual ablation, which increases with increased exposure time until saturation. Redeposition of ablated species may take place because the treatment is in a closed‐geometry and thus the saturation trend slightly changes. Thickness changes/surface ablation is in good correlation with the weight loss trends, which suggests that the ablation mechanism is responsible for surface removal. Gel permeation chromatography showed a progressive reduction in the weight‐average molecular weight of the PVA chains with increasing treatment durations. This reduction is attributed to chain‐scission caused by plasma exposure. Solubility tests showed an increase in solubility of plasma‐exposed films in methanol, with a decrease in swelling. These results correlate well with the chain‐scission observed through GPC and weight loss trends.

On‐line atmospheric pressure plasma desizing of textile materials.

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On‐line atmospheric pressure plasma desizing of textile materials.
Transregional Collaborative Research Centre “Fundamentals of Complex Plasmas” Greifswald – Kiel
Authors: Meichsner Juergen
Published: November 2005

Plasma News: This section contains news of the plasma community all over the world. Articles about, for example, people, projects, and market trends are welcome. Suggestions should be sent to the editorial office of the Plasma Processes and Polymers, preferably by E‐mail to plasma@wiley‐vch.de. The editorial office decides which articles will be published.
Modelling the effects of alcohol ethoxylates on diffusion of pesticides in the cuticular wax of Chenopodium album leaves
Authors: Burghardt Markus , Friedmann Adrian , Schreiber Lukas , Riederer Markus
Published: November 2005

Cuticular waxes represent the first and, in most cases, the limiting barrier for foliar uptake of pesticides from solution. Sorption of pesticides in reconstituted cuticular wax (wax/water partition coefficients) of Chenopodium album L. and in isolated cuticular membranes (cuticle/water partition coefficients) of Prunus laurocerasus L. was determined. Diffusion coefficients of pesticides in reconstituted cuticular wax of C. album leaves were size‐dependent, increasing with increasing molar volume. In the presence of alcohol ethoxylates, diffusion coefficients were enhanced by up to two orders of magnitude, and size selectivity was significantly decreased. The accelerating effect and the decrease in size selectivity were attributed to plasticisation of the cuticular wax by the alcohol ethoxylates increasing the fluidity in the wax. A free volume model adopted from polymer science was successfully applied to predict diffusion coefficients of pesticides on the basis of the transport properties of the wax (size selectivity and crystallinity), the molar volume of the diffusing compound and the accelerator concentration in the wax. Copyright © 2005 Society of Chemical Industry
Vulnerability and HIV/AIDS in Africa: from demography to development
Authors: Gould W. T. S.
Published: November 2005

Geographical studies of the African HIV/AIDS epidemic must consider not only familiar biological and epidemiological parameters, but also the development contexts in which the epidemic is raging. HIV/AIDS is exceptional in its geographical spread and socio‐economic and demographic impacts: very different from more familiar African diseases such as malaria. Vulnerability to the disease needs to consider not only exposure, but also each society's capacity to cope with it at the same time as the heavy burdens of poverty, prior infection and fragile governance, and also each society's potentiality to intervene to mitigate its potentially devastating effects, whether through facilitating behavioural change or in more effective health provision. The importance of the development dimensions in Africa is illustrated through discussion of the wide range of scenarios offered by UNAIDS for the patterns and levels of the epidemic for 2025. Copyright © 2005 John Wiley & Sons, Ltd.
Mobile vulnerabilities: perspectives on the vulnerabilities of immigrants in the Finnish labour market
Authors: Heikkilä Elli
Published: November 2005

In this article, the types of vulnerability faced by immigrants in the Finnish labour market are investigated in relation to differences in their ethnic origin. Labour‐market performance of immigrants is analysed by local labour‐market area. The most successful immigrants are so‐called Westerners. By contrast immigrants from the developing world face severe problems, especially the fundamental one of getting started in the labour market. High unemployment levels in Finland, the low esteem attributed to foreign work experience by Finnish employers, and inadequate language skills are the main barriers encountered by labour‐market entrants from abroad. There are more jobs for migrants in the major southern cities than in the smaller centres of other regions. Those who are unemployed during the first year after immigration are likely to continue to face problems thereafter. Only a fifth of unemployed immigrants succeeded in finding a job in their first year after arrival year. Copyright © 2005 John Wiley & Sons, Ltd.
The geographies that wound
Authors: Philo Chris
Published: November 2005

As a contribution to debates about vulnerability, this essay is a meditation on the theme of ‘wounds’ and ‘wounding’. The focus is primarily conceptual, reflecting on how vulnerability studies might be recast through the lenses of wounds and wounding, thereby retrieving a critical sense of attributing blame for the ‘making’ of certain peoples and places more vulnerable than others to hazards of all kinds. Emphasis is placed on the interconnected geographies (and histories) through which vectors of blame might be traced, but also on questions arising about how to ‘treat’ the wounds of the vulnerable, touching on more literary–critical and anthropological arguments about how the pain of the wounded should be represented and memorialised. The essay admittedly retreads ground already covered by other critical scholars, but hopefully holds value as part of a broader thrust of progressive ‘ontology‐building’ exercises. Copyright © 2005 John Wiley & Sons, Ltd.
Dielectric nonlinearity of the glassy material Bi1.8Pb0.3Sr2Ca2Cu2.7K0.3Oz
Authors: Gridnev S. A. , Repnikov N. I.
Published: November 2005

The dependence of the dielectric permittivity on the strength of a dc electric field in the glassy dielectric material Bi1.8Pb0.3Sr2Ca2Cu2.7K0.3Oz was studied. It was revealed that the value of the dielectric constant is decreased by a quadratic law as the dc field strength is increased. Such behavior of the dielectric permittivity under external bias electric field speaks in favor of a dielectric nonlinearity, which can be described in frames of a thermodynamic approach. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
The influence of magnetic configuration on tunnelling current in double tunnel junctions with ferromagnetic electrodes
Authors: Wilczyński M. , Barnaś J. , Świrkowicz R.
Published: November 2005

