bluuebunny/crossref_metadata_2025 huggingface dataset:
Presumed versus real artifacts of the Ewald summation technique: The importance of dielectric boundary conditions
Authors: Boresch Stefan , Steinhauser Othmar
Published: July 2012

Despite its widespread use the Ewald summation method has been criticized for introducing spatial periodicity in the simulation system. The question whether this leads to artifacts is rigorously addressed by comparing the electric field obtained with the Ewald method to that of an unmodified Coulomb potential. It is demonstrated that the Ewald potential ϕEW is a solution of the Poisson equation under toroidal (periodic) boundary conditions; however, ϕEW gives also rise to an implicit contribution analogous to a reaction field. This additional term is connected to the dielectric boundary conditions employed in the simulation, and we show how to adjust these in a physically meaningful manner by adding an explicit reaction field term. To verify the theoretical considerations and to study the effects which modifying the dielectric boundary conditions has on the properties of the simulated system, we calculate the static dielectric constant, the distance‐dependent G‐factor, and the relaxation time of the net dipole moment of SPC water. The commonly used tin‐foil boundary conditions (characterized by a formal dielectric constant \documentclass{article}\pagestyle{empty}\begin{document}$ \varepsilon _{{\rm{EW}}}^{{\rm{eff}}} $\end{document} = ∞) are found to overstabilize the correlation between dipoles at larger distances; therefore, we recommend to adjust the dielectric boundary conditions so that \documentclass{article}\pagestyle{empty}\begin{document}$ \varepsilon _{{\rm{EW}}}^{{\rm{eff}}} = \varepsilon _0 $\end{document}, where ϵ0 is the intrinsic static dielectric constant of the simulated system.
Radicals occurring during the electroreduction of acrylic acid at mercury cathodes detected by electrochemical in situ EPR spectroscopy
Authors: Fahr T. , Petr A. , Dunsch L.
Published: July 2012

We performed electrochemical reduction investigations of acrylic acid and methylacrylate in aqueous solutions at a mercury cathode. Tetraalkylammoniumhalides were used as supporting electrolytes and the pH was adjusted in the range of pH = 3–12. Electrolyses in 1 M solutions of acrylic acid have yielded oligomers with a degree of polymerization depending on the pH value. At pH>pKs + 1 the acrylate anion is reduced and forms oligomers, if alkali ions are absent. Polarographic techniques are used to characterize the electrochemical behaviour of the acid and the ester, especially the coupling of two monomeric units, that was found as a radical‐substrate coupling reaction for the acrylate anion and an ion‐substrate coupling for the ester. The radical species were detected and characterized by electrochemical in situ EPR spectroscopy. The EPR spectrum is attributed to a propagating chain radical of the acrylate anion. In the case of methylacrylate no EPR spectrum could be recorded during the electroreduction. Finally, a reaction scheme for the electrochemical reduction of acrylate anions in aqueous media containing tetraalkylammonium cations is presented.
Nanoclusters of semiconductors and metals: Colloidal nano‐particles of semiconductors and metals: Electronic structure and processes
Authors: Henglein Arnim
Published: July 2012

The electronics of colloidal nano‐particles of semiconductors and metals has been one of the fastest growing research fields in physical chemistry for the past 10 years. The historical development is briefly reviewed and a number of fundamental effects and processes are described. They include the transition from the compact material to the atom, heterogeneous photo‐catalysis, and various aspects of nano‐electrochemistry, such as the storage of excess electrons and metal deposition on nano‐particles. Preparative aspects, such as the synthesis of composite metal and semiconductor particles and of nano‐crystals of semiconductors are also discussed.
Scaling law for structural metastability in semiconductor nanocrystals
Authors: Alivisatos A. P.
Published: July 2012

In contrast to extended solids, nanometer size crystals convert from one structure to another by single nucleation events, and the transformation obey simple kinetics. Barrier heights are observed to increase in nanocrystals of larger size, but also depend on the nature of the nanocrystal surface. These results are analogous to magnetic phase transitions in nanocrystals and suggest some general rules which may be of use in the discovery of new metastable phases.
Cadmium nanoclusters with phenylselenolato‐ and phenyltellurolato ligands synthesis and structural characterization of [Cd17Se4(SePh)24(PPh3)4][Cd8Se(SePh)12Cl4], [Cd(DMF)6][Cd8Se(SePh)12Cl4], [Cd8Se(SePh)14(PPh3)2], [Cd8Se(SePh)14(DMF)3] and [Cd8Te(TePh)14(PEt3)3]
Authors: Behrens Silke , Fenske Dieter
Published: July 2012

A method of synthesis for cadmium selenide and cadmium telluride clusters is proposed. PhSeSiMe3 reacts with [CdCl2(PPh3)2] to yield a series of cadmium selenide clusters depending on the kind of solvent used. The reaction of PhTeSiMe3 with CdCl2 and PEt3 yields a cadmium telluride cluster. Crystalline products suitable for single‐crystal X‐ray analysis could be obtained. We describe the molecular structures of [Cd17Se4(SePh)24(PPh3)4][Cd8Se(SePh)12Cl4] (1), [Cd(DMF)6][Cd8Se(SePh)12Cl4] (2), [Cd8Se(SePh)14(PPh3)2] (3), [Cd8Se(SePh)14(DMF)3] (4) and [Cd8Te(TePh)14(PEt3)3] (5).
Mie resonances: Sensors for physical and chemical cluster interface properties
Authors: Kreibig U. , Gartz M. , Hilger A.
Published: July 2012

Metal clusters exhibit unique optical properties due to the excitation of Mie plasmon resonances. It is well known since decades that measured resonances of clusters, surrounded by some adsorbate, or some solid or liquid embedding material (as e.g., in colloidal systems), are often not described quantitatively by Mie's theory. Only recently, these discrepancies were traced back to complex physical and chemical influences of the cluster‐matrix interlayer onto the optical response. They prove often to be more important than cluster size effects.

