bluuebunny/crossref_metadata_2025 huggingface dataset:
ChemInform Abstract: A Simple One‐Pot Synthesis of N‐Alkyl‐2,5‐diaryl‐1,3‐dioxol‐4‐amines.
Authors: Bayat Mohammad , Nasri Shima
Published: January 2012

Title compounds are synthesized by reaction of various aromatic aldehydes (II) with alkyl isocyanides (I) under neutral conditions.
ChemInform Abstract: Piperidine‐Mediated Synthesis of Thiazolyl Chalcones and Their Derivatives as Potent Antimicrobial Agents.
Authors: Venkatesan P. , Maruthavanan T.
Published: January 2012

Among the investigated compounds, the derivative (IVc) exhibits the highest relative antibacterial, derivative (IVe) the highest relative antifungal activity.
ChemInform Abstract: Click Chemistry from Organic Halides, Diazonium Salts and Anilines in Water Catalyzed by Copper Nanoparticles on Activated Carbon.
Authors: Alonso Francisco , Moglie Yanina , Radivoy Gabriel , Yus Miguel
Published: January 2012

Oxidized copper nanoparticles on carbon effectively catalyze the multicomponent regioselective synthesis of 1,4‐disubstituted 1,2,3‐triazoles in water at low catalyst loading.
ChemInform Abstract: Multicomponent Click Synthesis of 1,2,3‐Triazoles from Epoxides in Water Catalyzed by Copper Nanoparticles on Activated Carbon.
Authors: Alonso Francisco , Moglie Yanina , Radivoy Gabriel , Yus Miguel
Published: January 2012

Cu nanoparticles on activated carbon efficiently promote the coupling of epoxides with terminal alkynes and NaN3 to produce β‐hydroxytriazoles with high regio‐ and stereoselectivity.
ChemInform Abstract: Inverse Electron‐Demand 1,3‐Dipolar Cycloaddition of Nitrile Oxide with Common Nitriles Leading to 3‐Functionalized 1,2,4‐Oxadiazoles.
Authors: Nishiwaki Nagatoshi , Kobiro Kazuya , Hirao Shotaro , Sawayama Jun , Saigo Kazuhiko , Ise Yumiko , Okajima Yoshikazu , Ariga Masahiro
Published: January 2012

Oxadiazoles (III) and (V) are obtained by 1,3‐dipolar cycloaddition of nitril oxide, prepared in situ from (I), with common nitriles.
ChemInform Abstract: Syntheses of 5‐Substituted 1H‐Tetrazoles Catalyzed by Reusable CoY Zeolite.
Authors: Rama Velladurai , Kanagaraj Kuppusamy , Pitchumani Kasi
Published: January 2012

The catalyst can be reused several times without significant loss of activity.
ChemInform Abstract: Domino Rhodium‐Catalyzed Alkyne Arylation/Palladium‐Catalyzed N‐Arylation: A Mechanistic Investigation.
Authors: Panteleev Jane , Zhang Lei , Lautens Mark
Published: January 2012

The Rh‐catalyzed addition of arylboronic acids to propargylic sulfonamides affords acrylic sulfonamides.
ChemInform Abstract: Synthesis of Phenanthridinones and Phenanthridine Derivatives Through Palladium‐Catalyzed Oxidative C—H Coupling of Benzanilides.
Authors: Ishida Naoki , Nakanishi Yuuta , Moriya Taisaku , Murakami Masahiro
Published: January 2012

Under the presented reaction conditions for the synthesis of the phenanthridinones (II) bromo and cyano substituents are not tolerated.
ChemInform Abstract: Introduction of Two Anthracene Moieties into Perylenebis(dicarboximide) Core by Suzuki—Miyaura Coupling Toward Construction of Donor—Acceptor Arrays.
Authors: Iwanaga Tetsuo , Ida Hiroko , Takezaki Makoto , Toyota Shinji
Published: January 2012

The optical and electrochemical properties of the new stable and colored compounds (IV) and (V) are investigated in CHCl3 and in CH2Cl2, respectively.
ChemInform Abstract: Ruthenium‐Catalyzed Acylation of Arylpyridines with Acyl Chlorides via ortho‐Selective C—H Bond Cleavage.
Authors: Kochi Takuya , Tazawa Aoi , Honda Kazuki , Kakiuchi Fumitoshi
Published: January 2012

The title reaction proceeds under oxidant‐free conditions.
ChemInform Abstract: Synthesis, Biological Evaluation and Molecular Docking Studies of 1,3,4‐Thiadiazole Derivatives Containing 1,4‐Benzodioxan as Potential Antitumor Agents.
Authors: Sun Juan , Yang Yu‐Shun , Li Wei , Zhang Yan‐Bin , Wang Xiao‐Liang , Tang Jian‐Feng , Zhu Hai‐Liang
Published: January 2012