The influence of magnetic configuration on tunnelling current in double junctions with ferromagnetic electrodes and nonmagnetic barriers is analysed theoretically in the parabolic electron band model. The calculations are performed in the sequential tunnelling limit. A trapezoidal shape of the barriers is assumed for a biased device. Apart from this, the influence of spin‐flip processes in the central electrode is neglected. The bias voltage dependence of tunnelling current and TMR are calculated numerically. The influence of spin splitting of the electron bands in ferromagnetic electrodes on tunnelling current and TMR is also discussed. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
On the strength of the double exchange and superexchange interactions in La0.67Ca0.33Mn1–yFeyO3 – an NMR and Mössbauer study
Authors: Przewoźnik J. , Kapusta Cz. , Żukrowski J. , Krop K. , Sikora M. , Rybicki D. , Zając D. , Oates C. J. , Riedi P. C.
Published: November 2005

A combined study of La0.67Ca0.33Mn0.9757Fe0.03O3 compound by means of zero field 55Mn and 57Fe NMR as well as 57Fe Mössbauer spectroscopy (MS) is reported. The 55Mn NMR spectra exhibit a single double exchange (DE) line up to the magnetic ordering temperature (T C), 200 K, determined from magnetization measurements. The hyperfine field (HFF) remains finite at the T C, which reveals discontinuous character of the transition and the occurrence of a ferromagnetic‐paramagnetic phase segregation. The 57Fe MS HFF decreases much faster with increasing temperature than the 55Mn NMR HFF. Application of a molecular field model to the temperature dependence of the 55Mn and 57Fe HFF allows to estimate values of the Mn–Mn and the Fe–Mn exchange integrals, which amount to 1.24 meV and –0.6 meV, respectively. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Magnetic properties of correlated electrons
Authors: Lemański R.
Published: November 2005

We analyze a system composed of itinerant electrons and localized spins with on‐site interactions representing the Hund's first rule. Properties of the system are studied rigorously on the infinite square lattice but the configurational space is restricted to the lowest‐period phases only. Using exact expressions for the ground state energy an evolution of the phase diagram with an external magnetic field is determined. For a wide range of electron densities metamagnetic phase transitions are detected. It is shown that jumps of magnetization of the electrons at the metamagnetic transitions are much smaller than changes of magnetization of the localized spins. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
B3LYP study of the dipole moment and the static dipole (hyper)polarizabilities of para‐nitroaniline in gas phase
Authors: Soscún Humberto , Castellano Olga , Bermúdez Yaneth , Toro Carlos , Cubillán Nestor , Hinchliffe Alan , Phu Xuan Nguyen
Published: November 2005

The dipole moment μ and the electronic (hyper)polarizabilities α, β, and γ tensors of paranitroaniline (PNA) has been calculated in the static regime with the B3LYP hybrid approach of the density functional theory (DFT) formalism and by using the numerical triple finite field method of Kamada et al. The calculations were performed with planar C2v optimized geometry and the standard 6‐31+G(d,p), d optimized 6‐31+G(d*,p) and the specialized Sadlej basis sets. The B3LYP/6‐31+G(d*,p) results of μ, α, β, and γ are comparable to those of the literature. In particular, the static average γ of PNA is comparable to MP2 calculations and is able to reproduce 54% of the experimental static value from Z‐scan experiments recently reported. The origin of the differences between the experimental and theoretical values is discussed. The findings emphasize the use of the DFT methodology in conjunction with optimized basis sets for a reasonable estimated of the electron correlation in static second hyperpolarizability calculations of push–pull conjugated molecules. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Field‐assisted dissociative ionization of CH2I2 induced by femtosecond laser field
Authors: Wang Yan‐Qiu , Zhu Jing‐Yi , Wang Li , Cong Shu‐Lin
Published: November 2005

The field‐assisted dissociative ionization of CH2I irradiated by a 60‐fs 800‐nm laser with different laser intensities (1–4 × 1014 W/cm2) is studied both experimentally and theoretically. The different fragmentation patterns are observed in the experiment with a time‐of‐flight mass spectrometer. In the theoretical aspect, the Gaussian 03 program is applied to calculate the potential energies of CH2I as functions of the CI and CH bond distances and ICI bond angle under external field with different intensities. The calculations explain our experimental observations well. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Theoretical studies on water–tetracaine interaction
Authors: Bernardi R. C. , Gomes D. E. B. , Pascutti P. G. , Ito A. S. , Ota A. T.
Published: November 2005

The action of local anesthetics (LA) is controversial. There is experimental evidence that the unprotonated form of LA penetrates the axon, while the charged form acts in the intracellular phase. To obtain some insight on the structure of the local anesthetics tetracaine and its pharmacological action, we made calculations using the density functional theory (DFT) method. After those calculations, we performed molecular dynamics (MD) simulations in a p, N, T ensemble, in an aqueous environment, on both unprotonated and protonated forms of the molecule. The radial distribution function was used to study water solvent effects, through the characterization of the affinity of tetracaine to water. The results indicate that the molecule has regions with different degree of hydrophobicity, and the N‐terminal of the anesthetic was primarily affected by changes in the protonation state of the anesthetic. The pH‐dependent activity of TTC should then be analyzed in view of local changes in different regions of the molecule, rather than in terms of general effects on the hydrophobicity of the molecule as a whole. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Two‐dimensional correlation spectroscopy techniques applied to ion trap tandem mass spectrometric analysis: nitroaromatics
Authors: Sigman Michael E. , Clark C. Douglas
Published: November 2005