These findings opened a new field of surface/interface research where deviations of measured Mie resonances from the predictions of Mie's theory are used as sensitive sensors for physical and chemical interface properties and processes in cluster‐matter.

By combining optical spectroscopy experiments on free clusters in UHV and on the same clusters after embedding, this method was calibrated to separate, quantitatively, the cluster‐matrix interface effects from other cluster effects like shape and structure effects, nonlocal dielectric effects and cluster size effects.

Among all metals, silver exhibits the most pronounced Mie resonances, so silver clusters were used as model systems and were embedded in a broad variety of solid and liquid embedding media, in course of the investigations reported in the present Progress Report.

A theoretical description of the obtained data, based upon static and dynamic charge transfer processes of the cluster electrons into/out of adsorbate states is, however, only at its beginning. It allows to ascribe the extremely short decay times of the resonances of the order of 1 to 10 fs to phase relaxation processes; the decay times are in good correspondence with results of direct femtosecond‐experiments.
Fullerenes: Aspects, prospects, limits and speculations
Authors: Hennrich Frank H. , Eisler Hans‐Jürgen , Gilb Stefan , Gerhardt Philip , Wellmann Ralf , Schulz Robert , Kappes Manfred M.
Published: July 2012

In ten years fullerenes have gone from structural speculation to single crystals as ever more efficient preparation and separation procedures have been developed. Today fullerene solids comprise an extensive family of all‐carbon materials assembled from a large number of different ∼ 1 nm sized subunits. We discuss a number of issues related to the unique electronic and geometric structure of these molecular subunits.
Nanocrystalline metals and oxides II: Reverse microemulsions
Authors: Härtl W. , Beck Ch. , Roth M. , Meyer F. , Hempelmann R.
Published: July 2012

In this contribution the synthesis of nanocrystalline metal oxides and the formation of NH4MnF3 by microemulsion techniques is investigated in detail. The size and size distribution of the primary reverse micelles are determined by dynamic light scattering. Further it was possible to characterize intermediate species in the reaction process. The size of the final nanocrystal material was evaluated from the line broadening of X‐ray reflections. The size distribution is very narrow and for the metaloxides a strong correlation exists between the size of the final product and the reverse micelles.
QMS‐controlled production of nanocrystalline metals by inert gas condensation in a flow system
Authors: Daub O. , Langel W. , Reiner C. , Kienle L.
Published: July 2012

Nanocrystals of about 40 nm in size are produced by evaporation of zinc in a flow system. The metal atom concentration is monitored in relation to the argon carrier by a quadrupole mass spectrometer. The aggregation kinetics are observed on a time scale of 10‐100 ms by varying the distance between evaporation source and mass spectrometer inlet. Several grams of the resulting metal powder were retained in a filter and studied by powder diffraction, neutron small angle scattering and scanning electron microscopy.
Anomalous elastic behaviour of Pb0.76Ca0.24TiO3 (PTC) at the transition from the amorphous to the nanocrystalline state compared to Pb0.88La0.08(Zr0.65Ti0.35)O3 (PLZT)
Authors: Holtwick R. , Ziebert C. , Marx M. , Schmitt H. , Krüger J. K. , Birringer R. , Jiménez B.
Published: July 2012

Thin amorphous films of PTC and PLZT of 1‐3 μm thickness were produced by rf‐sputtering at ambient temperature. Different grain sizes between the subnanometer and the micrometer region could be prepared by a subsequent annealing process. The increasing size of the crystallites was characterised by profile analysis of x‐ray powder diffraction spectra. It is expected that the small grain size of compact nanocrystalline materials will have drastic influences on their elastic properties. High resolution Brillouin spectroscopy was used to probe the hypersonic properties of the two materials at ambient temperature. For the PLZT samples the elastic modulus c11 shows the expected increase at the transition from the amorphous to the nanocrystalline state. On the contrary the PTC samples exhibit a surprising elastic instability in the same region.
Electrochemical and photoelectrochemical insertion and transport of hydrogen in pyrite
Authors: Bungs M. , Tributsch H.
Published: July 2012

The (photo) electrochemical insertion of hydrogen into a pyrite electrode was studied in an electrochemical two compartment cell. Investigation of the oxidative hydrogen release through the palladium covered back side permitted the determination of relevant kinetic and energetic properties. Hydrogen was found to diffuse with a diffusion coefficient of D = 10−5 cm2/s after sufficient traps (1018 per cm3) were saturated. Upon illumination the hydrogen permeation rate P(P = ratio of penetrating hydrogen atoms to electrochemically reduced protons) can be increased from P = 0.45 up to P = 0.80. The mechanism responsible for the photoinduced insertion and transport of hydrogen is analyzed. The relevance of photo induced proton insertion mechanisms for information storage and energy conversion is discussed.
The kinetics and mechanism of pyrite thermal decomposition
Authors: Hong Y. , Fegley B.
Published: July 2012

Pyrite (FeS2) decomposition in He, N2, CO2‐CO‐SO2, O2‐CO2 and H2S‐H2 gas mixtures was studied from 400–590°C using optical microscopy, X‐ray diffraction, electron microprobe analyses, and gas chromatography. The rate constants were determined from the weight loss and the thickness change of pyrite in reacted samples. The temperature dependent composition of the product, pyrrhotite (Fe1‐xS), was measured by electron microprobe analysis and X‐ray diffraction. Pyrite decomposition to pyrrhotite and sulfur vapor (dominantly S2) was observed in all gases and follows linear kinetics. The apparent activation energy of pyrite thermal decomposition is 297 + 34 kJ mol−1 in inert gases (e.g. He, N2), and 275 + 20 kJ mol−1 in purified CO2 and in low concentration CO‐SO2 gas mixtures with CO2. The rate constants are the same regardless of gas composition at a given temperature. In oxidizing (O2‐CO2) or reducing (H2S‐H2) gas mixtures, the rate constants are larger than that in inert gases because additional reactions between pyrite and oxidizing/reducing gases accelerate the overall process while reducing the apparent activation energies. A mechanism of pyrite decomposition, which explains our experimental results, as well as the discordant activation energy data in the literature, is proposed.
Magnetic properties of new thio‐ and oxo‐verdazyls
Authors: Ballüder K. , Kelemen M. , Pérez F. , Pilawa B. , Wachter Ch. , Dormann E.
Published: July 2012