Compound (Ic) shows the most potent biological activity against HEPG2 cancer cell line, which is comparable to the positive control.
ChemInform Abstract: Synthesis and Antibacterial Evaluation of Some New 4‐Substituted‐3‐aryl‐1‐(2,6‐dimethylpyrimidin‐4‐yl)pyrazoles.
Authors: Kumar Ravi , Nair Reshmi R. , Dhiman Saurabh Sudha , Sharma Jitender , Prakash Om
Published: January 2012

Compounds (IIIb) and (IIIe) exhibit equipotent activity against Gram‐negative bacteria to streptomycin and chloramphenicol.
ChemInform Abstract: Nickel‐Catalyzed sp2 C—H Bonds Arylation of N‐Aromatic Heterocycles with Grignard Reagents at Room Temperature.
Authors: Qu Gui‐Rong , Xin Peng‐Yang , Niu Hong‐Ying , Wang Dong‐Chao , Ding Rui‐Fang , Guo Hai‐Ming
Published: January 2012

A novel protocol for Ni‐catalyzed direct sp2 C—H bond arylation of purines (I) is described.
ChemInform Abstract: Synthesis of 4‐(1‐Phenyl‐1H‐pyrazol‐3‐yl)‐[1,2,4]triazolo[4,3‐a]quinoxalines and Their 4‐Halogenopyrazolyl Analogues.
Authors: Atta Kamal F. M. , El Ashry El Sayed H.
Published: January 2012

With a view to their potential biological activity the title compounds, e.g. (III), (IX), (XI), and (XIII), are prepared.
ChemInform Abstract: Rapid Photoassisted Access to N,O,S‐Polyheterocycles with Benzoazocine and Hydroquinoline Cores: Intramolecular Cycloadditions of Photogenerated Azaxylylenes.
Authors: Mukhina Olga A. , Kumar N. N. Bhuvan , Arisco Teresa M. , Valiulin Roman A. , Metzel Greg A. , Kutateladze Andrei G.
Published: January 2012

Novel photocycloaddition reactions of o‐azaxylylenes, generated by excited‐state intramolecular proton transfer from o‐amidoaryl aldehydes and ketones, result in the stereoselective formation of polycyclic [4 + 2] and [4 + 4] adducts.
ChemInform Abstract: Iridium‐Catalyzed ortho‐C—H Borylation of Aryl Ketones with Bis(pinacolato)diboron.
Authors: Itoh Hiroshi , Kikuchi Takao , Ishiyama Tatsuo , Miyaura Norio
Published: January 2012

The title reaction gives the compounds (III) in excellent regioselectivity.
ChemInform Abstract: Cyclization of C‐Phosphorylated (PIII) Arylformamidines to 3H‐1,3‐Benzazaphospholes.
Authors: Kostyuk Aleksandr , et al. et al.
Published: January 2012

The cyclization reaction is studied for a wide range of phosphoryl formamidines.
ChemInform Abstract: Insertion of Benzynes into the P=N Bond of P‐Alkenyl(alkynyl)‐λ5‐phosphazenes.
Authors: Alajarin Mateo , Lopez‐Leonardo Carmen , Raja Rosalia , Orenes Raul‐Angel
Published: January 2012

The unsymmetrical methoxy derivative (XII) forms only one product since electronic factors dominate over steric ones.
ChemInform Abstract: Divergent Synthesis of 2,5‐Diarylphospholes Based on Cross‐Coupling Reactions: Substituent Effects on the Optical and Redox Properties of Benzene—Phosphole—Benzene π‐Systems.
Authors: Matano Yoshihiro , Kon Yusuke , Saito Arihiro , Kimura Yoshifumi , Murafuji Toshihiro , Imahori Hiroshi
Published: January 2012

Two kinds of Pd‐catalyzed cross‐coupling reactions are employed to synthesize diarylphospholes (III) and (VII) (Stille coupling), and (X) (Negishi coupling).
ChemInform Abstract: Design and Synthesis of Long Acting Inhaled Corticosteroids for the Treatment of Asthma.
Authors: Millan David S. , et al. et al.
Published: January 2012

Compound (I) is identified as clinical candidate for the inhalation therapy of asthma.
ChemInform Abstract: A New Hypoxia Inducible Factor‐2 Inhibitory Pyrrolinone Alkaloid from Roots and Stems of Piper sarmentosum.
Authors: Bokesch Heidi Rose , Gardella Roberta Scott , Rabe Daniel Christopher , Bottaro Donald Paul , Linehan William Marston , McMahon James Brislin , McKee Tawnya Carlene
Published: January 2012