The technique of two‐dimensional (2D) correlation spectroscopy is combined with ion trap tandem mass spectrometric (MS/MS) analysis to provide insight into the energetics and behavior of gas‐phase ions. The 2D correlation method is demonstrated by the analysis of the fragment ions produced by the fragmentation of molecular radical cations of nitrobenzene and m‐nitrotoluene at a series of applied potentials that effect collision‐induced dissociation (CID). The asynchronous correlation intensities show that competitive loss of NO to form [M–NO]+ proceeds at a lower CID energy than loss of NO2 to form [M–NO2]+. The formation of the ion corresponding to [M–NO–CO]+ is shown by the method to occur at a lower CID energy than the formation of [M–NO2]+, but at a higher CID energy than [M–NO]+ for both nitrobenzene and m‐nitrotoluene. Copyright © 2005 John Wiley & Sons, Ltd.
The challenge of greening global product chains: meeting both ends
Authors: Vermeulen Walter J. V. , Ras P. J.
Published: November 2005

Greening of product chains has come up as an important means to systematically improve the environmental performance of products from cradle to cradle in Europe and elsewhere. Some experience with inter‐firm co‐operation aiming at reducing the environmental impacts has been generated in recent years. Most of these experiences involve cooperation between some of the links in product chains, very often stopping at European borders. Problems of market communication, information availability and information costs prevent companies from going beyond these lines. Also, anonymous markets may prevent communication between producers and end‐users in the West and supplying firms in developing countries. Only very few documented case studies of global greening of product chains are available. Therefore, the challenge here is how to establish interactions with the first links in supply chains. Within the context of South Africa it is of cardinal importance to identify these links to ensure sustainable synergy. European countries are constantly changing the standards of products in order to meet environmental targets. Moreover, European consumer markets are increasingly sensitive to environmentally sound products. From the perspective of South African suppliers there is an increasing need for interaction in their global product chains. In this conceptual analysis we will present the way that should be followed from both ends of the global product chains. Copyright © 2005 John Wiley & Sons, Ltd and ERP Environment.
Leaders, laggards, and the pursuit of foreign knowledge
Authors: Berry Heather
Published: November 2005

This paper analyzes how firms in different technological and market share positions use foreign R&D to augment their technological capabilities. Technology transfer issues and absorptive capacity arguments are examined to analyze the different technological capabilities of leading and lagging firms. In addition, a new strategic rationale (in terms of non‐dominant market share firms) that has not been considered in prior studies analyzing knowledge‐seeking FDI is offered. From a panel dataset which includes information on all foreign R&D investments made by publicly traded Japanese manufacturing firms (from 1974 to 1994), I show that Japanese firms investing in foreign R&D tend to be the non‐dominant market share firms, but also the technologically leading firms across fairly diverse industries. By considering both the technological and market share positions of firms, this study reveals important characteristics that influence when firms use foreign R&D as part of a strategy to augment their technological capabilities. Copyright © 2005 John Wiley & Sons, Ltd.
The Crystal Structure of Disodium Phosphonate, Na2HPO3
Authors: Sofina Natalia , Dinnebier Robert , Jansen Martin
Published: November 2005

Anhydrous disodium phosphonate, Na2HPO3, was prepared by dehydration of its pentahydrate. The crystal structure of Na2HPO3 was solved from high resolution X‐ray powder diffraction data (P21/n; Z = 4; a = 9.6987(1), b = 6.9795(1), c = 5.0561(1) Å, β = 92.37(1)°; V = 341.97(1) Å3). The crystal structure consists of two types of sodium‐oxygen polyhedra, which are connected via common edges and vertices forming layers perpendicular to [100]. These Na(1)‐ and Na(2)‐layers are interlinked via common edges, forming in a 3D‐framework. The resulting topology is providing oxygen arrangements that please the coordinative requirement of phosphorus(III).
Hydrothermal Synthesis, Structure, and Magnetic Properties of a Three‐dimensional Polymeric NiII Complex, [Ni(bpp)(NIP)(H2O)]n (bpp = 1,3‐di(4‐pyridyl)propane, NIP = 5‐nitroisophthalate)
Authors: Xiao Hong‐Ping , Wang Jia‐Guo , Li Xin‐Hua , Morsali Ali
Published: November 2005

A three‐dimensional polymeric NiII complex, [Ni(bpp)(NIP)(H2O)]n (bpp = 1,3‐di(4‐pyridyl)propane and NIP = 5‐nitroisophthalate), has been synthesized and characterized. The coordination number of the nickel atom is six (NiN2O4) and the coordination environment around the NiII atom may be described as a distorted octahedron in which two nitrogen atoms of “bpp” ligand occupy the cis positions. The effective magnetic moment for this complex indicate that the interactions between two NiII atoms through the effective exchange media are antiferromagnetic. Self‐assembly of these compounds in the solid state via π–π‐stacking interactions is discussed.
Synthesis and Crystal Structure of CeIII and BiIII Complexes and Solution Studies of ZnII, CdII, PbII, CeIII, and BiIII Complexes Obtained from Proton Transfer Compounds Containing 2,6‐Pyridinedicarboxylate Ion
Authors: Sheshmani Shabnam , Kheirollahi Parvaneh Dalir , Aghabozorg Hossein , Shokrollahi Ardeshir , Kickelbick Guido , Shamsipur Mojtaba , Ramezanipour Farshid , Moghimi Abolghasem
Published: November 2005