Crystalline samples of the free radicals 1,3,5‐triphenyl‐6‐thio‐verdazyl (TPTV), 1,5‐diphenyl‐3‐thienyl‐6‐thio‐verdazyl (DPTTV), 1,3,5‐triphenyl‐6‐oxo‐verdazyl (TPOV) and 1,5‐diphenyl‐3‐thienyl‐6‐oxo‐verdazyl (DPTOV) were magnetically characterized by SQUID magnetometry, specific heat and electron spin resonance. The strength of antiferromagnetic exchange interaction is increased by almost an order of magnitude in thio‐verdazyls compared to the familiar verdazyl 1,3,5‐triphenyl‐verdazyl. Magnetic order at above 5 K and hysteresis loops with very low field metamagnetic transitions are observed in both oxo‐verdazyls.
Solvent effects on the proton‐transfer reactions of 7‐hydroxycoumarin and its 4‐methyl derivative with tertiary amines in the ground and excited singlet states [1]
Authors: Mizoguchi Hiroki , Kubo Kanji , Sakurai Tadamitsu , Inoue Hiroyasu
Published: July 2012

UV absorption, fluorescence, and 13C NMR analyses of the proton‐transfer reactions between the title compounds (HC) and tertiary amines showed that the hydrogen‐bonded hydroxycoumarin tautomer anion III (which is stable in the ground state at room temperature) is exclusively produced in the polar aprotic solvent, acetonitrile, containing 1,8‐diazabicyclo[5.4.0]undec‐7‐ene. In addition, HC in the ground state was found to give the hydrogen‐bonded complex I and HC anion II in the presence of the less basic amines, pyridine and triethylamine, respectively, but not to produce the HC tautomer anion III. Both the less polar aprotic solvents (1,4‐dioxane and benzene) and a methyl substituent (that is introduced into the coumarin ring) had a tendency to decrease the thermodynamic stability of a given proton‐transferred ion pair. On the other hand, it was confirmed that the protic polar solvent, methanol (which is able to form a hydrogen‐bonded complex with HC) greatly accelerates the production of the ground‐state tautomer ion pair through the strong hydrogen‐bonding solvation of this ion pair. Close examination of the fluorescence and its lifetime of the HC anion and the HC tautomer anion (the formation of which is markedly enhanced in the excited singlet state) strongly suggested that the former anion serves as a precursor of the latter.
An FT‐IR study on the structure of water solubilized by cetyltrimethylammonium bromide reverse aggregates in chloroform/n‐Dodecane
Authors: Novaki Luzia P. , El Seoud Omar A. , Lopes Júlio C. D.
Published: July 2012

The structure of water (4% D2O in H2O, v/v) solubilized by the reverse aggregates of cetyltrimethylammonium bromide in a chloroform/n‐dodecane mixture (6:4, v/v) was probed by FT‐IR. The vOD band of solubilized HOD was recorded as a function of the [water]/[surfactant]molar ratio, W/S, from 2.1 to 40.2. Curve fitting of this band showed the presence of a main peak at 2518+7 cm−1 and two small ones at 2365+42 cm−1 and 2662+20 cm−1. At any W/S the main peak corresponds to 90+2% of the total peak area, and it obeys Beer's law. As a function of increasing W/S, the frequency of the main peak decreases, whereas its full width at half‐height increases, values of both properties at W/S of 40.2 are close to the corresponding ones of HOD in bulk aqueous phase. These results show that the reverse aggregate‐solubilized water, although different from bulk water, does not seem to coexist in “layers” of different degrees of structure, as suggested, e.g., by the multi‐state water solubilization model.
Surface order effects on the dynamics in thin free standing films of smectic liquid crystals
Authors: Becker A. , Stegemeyer H.
Published: July 2012

The Goldstone mode has been measured in a homeotropically oriented ferroelectric liquid crystal in SSFLC cells and in free standing films by means of optical reflectivity. In cells the Goldstone mode was found only in the smectic C* phase as expected. In the free standing films, however, the Goldstone mode was still detectable several degrees above the bulk phase transition temperature to the smectic A phase. This effect is due to a molecular tilt in the boundary layers of the smectic A film caused by surface ordering.
Application of Polyaniline and Polyaniline/Multiwalled Carbon Nanotubes‐Coated Fibers for Analysis of Ecstasy
Authors: Khajeamiri A. R. , Kobarfard F. , Bayandori Moghaddam A.
Published: July 2012

A fiber coated by polyaniline (PANI) was obtained through electrochemical deposition and applied for solid‐phase microextraction (SPME). The same method was applied for the preparation of an SPME fiber coated by a PANI/multiwalled carbon nanotubes (PANI/MWCNTs) composite. The prepared fibers were employed for extraction of methylenedioxymethamphetamine (MDMA) hydrochloride from aqueous and chloroform samples. The resulting substances were analyzed by gas chromatography‐mass spectrometry. The developed method proved to be simple with high reproducibility. The amount of extracted MDMA hydrochloride from aqueous solution and MDMA from chloroform solution by the PANI/MWCNTs fiber was about 3.5‐fold and 2‐fold that of the one without CNTs. It could be suggested that the composite material with CNTs has both an augmented surface area and an elevated adsorptive capacity which lead to the increased extractive capacity for MDMA.
Selected‐Control Synthesis of Monodisperse Fe3O4@C Core–Shell Spheres, Chains, and Rings as High‐Performance Anode Materials for Lithium‐Ion Batteries
Authors: Li Lu , Wang Tingting , Zhang Lingyu , Su Zhongmin , Wang Chungang , Wang Rongshun
Published: July 2012