The two complexes (pydaH)2[Ce(pydc)2(H2O)2]2 · 2H2O (1) and (phenH)2[Bi(pydc)2(H2O)]2 · 5H2O (2) were prepared from the proton transfer compounds containing the 2,6‐pyridinedicarboxylate ion. 1 was synthesized from the reaction of Ce(NO)3 · 6H2O with the proton transfer compound, (pydaH2)(pydc), (pyda=2,6‐diaminopyridine, pydcH2=2,6‐pyridinedicarboxylic acid). 2 was synthesized from the reaction of proton transfer compound, (phenH)2(pydc), (phen=1,10‐phenanthroline), with Bi(NO3)3 · 5H2O. The characterization was carried out using IR, 1H and 13C NMR spectroscopy, elemental analysis and single crystal X‐ray diffraction. The complex 1 crystallizes in the space group $P{\bar 1}$ of the triclinic system, and contains two molecules per unit cell. The structure has been refined to a final value for the crystallographic R factor of 0.0342 based on 8851 reflections. The unit cell parameters are: a = 9.753(2) Å, b = 10.503(2) Å, c = 10.774(2) Å, α = 83.905(4)°, β = 88.089(4)°, and γ = 82.636(3)°. The crystal structure illustrates that cerium atoms are connected together through the four‐membered ring Ce2O2. 2,6‐Pyridinedicarboxylate fragment acts as a tridentate ligand. The molecular structure contains four (pydc)2− ligands, two of which are bridge ligands linking the two central atoms. The complex 2 crystallizes in the space group $P{\bar 1}$ of the triclinic system and contains two molecules per unit cell. The unit cell dimensions are: a = 8.8860(4) Å, b = 12.0132(6) Å, c = 13.0766(6) Å, α = 100.967(1)°, β = 96.681(1)° and γ = 94.191(1)°. The structure has been refined to a final value for the crystallographic R factor of 0.0471 based on 9576 reflections. In this complex, 2,6‐pyridinedicarboxylate moiety has acted as a tridentate ligand and the lattice is composed of binuclear unit, [Bi(pydc)2(H2O)]22−, (phenH)+ counter ions and five lattice waters. In both complexes hydrogen bonds, π‐π stacking and ion‐pairing play important roles in stabilizing the corresponding lattice. The stoichiometry and stability of the ZnII, CdII, PbII, and CeIII complexes with (pydaH2)(pydc) in aqueous solution were investigated by potentiometric pH titration. The solution studies revealed that the stoichiometry of the crystalline complexes of the proton transfer system (pydaH2)(pydc) with CeIII, obtained in this study, and those with ZnII, CdII and PbII, reported in our previous studies, are in close agreements. The complexation reactions of phen, pydc, and 2phen+pydc with BiIII in aqueous solution were investigated by potentiometric pH titrations, and the equilibrium constants for all major complexes formed are described.
Preparation and Structure of Rhenium Fluoride Trioxide ReO3F, and the Polymorphism of Rhenium Trifluoride Dioxide, ReO2F3
Authors: Supeł Joanna , Marx Rupert , Seppelt Konrad
Published: November 2005

The methods of preparation of ReO3F are revised. ReO3F is an amorphous yellow solid that crystallizes into colorless needles after prolonged heating. Its structure is that of a fluorine and oxygen bridged chain with hexa coordinated rhenium atoms (a = 670.9(2), b = 596.6(2), c = 1030.6(4) pm, β = 90.057(7)°, space group P2/c. In presence of donor solvents ReO3F·2L (L = (C2H5)2O, (CH3)2O, THF) are formed. ReO2F3, if crystallized from HF, exists in two crystalline forms, both are fluorine bridged chain polymers. (ReO2F3‐I: a = 1539.7(3), b = 999.6(3), c = 924.4(2) pm, β = 95.25(1)°, space group P21/c; ReO2F3‐II: a = 544.9(1), b = 494.2(1), c = 1253.7(2) pm, β = 98.543(7)°, space group P21/c. ReO2F3 crystallizes from CFCl3 or SO2FCl as fluorine bridged cyclic trimer (a = 881.4(4), c = 822.1(6) pm, γ = 120°, space group P63/m, or fluorine bridged cyclic tetramer (a = 1107.8(2), b = 999.4(2), c = 1347.9(3) pm, space group Cmca).
Synthesis and Modulated Crystal Structure of KBaNbS4
Authors: Wu Yuandong , Doert Thomas , Bensch Wolfgang
Published: November 2005

Single crystals of KBaNbS4 have been prepared by the reaction of Nb with an in situ formed melt of K2S3, BaS, and S at 500 °C. Satellite reflections observed in X‐ray diffraction experiments of these crystals indicate the presence of a one‐dimensional lattice distortion. The modulated structure has been solved and refined from X‐ray data using the superspace group approach. KBaNbS4 can be described in the (3 + 1)‐dimensional superspace group Pnma(α00)0s0 with lattice parameters a = 9.187(1), b = 7.001(1), and c = 12.494(1) Å and a modulation vector q = (0, 0.629(1), 0). In the structure the NbS4 tetrahedra are stacked along the a axis and show a slight tilting against each other. The K+ and Ba2+ ions follow this tilting, both are slightly shifted from their positions in the average structure. The modulation does not lead to a significant change in the coordination spheres of the metal atoms. The small effects of the modulation correspond to the relatively weak intensities of the satellite reflections. Results of temperature dependent X‐ray investigations indicate that K+ librates at higher temperatures and the surrounding S2− anions follow this motion. With decreasing temperature the libration of K+ is reduced and the coordination geometry freezes under formation of an incommensurate modulation. The heavier Ba and Nb atoms are also affected by positional modulation of the substructure and accommodate to their environment.
Ag5Te2Cl1−xBrx (x = 0 – 0.65) and Ag5Te2−ySyCl (y = 0 – 0.3): Variation of Physical Properties in Silver(I) Chalcogenide Halides
Authors: Nilges Tom , Lange Stefan
Published: November 2005