A method is reported for the first time for the selected‐control, large‐scale synthesis of monodispersed Fe3O4@C core–shell spheres, chains, and rings with tunable magnetic properties based on structural evolution from eccentric Fe2O3@poly(acrylic acid) core–shell nanoparticles. The Fe3O4@C core–shell spheres, chains, and rings were investigated as anode materials for lithium‐ion batteries. Furthermore, a possible formation mechanism of Fe3O4@C core–shell chains and rings has also been proposed.
ChemInform Abstract: Substitutional Mechanism of Ni into the Wide‐Band‐Gap Semiconductor InTaO4 and Its Implications for Water Splitting Activity in the Wolframite Structure Type.
Authors: Malingowski Andrew C. , Stephens Peter W. , Huq Ashfia , Huang Qingzhen , Khalid Syed , Khalifah Peter G.
Published: July 2012

Substitution of Ni for In in InTaO4 is reinvestigated by synchrotron X‐ray and neutron powder diffraction, diffuse reflectance spectroscopy, XANES, and magnetic susceptibility measurements, providing insights into its previously reported photoactivity.
ChemInform Abstract: High‐Density Chemical Intercalation of Zero‐Valent Copper into Bi2Se3 Nanoribbons.
Authors: Koski Kristie J. , Cha Judy J. , Reed Bryan W. , Wessells Colin D. , Kong Desheng , Cui Yi
Published: July 2012

Up to 60 at.% copper can be intercalated into layered Bi2Se3 nanoribbons without disrupting the host lattice.
ChemInform Abstract: Novel Synthesis and Structural Analysis of Ferrihydrite.
Authors: Smith Stacey J. , Page Katharine , Kim Hyunjeong , Campbell Branton J. , Boerio‐Goates Juliana , Woodfield Brian F.
Published: July 2012

Chemically pure ferrihydrite crystallites with sizes of 2—6 nm are prepared by a solvent‐deficient method by grinding 1:3 molar mixtures of solid Fe(NO3)3·9H2O and NH4HCO3 followed by drying the resulting slurry in air between 80 and 100 °C.
ChemInform Abstract: Electrochemical Deoxygenation of Primary Alcohols.
Authors: Lam Kevin , Marko Istvan E.
Published: July 2012

A new one‐pot electrotransesterification—electrodeoxygenation process allows the deoxygenation of primary alcohols without good tolerance for functional and protecting groups.
ChemInform Abstract: Modular Synthesis of Optically Active Lactones by Ru‐Catalyzed Asymmetric Allylic Carboxylation and Ring‐Closing Metathesis Reaction.
Authors: Takii Koichiro , Kanbayashi Naoya , Onitsuka Kiyotaka
Published: July 2012

A new synthetic route to optically active unsaturated γ‐ and δ‐lactones (IV) and (VII) is demonstrated via asymmetric allylic carboxylation with planar‐chiral Ru‐catalyst and subsequent ring‐closure metathesis reaction.
ChemInform Abstract: Reaction of 2‐Alkoxy‐4,5‐diphenyl‐1,3‐oxazin‐6‐one with Different Alcohols and Elucidation of the Products.
Authors: Assadieskandar Amir , Amini Mohsen , Haukka Matti , Shafiee Abbas
Published: July 2012

In contrast to a previous report, reaction of title compounds (I) and (IV) with methanol (II) under reflux results in formation of carbamate esters (III), (V), and (VI) involving cleavage of the oxazinone ring.
ChemInform Abstract: Nickel‐Catalyzed Aromatic Finkelstein Reaction of Aryl and Heteroaryl Bromides.
Authors: Cant Alastair A. , Bhalla Rajiv , Pimlott Sally L. , Sutherland Andrew
Published: July 2012

The reaction can be accelerated by means of microwave irradiation.
ChemInform Abstract: Heck—Matsuda Reaction for Allylic Nitro Compounds: A Short Asymmetric Synthesis of an FTY720 Derivative.
Authors: Nakano Toshiki , Miyahara Mizuki , Itoh Toshiyuki , Kamimura Akio
Published: July 2012

By application of the optimal dibenzylideneacetone palladium catalyst Pd2(dba)3, (Ia), or (Ib), aryldiazonium salts bearing electron‐donating or electron‐deficient substituents are coupled with allylic nitro compound (II) at room temperature to give cinnamyl nitro compounds in good yields, with some exceptions.
ChemInform Abstract: Enantioselective Oxidation of Racemic Secondary Alcohols Catalyzed by Chiral Mn(III)‐Salen Complexes with N‐Bromosuccinimide as a Powerful Oxidant.
Authors: Xu Daqian , Wang Shoufeng , Shen Zhiqiang , Xia Chungu , Sun Wei
Published: July 2012

The methodology works efficiently for numerous secondary alcohols including benzylic alcohols with ortho substituted aromatic rings.
ChemInform Abstract: Selective Reduction of Carboxylic Acids to Aldehydes by a Ruthenium‐Catalyzed Reaction with 1,2‐Bis(dimethylsilyl)benzene.
Authors: Miyamoto Konoka , Motoyama Yukihiro , Nagashima Hideo
Published: July 2012

The bifunctional hydrosilane as well as the Ru catalyst are stable towards air and moisture.
ChemInform Abstract: Efficient Chiral Monophosphorus Ligands for Asymmetric Suzuki—Miyaura Coupling Reactions.
Authors: Tang Wenjun , et al. et al.
Published: July 2012

The phosphorus compounds (POM) and (PNP) efficiently promote the asymmetric coupling of aromatic boronic acids with aryl bromides bearing bulky amide or phosphorous groups.
ChemInform Abstract: Hf(IV)‐Catalyzed Enantioselective Epoxidation of N‐Alkenyl Sulfonamides and N‐Tosyl Imines.
Authors: Olivares‐Romero Jose Luis , Li Zhi , Yamamoto Hisashi
Published: July 2012

The sulfonyl group is established as an effective directing group for epoxidation reactions.
ChemInform Abstract: An Efficient Synthesis of Azetidines with (2‐Bromoethyl)sulfonium Triflate.
Authors: Fritz Sven P. , Moya Juan F. , Unthank Matthew G. , McGarrigle Eoghan M. , Aggarwal Varinder K.
Published: July 2012