The structures, thermal and physical properties of ion conducting polymorphic Ag5Te2Cl1−xBrx and Ag5Te2−ySyCl have been investigated. A maximum substitution degree of x = 0.65 and y = 0.3 was derived from X‐ray powder diffraction. Mixtures of silver halides, silver chalcogenides and Ag3TeBr were observed for higher substitution degrees. Both silver chalcogenide halide systems show a Vegard type behaviour. Single crystal structure determinations of selected materials were performed at different temperatures to analyse the silver distribution in the tetragonal high temperature α‐ and the monoclinic room temperature β‐phases. After non‐harmonic refinement of the silver positions detailed joint probability density function analysis (jpdf) and determination of one particle potentials (opp) were carried out to investigate the diffusion pathways and bottlenecks of ion transport for those materials. A preferred anisotropic ion transport along the $^{1}_{\infty}\rm [AG]$ diffusion pathways for the α‐ and 1D zig‐zag diffusion pathways for the β‐phases were found. α–β and β‐γ phase transitions were determined by DSC and DTA methods and conductivities were measured using temperature dependent impedance spectroscopy. The substitution of tellurium by sulphur lowered the α–β phase transition from 334 K (Ag5Te2Cl) to 270 K (Ag5Te1.8S0.2Cl) while the opposite trend was found for the Ag5Te2Cl1−xBrx phases. The α–β phase transition of Ag5Te2Cl0.35Br0.65 at 343 K represents the highest transition observed for the silver chalcogenide halides under discussion. Total conductivities of approx. 1 Ω−1 cm−1 (α‐Ag5Te2Cl0.5Br0.5) and 0.24 Ω−1 cm−1 (α‐Ag5Te1.8S0.2Cl) at 473 K were found being slightly higher (Br) and lower (S) than the conductivity observed for α‐Ag5Te2Cl. A conductivity jump of more than two orders of magnitude, related to the α–β phase transitions, within the temperature range from 270 to 343 K is adjustable by simple variation of the composition and is therefore an extraordinary feature of these materials. The total conductivity is linearly correlated to the volume of the anion substructure and can be varied within more than half an order of magnitude.
Synthesis and Characterization of a New Layered Zinc Phosphite (NH4)[{Zn(H2O)4}0.5Zn2(HPO3)3]
Authors: Zeng Qing‐Xin , Ke Ren‐Rui , Xiang Yong , Zhang Xiang‐Wen
Published: November 2005

A new layered zinc phosphite with the formula (NH4)[{Zn(H2O)4}0.5Zn2(HPO3)3] has been synthesized under hydrothermal conditions. Its structure was determined by single‐crystal X‐ray diffraction. The compound crystallizes in the triclinic system, space group $P{\bar 1}$ (No. 2), a = 7.2507(4), b = 9.7982(6), c = 10.2642(6) Å, α = 63.425(2), β = 87.165(2), γ = 72.999(3)°, V = 620.84(6) Å3, Z = 2. The connectivity of ZnO4 tetrahedra, HPO3 pseudo pyramids and ZnO2(H2O)4 octahedra results in macroanionic layers with 4.8 net.
Wasserstoffbrücken in 1,1‐Bis(2‐hydroxyethyl)‐3‐benzoylthioharnstoff und seinen Nickel(II)‐ und Kupfer(II)‐Chelat‐Komplexen
Authors: Cornejo Jorge Angulo , Ayala Ketty , Richter Rainer , Böhlig Heinz , Hennig Lothar , Beyer Lothar
Published: November 2005

Hydrogen Bonds in 1,1‐Bis(2‐hydroxyethyl)‐3‐benzoylthiourea and its Nickel(II)‐ and Copper(II)‐Chelate Complexes

The ligand 1,1‐bis(2‐hydroxyethyl)‐3‐benzoylthiourea HL, (1), yields with nickel(II) and copper(II) ions neutral complexes [NiL2], (2), and [CuL2], (3). By X‐ray structure analysis and IR spectroscopy different intramolecular hydrogen bonds (OH…O) and (OH…N) could be identified in both equally coordinated ligands of the [NiL2] molecule. For comparison X‐ray and IR data were also estimated for 1 and 3.
Zinc(II) and Cadmium(II) Complexes of the 3‐(2‐Pyridyl)‐5,6‐diphenyl‐1,2,4‐triazine (PDPT) Ligand, Structural Studies of [Zn(PDPT)2Cl(ClO4)] and [Cd(PDPT)2(NO3)(ClO4)]
Authors: Marandi Farzin , Soudi Ali Akbar , Morsali Ali , Kempe Rhett
Published: November 2005

Two new mixed‐anion zinc(II) and cadmium(II) complexes of 3‐(2‐pyridyl)‐5,6‐diphenyl‐1,2,4‐triazine (PDPT) ligand, [Zn(PDPT)2Cl(ClO4)] and [Cd(PDPT)2(NO3)(ClO4)], have been synthesized and characterized by elemental analysis, IR‐ and 1H NMR spectroscopy. The single crystal X‐ray analyses show that the coordination number in these complexes is six with four N‐donor atoms from two “PDPT” ligand and two of the anionic ligands, ZnN4ClOperchlorate, CdN4OnitrateOperchlorate. Self‐assembly of these compounds in the solid state via π–π‐stacking interactions is discussed.
Redox‐functionalized Ligands: From Molecular Electrochemical Sensors to Nanostructured Surfaces
Authors: Siemeling Ulrich
Published: November 2005