The synthesis of N‐substituted azetidines is extended to the preparation of an oxetane (X) under similar conditions.
ChemInform Abstract: Copper‐Catalyzed Regioselective C—H Aerobic Oxidative Cycloetherification of o‐Arylphenols Bearing an Additional Directing Group.
Authors: Zhao Jiaji , Wang Yong , Zhu Qiang
Published: July 2012

The reaction permits the synthesis of 2,6‐disubstituted dibenzofurans by regioselective activation of the sterically more hindered C—H bond.
ChemInform Abstract: Synthesis of New Thieno[2,3‐d]pyrimidines, Thieno[3,2‐e]pyridines, and Thieno[2,3‐d][1,3]oxazines.
Authors: Kanawade Shrikant B. , Patil Shivaraj P. , Nikam Prashant S. , Gangurde Sachin A. , Jachak Madhukar N. , Toche Raghunath B.
Published: July 2012

A new category of title heterocycles is obtained in satisfactory to very good yields from thiophene derivatives (I) and (II) with simple work‐up and clean products.
ChemInform Abstract: CuSO4—Glucose for in situ Generation of Controlled Cu(I)—Cu(II) Bicatalysts: Multicomponent Reaction of Heterocyclic Azine and Aldehyde with Alkyne, and Cycloisomerization Toward Synthesis of N‐Fused Imidazoles.
Authors: Guchhait Sankar K. , Chandgude Ajay L. , Priyadarshani Garima
Published: July 2012

The simple, efficient, and widely applicable method affords a broad spectrum of N‐heterocyclic systems which are of therapeutic interest.
ChemInform Abstract: The Regioselective Switch for Amino‐NHC Mediated C—H Activation of Benzimidazole via Ni—Al Synergistic Catalysis.
Authors: Shih Wei‐Chun , Chen Wen‐Ching , Lai Ying‐Chieh , Yu Ming‐Shiuan , Ho Jhao‐Jhe , Yap Glenn P. A. , Ong Tiow‐Gan
Published: July 2012

Either branched or linear products can be formed following the conditions A)‐C).
ChemInform Abstract: Synthesis of 3‐(3,5‐Dinitropyrazol‐4‐yl)‐4‐nitrofurazan and Its Salts.
Authors: Sheremetev Aleksei B. , Yudin Igor L. , Palysaeva Nadezhda V. , Suponitsky Kyrill Yu.
Published: July 2012

Reaction of furazan‐modified vinamidinium salt (III) with hydrazine furnishes the pyrazolyl‐furazan skeleton (IV).
ChemInform Abstract: Highly Efficient Asymmetric Mannich Reaction of Dialkyl α‐Diazomethylphosphonates with N‐Carbamoyl Imines Catalyzed by Chiral Broensted Acids.
Authors: Zhang Hui , Wen Xiaojing , Gan Lihua , Peng Yungui
Published: July 2012

The reaction tolerates a wide range of aromatic imines where the ortho‐substituted substrates show decreased reactivity.
ChemInform Abstract: Glycerol as a Recyclable Solvent for Copper‐Catalyzed Cross‐Coupling Reactions of Diaryl Diselenides with Aryl Boronic Acids.
Authors: Ricordi Vanessa G. , Freitas Camilo S. , Perin Gelson , Lenardao Eder J. , Jacob Raquel G. , Savegnago Lucielli , Alves Diego
Published: July 2012

The cross‐coupling reaction of diaryl diselenides (I) and diphenyl ditelluride (IVb) with boronic acids (II) leads to desired diaryl dichalcogenides (III) and (Vb), resp., in good to high yields, whilst low yield of diarylsulfide (Va) is observed in the analogous reaction of diphenyl disulfide (IVa).
ChemInform Abstract: A Water Soluble CuI—NHC for CuAAC Ligation of Unprotected Peptides under Open Air Conditions.
Authors: Gaulier Christelle , Hospital Audrey , Legeret Bertrand , Delmas Agnes F. , Aucagne Vincent , Cisnetti Federico , Gautier Arnaud
Published: July 2012

The reaction does not require the presence of reducing agents or protective additives.
ChemInform Abstract: Catalytic α‐Allylation of Unprotected Amino Acid Esters.
Authors: Fang Ping , Chaulagain Mani Raj , Aron Zachary D.
Published: July 2012

α‐Quaternary α‐allylated amino acid esters are obtained by catalytic allylation reaction of racemic amino acid salts.
ChemInform Abstract: Control the Size and Surface Chemistry of Graphene for the Rising Fluorescent Materials
Authors: Zhu Shoujun , Tang Shijia , Zhang Junhu , Yang Bai
Published: July 2012

Review: 81 refs.
ChemInform Abstract: Endohedral Metallofullerenes — Filled Fullerene Derivatives Towards Multifunctional Reaction Center Mimics
Authors: Rudolf Marc , Wolfrum Silke , Guldi Dirk M. , Feng Lai , Tsuchiya Takahiro , Akasaka Takeshi , Echegoyen Luis
Published: July 2012

Review: 128 refs.
ChemInform Abstract: Total Syntheses of the Elusive Welwitindolinones with Bicyclo[4.3.1] Cores.
Authors: Huters Alexander D. , Styduhar Evan D. , Garg Neil K.
Published: July 2012

Review: 78 refs.
ChemInform Abstract: Merging Chemical Synthesis and Biosynthesis: A New Chapter in the Total Synthesis of Natural Products and Natural Product Libraries
Authors: Kirschning Andreas , Hahn Frank
Published: July 2012

Review: e.g. antibiotics, alkaloids; 53 refs.
ChemInform Abstract: Catalytic Vapor Phase Pyridine Synthesis
Authors: Suresh Kumar Reddy K. , Srinivasakannan C. , Raghavan K. V.
Published: July 2012