The modification of ligands by functional groups can lead to novel, emergent ligand properties. Our group has focussed on bi‐ and tridentate N donor ligands which contain redox‐active groups derived from either ferrocene or cyclopentadienone. The present report describes the use of these modified ligands in diverse fields of application, ranging from molecular coordination chemistry to materials science.
Synthesis and Spectroscopic Study of Some New Phosphoramidates, Crystal Structures of N‐Benzoyl‐N′,N″‐bis(azetidinyl)phosphoric Triamide and N‐Benzoyl‐N′,N″‐bis(hexamethylenyl)phosphoric Triamide
Authors: Gholivand Khodayar , Hosseini Zahra , Pourayoubi Mehrdad , Shariatinia Zahra
Published: November 2005

Some new N‐carbonyl, phosphoramidates with formula C6H5C(O)N(H)P(O)R2 (R = NC3H6 (1), NC6H12 (2), NHCH2CH=CH2 (3), N(C3H7)2 (4)) and CCl3C(O)N(H)P(O)R′2 (R′ = NC3H6 (5), NHCH2CH=CH2 (6)) were synthesized and characterized by 1H, 13C, 31P NMR and IR spectroscopy and elemental analysis. The structures were determined for compounds 1 and 2. Compound 1 exists as two crystallographically independent molecules in crystal lattice. Both compounds 1 and 2 produced dimeric aggregates via intermolecular ‐P=O…H‐N‐ hydrogen bonds, which in compound 2 is a centrosymmetric dimer. In compounds with four‐membered ring amine groups, 3J(P,C)>2J(P,C), in agreement with our previous studies about five‐membered ring amine groups. Also, 3J(P,C) values in compounds 1 and 5 are greater than in compounds with five‐, six‐ and seven‐membered ring amine groups.
Chemischer Transport fester Lösungen. 24 [1] Bildung von Mischphasen und chemischer Transport im System MnO/MnS
Authors: Locmelis S. , Hotje U. , Binnewies M.
Published: November 2005

Chemical Vapor Transport of Solid Solutions. 24. [1] Formation and Chemical Vapor Transport of MnO/MnS mixed Crystals

In the System MnO/MnS mixed crystals MnS1−xOx (x = 0 …0,04) are formend. By means of CVT methods using bromine as transport agent (1000 → 900 °C) MnO, MnS and MnS:O‐mixed phases could be obtained. The role of traces of water is discussed.
Three Copper(II) Coordination Polymers Constructed by Both Rigid and Flexible Ligands
Authors: Hu Rui‐Feng , Kang Yao , Zhang Jian , Li Zhao‐Ji , Qin Ye‐Yan , Yao Yuan‐Gen
Published: November 2005

Three new Copper(II) polymers coordinated by both rigid and flexible ligands, [Cu(bpy)(C5H6O4)]n (1), [Cu(bpy)(C6H8O4)]n (2), and [Cu2(bpy)2(C6H8O4)2]n (3) (bpy = 4,4′‐bipyridine), have been hydrothermally synthesized and structurally characterized. Complex 1 features a box‐like bilayer motif of (4, 4) net. It crystallizes in triclinic space group ${\rm P}{\bar 1}$ with cell parameters: a = 8.1395(6) Å, b = 9.43 12(8) Å, c = 10.5473(8) Å, α = 112.1830(1)°, β = 92.423(2)°, γ = 104.752(2)°, V = 716.31(1) Å3, Z = 2. Complex 2 crystallizes in triclinic space group $P{\bar 1}$ with a = 8.8652(4) Å, b = 8.9429(4) Å, c = 10.6390(4) Å, α = 89.520(2)°, β = 69.123(2)°, γ = 75.2440(1)°, V = 758.92(6) Å3, Z = 2. Complex 3 crystallizes in monoclinic space group Cc with a = 11.1521(1) Å, b = 15.3961(1) Å, c = 17.7419(1) Å, β = 105.715(3)°, V = 2932.4(5) Å3, Z = 4. Complexes 2 and 3 are isomeric with different coordination modes of adipato ligand. Both of them possess the two‐fold interpenetrated 3‐D pcu topological net.
Magnesium‐Tin Substitution in NiMg2
Authors: Hlukhyy Viktor , Rodewald Ute Ch. , Pöttgen Rainer
Published: November 2005

The binary intermetallic compound NiMg2 (own structure type) forms a pronounced solid solution NiMg2−xSnx. The structure of NiMg1.85(1)Sn0.15(1) was refined on the basis of single crystal X‐ray data: P6422, a = 520.16(7), c = 1326.9(1) pm, wR2 = 0.0693, 464 F2 values, and 20 variables. With increasing magnesium/tin substitution, the structure type changes. Crystals with x = 0.22 and 0.40 adopt the orthorhombic CuMg2 type: Fddd, a = 911.0(2), b = 514.6(1), c = 1777.0(4) pm, wR2 = 0.0427, 394 F2 values for NiMg1.78(1)Sn0.22(1), and a = 909.4(1), b = 512.9(1), c = 1775.6(1) pm, wR2 = 0.0445, 307 F2 values for NiMg1.60(1)Sn0.40(1) with 19 variables per refinement. The nickel atoms build up almost linear chains with Ni–Ni distances between 260 and 263 pm in both modifications where each nickel atom has coordination number 10 with two nickel and eight Mg/Sn neighbors. Both magnesium sites in the NiMg2 and CuMg2 type structures show Mg/Sn mixing. The Ni polyhedra are condensed leading to dense layers which show a different stacking sequence in both structure types. The crystal chemical peculiarities of these intermetallics are briefly discussed.
Eine neue, hexagonale Modifikation von AgNiO2
Authors: Sörgel Timo , Jansen Martin
Published: November 2005