Review: 57 refs.
ChemInform Abstract: 2‐Substituted‐pyridazin‐3(2H)‐ones as Green Electrophilic Agents in Synthesis
Authors: Sung Gi Hyeon , Kim Bo Ram , Lee Sang‐Gyeong , Kim Jeum‐Jong , Yoon Yong‐Jin
Published: July 2012

Review: 63 refs.
ChemInform Abstract: Grazing Incidence Polarized Neutron Scattering in Reflection Geometry from Nanolayered Spintronic Systems
Authors: Paul Amitesh
Published: July 2012

Review: 174 refs.
ChemInform Abstract: Viewing Spin Structures with Soft X‐Ray Microscopy
Authors: Fischer Peter
Published: July 2012

Review: 102 refs.
ChemInform Abstract: Rapid Perturbation of Free‐Energy Landscapes: From in vitro to in vivo
Authors: Gelman Hannah , Platkov Max , Gruebele Martin
Published: July 2012

Review: 89 refs.
ChemInform Abstract: Review on Applications of Low Loss Amorphous Metals in Motors
Authors: Ning S. R. , Gao J. , Wang Y. G.
Published: July 2012

Review: 20 refs.
ChemInform Abstract: MOFs for Use in Adsorption Heat Pump Processes
Authors: Henninger Stefan K. , Jeremias Felix , Kummer Harry , Janiak Christoph
Published: July 2012

Review: 80 refs.
ChemInform Abstract: Docetaxel Nanotechnology in Anticancer Therapy
Authors: Zhao Pengxiang , Astruc Didier
Published: July 2012

Review: 176 refs.
ChemInform Abstract: Potential Energy Surfaces for Reactions of X Metal Atoms (X: Cu, Zn, Cd, Ga, Al, Au, or Hg) with YH4 Molecules (Y: C, Si, or Ge) and Transition Probabilities at Avoided Crossings in Some Cases
Authors: Novaro Octavio , del Alba Pacheco‐Blas Maria , Pacheco‐Sanchez Juan Horacio
Published: July 2012

Review: ab initio studies based on quantum mechanics; 104 refs.
Lightweight PIM—a new multicast routing protocol
Authors: Bartczak Tomasz , Zwierzykowski Piotr
Published: July 2012

Multicast holds out great promise to significantly reduce network load between the sender and a group of receivers by delivering a single data stream to many recipients. Protocol‐Independent Multicast (PIM) Sparse Mode and its variant PIM Source‐Specific Multicast (PIM SSM) are the most widely used IP multicast protocols. Protocols offer low latency data delivery capabilities with relatively high reliability and are characterized by large signaling overhead. This article presents a new multicast protocol, called Lightweight PIM (LPIM), tackling the main problem hindering widespread usage of IP multicast protocols, which is a large volume of signaling traffic. Given the existing usability of the PIM family protocols, a decision was made to base the new LPIM protocol on PIM SSM. The improvements used in LPIM lead to a considerable reduction of state data and signaling messages required by LPIM as compared with PIM SSM. Similar to its predecessor, LPIM is capable of handling large groups, although with significantly lower overhead. Copyright © 2012 John Wiley & Sons, Ltd.
An efficient method of P2P traffic identification based on wavelet packet decomposition and kernel principal component analysis
Authors: Du Min , Chen Xingshu , Tan Jun
Published: July 2012

Peer‐to‐peer (P2P) traffic identification is currently an important challenge to network management and measurement. Many approaches based on statistics have been proposed to identify P2P traffic. However, flow features extracted by traditional methods are rough and one‐sided, which might lead to inaccuracy identification of network traffic. Besides, P2P traffic has too many statistical features, which is a challenge to the time complexity and space complexity of the classifier. This work focuses on the study of flow features. First, micro features of flow signals are extracted based on wavelet packet decomposition, and we combine them with the traditional features into combination features. The experimental results show that combination features have better performance than traditional features for P2P traffic identification, and 16 kinds of wavelet functions were tested to find the best one. Second, a feature reduction algorithm based on improved kernel principal component analysis is provided. The results show that the feature reduction algorithm proposed in this paper plays good performance to P2P traffic identification, because it could greatly reduced the number of features while having no affection on identification accuracy. Copyright © 2012 John Wiley & Sons, Ltd.
A study on transmission characteristics of large‐scale multihop wireless LAN using L2 routing
Authors: Miyashita Michifumi , Kurono Masahiro , Takada Jun‐ichi
Published: July 2012

Transmission characteristics of multihop wireless LAN (IEEE 802.11g) are degraded according to the number of hops due to the nature of multiple access control. To decrease the number of hops in a multihop network, a connecting node selection method according to the hop depth is evaluated. To prevent packet congestion due to flooding packets using the L3 routing method, the L2 routing method using only data link layer information such as received power is also evaluated. The maximum number of hops, which indicates the minimum throughput and maximum response time in the multihop network, is effectively decreased even under the condition of high repeater‐node density by using the number of hops together with the received power as the metrics, in comparison with the conventional metric of received power only. © 2012 Wiley Periodicals, Inc. Electron Comm Jpn, 95(8): 1–9, 2012; Published online in Wiley Online Library (wileyonlinelibrary.com). DOI 10.1002/ecj.11394
Synthesis of 3‐Substituted Tetrahydrofuran and 4‐Substituted Tetrahydropyran Derivatives by Cyclization of Dicarboxylic Acids with InBr3/TMDS
Authors: Pehlivan Leyla , Métay Estelle , Delbrayelle Dominique , Mignani Gérard , Lemaire Marc
Published: July 2012

An efficient reduction followed by cyclization of diacid compounds with the InBr3/TMDS system is reported. This system allows the formation of five‐ and six‐membered ring ethers substituted in the 3‐ or 4‐position.
Frizzled homolog proteins, microRNAs and Wnt signaling in cancer
Authors: Ueno Koji , Hirata Hiroshi , Hinoda Yuji , Dahiya Rajvir
Published: July 2012

Wnt signaling pathways play important roles in tumorigenesis and are initiated by binding of Wnt to various receptors including frizzleds (FZDs). FZDs are one of several families of receptors comprised of FZD/LRP/ROR2/RYK in the Wnt signaling pathway. Expression of some FZD receptors are up regulated, thereby activating the Wnt signaling pathway and is correlated with cancer malignancy and patient outcomes (recurrence and survival) in many cancers. The FZD family contains ten genes in humans and their function has not been completely examined including the regulatory mechanisms of FZD genes in cancer. Knockdown of FZDs may suppress the Wnt signaling pathway resulting in decreased cell growth, invasion, motility and metastasis of cancer cells. Recently a number of microRNAs (miRNAs) have been identified and reported to be important in several cancers. MiRNAs regulate target gene expression at both the transcription and translation levels. The study of miRNA is a newly emerging field and promises to be helpful in understanding the pathogenesis of FZDs in cancer. In addition, miRNAs may be useful in regulating FZDs in cancer cells. Therefore, the aim of this review is to discuss current knowledge of the functional mechanisms of FZDs in cancer, including regulation by miRNAs and the potential for possible use of miRNAs and FZDs in future clinical applications.
Emergency ABO‐incompatible liver transplant secondary to fulminant hepatic failure: Outcome, role of TPE and review of the literature
Authors: Maitta Robert W. , Choate Jacquelyn , Emre Sukru H. , Luczycki Stephen M. , Wu YanYun
Published: July 2012

The increasing demand for solid organ transplants has brought to light the need to utilize organs in critical situations despite ABO‐incompatibility. However, these transplantations are complicated by pre‐existing ABO antibodies which may be potentially dangerous and makes the transplantation prone to failure due to rejection with resulting necrosis or intrahepatic biliary complications. We report the clinical outcome of an emergency ABO‐incompatible liver transplant (due to fulminant hepatic failure with sudden and rapidly deteriorating mental status) using a modified therapeutic plasma exchange (TPE) protocol. The recipient was O‐positive with an initial anti‐B titer of 64 and the cadaveric organ was from a B‐positive donor. The patient underwent initial TPE during the peri‐operative period, followed by a series of postoperative daily TPE, and later a third series of TPE for presumptive antibody‐mediated rejection. The latter two were performed in conjunction with the use of IVIg and rituximab. The recipient's anti‐B titer was reduced and maintained at 8 or less 8 months post‐op. However, an elevation of transaminases 3 months post‐transplant triggered a biopsy which was consistent with cellular rejection and with weak C4d positive staining suggestive of antibody mediated rejection. Additional plasma exchange procedures were performed. The patient improved rapidly after modification of her immunosuppression regimen and treatment with plasma exchange. This case illustrates that prompt and aggressive plasma exchange, in conjunction with immunosuppression, is a viable approach to prevent and treat antibody mediated transplant rejection in emergency ABO‐incompatible liver transplant. J. Clin. Apheresis, 2012. © 2012 Wiley Periodicals, Inc.
G‐protein alpha subunits distribution in the cyprid of Balanus amphitrite (=Amphibalanus amphitrite) (Cirripedia, Crustacea)
Authors: Gallus Lorenzo , Ferrando Sara , Gambardella Chiara , Amaroli Andrea , Faimali Marco , Piazza Veronica , Masini Maria Angela
Published: July 2012

The acorn barnacle Balanus amphitrite is a marine crustacean with six nauplius and one cyprid larval stages and a sessile adult, that represent one of the main constituents of sea biofouling. The cyprid is the last larval stage, specialized for settlement, and the study of its biology is interesting also in the frame of antifouling strategies. In this study, a novel approach to the neurobiology of B. amphitrite cyprid has undertaken, studying immunohistochemically the distribution of some G‐protein α subunits (Gαs, Gαo Gαi, and Gαq) on B. amphitrite cyprid. Gαs‐like immunoreactivity was observed in the intestinal mucosa, oral cone, epithelial cells along the outer face of the mantle and thorax; Gαo into the fibers of the neuropile of the central nervous system; Gαi in oil cells, epithelial cells, and limbs and thorax muscles; Gαq was not detected. The results suggest the involvement of the G‐protein α subunits in different tissues and functions that seem to be in agreement with the distribution of the ones from the same class of G‐proteins in vertebrates. Microsc. Res. Tech., 2012. © 2012 Wiley Periodicals, Inc.
Interactions of mustard plants and soil microorganisms after application of sugarcane filter cake and pea residues to an Andosol
Authors: Saifullah Khan Khalid , Castillo Xiomara , Wichern Florian , Dyckmans Jens , Joergensen Rainer Georg
Published: July 2012

In a pot experiment using a strongly P‐fixing Andosol from Nicaragua, the effects of sugarcane–filter cake application on the growth of white mustard (Sinapis alba L.) were compared with those of 13C‐labeled pea residues. The application of pea residues led to a 50% increase and the application of filter cake to a 30% decrease in soil organic matter–derived microbial biomass C compared with the control. In contrast, the application of filter cake resulted in a four times higher content of substrate‐derived microbial biomass C than that of pea residues. The application of organic substrates generally increased microbial biomass N. Mustard growth led to significant increases in microbial biomass P in the control, but also in the organic‐amendment treatments, which always resulted in decreased microbial biomass C : P ratios. Mustard growth also led to increased contents of Bray‐1‐extractable P, but this increase was only significant in the filter cake treatment. The application of pea residues had no effect on the yield of shoot C, but a positive effect on the yield of root C in comparison with the nonamended control. In contrast, the application of filter cake significantly depressed yields of shoot C and root C, due to N immobilization, presumably due to the high concentration of lignin.
Polysiloxane‐Backbone Block Copolymers in a One‐Pot Synthesis: A Silicone Platform for Facile Functionalization
Authors: Boehm Paul , Mondeshki Mihail , Frey Holger
Published: July 2012