A New Hexagonal Modification of AgNiO2

AgNiO2 was prepared from a preoxidized coprecipitate of Ag2O and Ni(OH)2 followed by keeping at 550 °C under an oxygen pressure of 130 MPa. According to the powder and single crystal X‐ray analysis of the crystal structure (P63/mmc, Z = 2, a = b = 2.93653(3), c = 12.2369(1) Å), a new 2H‐polytype of AgNiO2 had formed. Qualitatively, the magnetic properties correspond to those found for 3R‐AgNiO2, while the resistivity is showing a different dependence on temperature.
Synthesis and Structure of Novel Dimethylcobalt(III) Complexes Containing Trimethylphosphine and Salicylaldiminato(N:O) Ligands
Authors: Li Xiaoyan , Huang Liye , Sun Hongjian , Li Mu
Published: November 2005

Dimethyl(salicylaldiminato[N:O])cobalt complexes [CoMe2(2‐O‐C6H1R1R2 R3‐CH=NR4)L2] (L=PMe3) (1 ‐ 6) have been prepared through the reaction of [CoMe3(PMe3)3] with the corresponding substituted salicylaldimine. The complexes were characterized with IR, 1H NMR, 13C NMR, 31P NMR and elemental analyses. The X‐ray crystal structure of complex 1 shows an octahedral coordination of cobalt, with two equatorial cis‐methyl groups opposite to the planar N:O‐chelate ring.
Synthesis, Spectrothermal Behaviour and Molecular Structure of Aquaorotatotriethanolaminenickel(II) Monohydrate
Authors: Yeşilela Okan Zafer , Ölmez Halis , Uçar İbrahim , Bulut Ahmet , Kazak Canan
Published: November 2005

The aquaorotatotriethanolaminenickel(II) monohydrate, [Ni(HOr)(H2O)(tea)]·H2O (1), was synthesized and characterized by means of elementel analysis, IR and UV‐Vis, spectroscopy, magnetic susceptibility, thermal analysis and X‐ray diffraction techniques. The nickel ion in [Ni(C5H2N2O4)(H2O)(N(C2H4OH)3)] is chelated to the deprotonated N3 pyrimidine atom and to the carboxylate oxygen atom of the bidentate orotate dianion, and to the one nitrogen and two oxygen atoms of the tridentate triethanolamine molecule and its octahedral geometry is completed by an aqua ligand. It crystallizes in the monoclinic system, space group P21/c with lattice parameters a = 7.1528(5) Å, b = 19.4903(14) Å, c = 11.8085(8) Å, β = 106.237(5)°, V = 1580.55(19) Å3, Z = 4. An extensive three dimensional network of Ow‐H…O, N‐H…O and O‐H…O hydrogen bonds, π‐π and π‐ring interactions are responsible for crystal stabilization. The decomposition reaction take places in the temperature range 20‐1000 °C in the static air atmosphere. Thermal decomposition of 1 proceeds in three stages.
Ce29Al14I28: Ein Komposit aus intermetallischer Phase und Metallclustern
Authors: Oeckler Oliver , Mattausch Hansjürgen , Simon Arndt
Published: November 2005

Ce29Al14I28: A Composite of Intermetallic Phase and Metal Clusters

Single crystals of Ce29Al14I28 form at 900 °C from CeI3, Ce and Al. The compound crystallises in C2/m with a = 19.471(3), b = 4.308(1), c = 19.526(3) Å und β = 102.75(2)°. Pronounced diffuse scattering occurs and is discussed in terms of special disordered arrangements of discrete building units. The structure of Ce29Al14I28 is composed of two characteristic substructures. One part of the Ce atoms forms pairs of face‐linked trigonal prisms which are connected into layers via edges. Al atoms in the prism centers are arranged in ribbons of planar Al6 rings as in the structure of Ce3Al2I2. Between these ordered layers another kind of layers of close‐packed I atoms occur whose octahedral voids are partially occupied by Ce atoms. Some of the I‐atoms are substituted by Al which are completely surrounded by Ce atoms resulting in octahedral Ce6Al clusters. Most of these clusters are connected into Ce10Al2 units via edge‐sharing, and such units are rather ordered within one layer, however, with no long range order and no correlation with adjacent layers. The prism layers represent sections of an intermetallic phase which are separated by non‐metallic cluster structures.
Organically‐Templated Zinc and Thorium Sulfates with Chain and Layered Structures
Authors: Behera J. N. , Rao C. N. R.
Published: November 2005

Amine‐templated zinc sulfates of the formulae, [Zn(SO4)(H2O)2(C10N2H8)] (I) and [C3N2H12][Zn(SO4)] (II) both with linear structures have been prepared under hydro/solvothermal conditions. Of these, I has the chain structure formed by ZnO4N2octahedra and SO4 tetrahedra, while II comprises ladders formed by corner‐sharing four‐membered rings. Amine‐templated thorium sulfates of the formula [HN(CH2)6NH]2[Th2(SO4)6(H2O)2]·2H2O, (III) and [H2N(CH2)4NH2][Th3(SO4)7(H2O)4]·5H2O (IV) are also obtained under hydrothermal conditions. III has a sheet structure consisting of cages whereas IV has a two‐dimensional structure derived from the connectivity of ladders.
Synthesis and Characterization of Methylzinc Tri(tert‐butyl)silylphosphanide as well as Related Sodium and Potassium Phosphanylzincates
Authors: Sapelza Gerhard , Mayer Peter , Westerhausen Matthias
Published: November 2005

The reaction of dimethylzinc and tri(tert‐butyl)silylphosphane in toluene yielded dimeric methylzinc tri(tert‐butyl)silylphosphanide (1) which crystallized tetrameric. Compound 1 was deprotonated with sodium in DME and the solvent‐separated dimeric ion pair [(dme)3Na]+ [(dme)Na(MeZn)2(μ‐PSitBu3)2]− (2) was isolated. The reaction of 1 in THF with two equivalents of potassium and one equivalent of tri(tert‐butyl)silylphosphane gave dimeric [{tBu3Si(H)P}{(thf)2K}2(MeZn)(PSitBu3)]2 (3). Both of these phosphanylzincates contain Zn2P2 cycles with Zn‐P bond lengths of approximately 237 pm, whereas in 1 larger Zn‐P bond lengths of 248.5 pm were found due to the larger coordination numbers of the phosphorus and zinc atoms.
Sol‐Gel Preparation and Characterization of Codoped Yttrium Aluminium Garnet Powders
Authors: Leleckaite Asta , Kareiva Aivaras , Bettentrup Helga , Jüstel Thomas , Meyer H.‐Jürgen
Published: November 2005

A sol‐gel method has been developed to prepare lanthanide‐codoped yttrium aluminium garnet (Y3Al5O12, YAG) ceramic samples. The XRD patterns of the polycrystalline Y3Al5O12:Nd,Ho and Y3Al5O12:Nd,Er powders sintered at 1000 °C showed the formation of monophasic garnet materials. A homogeneous distribution of rare‐earth dopants in the YAG lattice was achieved in both cases. The morphological characterization of lanthanide‐codoped YAG by scanning electron microscopy (SEM) showed the formation of highly agglomerated nanocrystalline samples. The luminescence properties of sol‐gel derived doubly activated yttrium aluminium garnet samples were also investigated in the present study.
Crystal Structure, Electronic Structure, and Luminescence of Cs2KYF6:Pr3+
Authors: Schiffbauer Daniel , Wickleder Claudia , Meyer Gerd , Kirm Marco , Stephan Michael , Schmidt Peter C.
Published: November 2005

The crystal structure, electronic states and VUV spectroscopic behaviour of Cs2KYF6 doped with Pr3+ ions have been investigated both by experimental and theoretical methods. Cs2KYF6 (${\rm F}m{\bar 3}m$, Z = 4, a = 945.5(3) pm, R1all = 0.0297) crystallizes with the cubic elpasolite type of structure. The local relaxation of the activator ions in the host lattices has been calculated by the projector augmented wave method (computer code VASP). The electronic states have been calculated using a spin density functional procedure based on the atomic sphere approximation (computer code ASW). VUV spectroscopic measurements show fast 4f15d1 → 4f2 emission of nanosecond duration as well as slow 4f2 → 4f2 emission depending on the excitation energy which indicates the occupation of different sites in the host lattice. This assumption was verified by a recently developed quantum mechanical method. The combination of the experimental and the theoretical results show that the Pr3+ ions are occupying three different sites, namely the Y3+ and the Cs+ site as well as the K+ site.
[p‐tBu‐calix[4](OMe)2(OBeCl)2]: The First Structually Characterized Beryllium Calixarene Complex
Authors: Gottfriedsen Jochen , Blaurock Steffen
Published: November 2005

Treatment of [p‐tBu‐calix[4](OMe)2(OLi)2] with two equivalents of BeCl2 gave the unprecedented dinuclear beryllium complex [p‐p‐tBu‐calix[4](OMe)2(OBeCl)2], which was structurally characterized, both in solution (NMR) and in the solid state (X‐ray structure analysis).
Giant Cell Tumor of Soft Tissue with Pulmonary Metastases: Pathologic and Cytogenetic Study
Authors: Guo Hua , Garcia Roberto A. , Perle Mary Ann , Amodio John , Greco M. Alba
Published: November 2005

Giant cell tumor of soft tissue (GCTST) has gained general acceptance as an uncommon but distinct primary soft tissue tumor since it was first described in 1972. GCTST is predominantly seen in adults and typically shows uniformly dispersed osteoclast-like giant cells admixed with oval to polygonal mononuclear cells. It usually follows a benign clinical course, although the malignant variant has been described in cases in which the mononuclear cells demonstrate obvious dysplastic features. It is still not clear whether the two variants belong to the spectrum of the same tumor. No cytogenetic chromosomal abnormalities have been reported in the literature of GCTST. Interestingly, the osseous counterpart of giant cell tumor, which shares similar histologic features, quite often displays a telomeric association at the cytogenetic level, a finding that has never been reported in GCTST. We report the case of a 12-year-old girl with GCTST of the right leg that metastasized to the lung. Cytogenetic studies from the primary tumor showed the phenomenon of telomeric association involving multiple chromosomes.
How to analyze long‐term insect population dynamics under climate change: 50‐year data of three insect pests in paddy fields
Authors: Yamamura Kohji , Yokozawa Masayuki , Nishimori Motoki , Ueda Yasuo , Yokosuka Tomoyuki
Published: November 2005

We can precisely predict the future dynamics of populations only if we know the underlying mechanism of population dynamics. Long‐term data are important for the elucidation of such mechanisms. In this article we analyze the 50‐year dynamics of annual light‐trap catches of three insect pest species living in paddy fields in Japan: the rice stem borer,Chilo suppressalis(Walker) (Lepidoptera: Pyralidae); the green rice leafhopper,Nephotettix cincticeps(Uhler) (Hemiptera: Deltocephalidae); and the small brown planthopper,Laodelphax striatellus(Fallén) (Hemiptera: Delphacidae). We separate the long‐term dynamics into two components by using locally weighted scatterplot smoothing: (1) the underlying dynamics of populations, and (2) the influence of the past changes in the environment. The former component is analyzed by response surface analysis and vector autoregression to evaluate the nonlinearity of density‐dependence and the inter‐specific influence of density, respectively. On the basis of these analyses, we perform the state‐space model analyses. The state‐space model selected by Akaike's information criterion indicates that the observed number of light‐trap catches ofC. suppressalisandN. cincticepsin summer increases with increasing temperatures in the previous winter. It also indicates that the influence of temperature is not carried over to the next year. We utilize the selected model to predict the impact of global warming on these species, by substituting the temperature predicted by a general circulation model.