Block copolymers consisting exclusively of a silicon–oxygen backbone are synthesized by sequential anionic ring‐opening polymerization of different cyclic siloxane monomers. After formation of a poly(dimethylsiloxane) (PDMS) block by butyllithium‐initiated polymerization of D3, a functional second block is generated by subsequent addition of tetramethyl tetravinyl cyclotetrasiloxane (D4V), resulting in diblock copolymers comprised a simple PDMS block and a functional poly(methylvinylsiloxane) (PMVS) block. Polymers of varying block length ratios were obtained and characterized. The vinyl groups of the second block can be easily modified with a variety of side chains using hydrosilylation chemistry to attach compounds with Si—H bond. Conversion of the hydrosilylation used for polymer modification was investigated.
Snowballing Radical Generation Leads to Ultrahigh Molecular Weight Polymers
Authors: Laurino Paola , Hernandez Hugo F. , Bräuer Judith , Krüger Kathleen , Grützmacher Hansjörg , Tauer Klaus , Seeberger Peter H.
Published: July 2012

Styrene is the classical monomer obeying zero‐one kinetics in radical emulsion polymerization. Accordingly, particles that are less than 100 nm in diameter contain either one or no growing radical(s). We describe a unique photoinitiated polymerization reaction accelerated by snowballing radical generation in a continuous flow reactor. Even in comparison to classical emulsion polymerization, these unprecedented snowballing reactions are rapid and high‐yielding, with each particle simultaneously containing more than one growing radical. This is a consequence of photoinitiator incorporation into the nascent polymer backbone and repeated radical generation upon photo‐irradiation.
On a difference scheme of fourth order of accuracy for the Bitsadze–Samarskii type nonlocal boundary value problem
Authors: Ashyralyev A. , Ozturk E.
Published: July 2012

The Bitsadze–Samarskii type nonlocal boundary value problem

math image for the differential equation in a Hilbert space H with the self‐adjoint positive definite operator A with a closed domain D(A) ⊂ H is considered. Here, f(t) be a given abstract continuous function defined on [0,1] with values in H, φ and ψ be the elements of D(A), and λj are the numbers from the set [0,1]. The well‐posedness of the problem in Hölder spaces with a weight is established. The coercivity inequalities for the solution of the nonlocal boundary value problem for elliptic equations are obtained. The fourth order of accuracy difference scheme for approximate solution of the problem is presented. The well‐posedness of this difference scheme in difference analogue of Hölder spaces is established. For applications, the stability, the almost coercivity, and the coercivity estimates for the solutions of difference schemes for elliptic equations are obtained. Mathematical Methods in the Applied Sciences. Copyright © 2012 John Wiley & Sons, Ltd.
The Definition of Components and the Use of Formal Indexes are Key Steps for a Successful Application of Network Analysis in Personality Psychology
Authors: Costantini Giulio , Perugini Marco
Published: July 2012

Conceiving personality as a network provides an interesting theoretical framework and a promising methodological perspective. The application of network analysis to personality psychology however is not straightforward, and some issues require careful consideration. We argue that the definition of components within networks cannot be limited to single items, and more work is needed to reflect the inherently hierarchical and indefinite nature of components. Additionally, we argue that formal empirical indexes must be clearly defined and consistently used to describe properties of personality networks. Copyright © 2012 John Wiley & Sons, Ltd.
Network Models in the Organization of Personality
Authors: Guillaume–Hanes Esther , Morse Patrick , Funder David
Published: July 2012

The network perspective illustrates an important cautionary point concerning the interpretation of inter–item relationships. However, its complexity comes at a price, including a possible lack of robustness and replicability, and difficulties in interpretation and achieving psychological insight. The most interesting and important manifestations of personality are diverse and consequential behaviours that are related because they really do reflect common underlying traits. Thus, the target article can serve as a reminder of the importance of ranging beyond self–report questionnaires to the much more difficult, expensive and important world of behaviour. Copyright © 2012 John Wiley & Sons, Ltd.
Common Factors and Causal Networks
Authors: Lee James J.
Published: July 2012

The target article touches upon some of the most difficult and essential questions in personality psychology. Questioning the notion of a common factor as an as–yet–unobserved common cause of a behaviour domain's exemplars, the authors propose using graphical representations to inspire hypotheses of more complex causal structures. I do not find the case for the de–emphasis of the common factor model to be compelling for those behaviour domains (cognitive abilities) with which I am most familiar. It behoves all personality psychologists, however, to question the foundations of their favoured tools. Copyright © 2012 John Wiley & Sons, Ltd.
Does Network Theory Contradict Trait Theory?
Authors: Steyer Rolf
Published: July 2012

I argue that the trait and network theories of personality are not necessarily contradictory. If appropriately formalized, it may turn out that network theory incorporates traits as part of the theory. I object the opinion that if a trait is a cause of behaviour, then it is necessarily an entity operating in the minds of individuals. Finally, I argue that liking parties can be a label for a random variable (item), a stochastic process (a family of items at different time points) and a latent variable (trait). In our colloquial language, we do not make these distinctions, which leads often to confusions. Copyright © 2012 John Wiley & Sons, Ltd.
Proteomic analysis from the mineralized radular teeth of the giant Pacific chiton, Cryptochiton stelleri (Mollusca)
Authors: Nemoto Michiko , Wang Qianqian , Li Dongsheng , Pan Songqin , Matsunaga Tadashi , Kisailus David
Published: July 2012

The biomineralized radular teeth of chitons are known to consist of iron‐based magnetic crystals, associated with the maximum hardness and stiffness of any biomineral. Based on our transmission electron microscopy analysis of partially mineralized teeth, we suggest that the organic matrix within the teeth controls the iron oxide nucleation. Thus, we used Nano‐LC‐MS to perform a proteomic analysis of the organic matrix in radular teeth of the chiton Cryptochiton stelleri in order to identify the proteins involved in the biomineralization process. Since the genome sequence of C. stelleri is not available, cross‐species similarity searching and de novo peptide sequencing were used to screen the proteins. Our results indicate that several proteins were dominant in the mineralized part of the radular teeth, amongst which, myoglobin and a highly acidic peptide were identified as possibly involved in the biomineralization process.