A new trimethoxycinnamoyl‐2‐pyrrolidinone alkaloid, named langkamide (I), is isolated along with two known trimethoxycinnamoyl derivatives from roots and stems of the pepper shrub Piper sarmentosum.
ChemInform Abstract: 3‐Hydroxydihydrobenzofuran Glucosides from Gnaphalium polycaulon.
Authors: Sahakitpichan Poolsak , Disadee Wannaporn , Ruchirawat Somsak , Kanchanapoom Tripetch
Published: January 2012

The new 3‐hydroxydihydrobenzofuran glucoside named gnaphaliol 9‐O‐β‐D‐glucopyranoside (I) is isolated from the aerial parts of Gnaphalium polycaulon together with 3 known compounds.
ChemInform Abstract: Pestalotheols E—H: Antimicrobial Metabolites from an Endophytic Fungus Isolated from the Tree Arbutus unedo.
Authors: Qin Song , Krohn Karsten , Hussain Hidayat , Schulz Barbara , Draeger Siegfried
Published: January 2012

Isolation and structure elucidation of pestalotheols E (Ia), F (Ib), G (II) and H (III) is presented.
ChemInform Abstract: Hydrazidomycins, Cytotoxic Alkylhydrazides from Streptomyces atratus.
Authors: Ueberschaar Nico , Tchize Ndejouong Basile Le Sage , Ding Ling , Maier Armin , Fiebig Heinz‐Herbert , Hertweck Christian
Published: January 2012

Three unusual alkylhydrazide natural products, named hydrazidomycin A (Ia), B (Ib), and C (Ic), are isolated from the chloroform extract of a Streptomyces atratus culture.
ChemInform Abstract: n‐Type Field‐Effect Transistors Based on Thieno[3,2‐b]thiophene‐2,5‐dione and the Bis(dicyanomethylene) Derivatives.
Authors: Chen Shiyan , Bolag Altan , Nishida Jun‐ichi , Yamashita Yoshiro
Published: January 2012

The optical (in CH2Cl2 solution and in solid films) and electronic properties and the field‐effect transistor performance of the thermally stable compounds (I) are investigated.
ChemInform Abstract: Exploration of Pyridine Containing Heteroaryl Analogues of Biaryl Ureas as DGAT1 Inhibitors.
Authors: Gupte Amol , et al. et al.
Published: January 2012

2‐Pyridyl, e.g. (I), and 3‐pyridyl, e.g. (II), containing ureas are synthesized and evaluated as hDGAT1 inhibitors.
ChemInform Abstract: Discovery of BI 99179, a Potent and Selective Inhibitor of Type I Fatty Acid Synthase with Central Exposure.
Authors: Kley Joerg T. , Mack Juergen , Hamilton Bradford , Scheuerer Stefan , Redemann Norbert
Published: January 2012

Based on a high‐throughput screening, cyclopentanecarboxanilides (I) are identified as a new chemotype of non‐covalent inhibitors of type 1 fatty acid synthase (FAS).
ChemInform Abstract: Ennobling an Old Molecule: Thiazyl Trifluoride (NSF3), a Versatile Synthon for Xe—N Bond Formation.
Authors: Smith Gregory L , Mercier Helene P. A. , Schrobilgen Gary J.
Published: January 2012

Review: 90 refs.
ChemInform Abstract: Dissolution Condensation Mechanism of Stress Corrosion Cracking in Liquid Metals: Driving Force and Crack Kinetics
Authors: Glickman Evgeny E.
Published: January 2012

Review: 64 refs.
ChemInform Abstract: Chemical Aspects of Sustainable Mineral Processing and a Framework for Research and Technology Transfer
Authors: Nagaraj D.
Published: January 2012

Review: 9 refs.
ChemInform Abstract: Nano‐Structured Materials for Next Generation Fuel Cells and Photoelectrochemical Devices
Authors: Tuller Harry L. , Engel Johanna , Litzelman Scott J. , Bishop Sean R.
Published: January 2012

Review: 51 refs.
ChemInform Abstract: Catalyst Design with Porous Functional Structures
Authors: Van Noyen J. , Mullens S. , Snijkers F. , Luyten J.
Published: January 2012

Review: 31 refs.
ChemInform Abstract: DFT Studies of Palladium Model Catalysts: Structure and Size Effects
Authors: Yudanov Ilya V. , Genest Alexander , Roesch Notker
Published: January 2012

Review: 85 refs.
ChemInform Abstract: Efficient Solar‐Driven Synthesis, Carbon Capture, and Desalinization, STEP: Solar Thermal Electrochemical Production of Fuels, Metals, Bleach
Authors: Licht S.
Published: January 2012

Review: 102 refs.
ChemInform Abstract: Transition Metal Ion Complexes of N‐Alkylguanines
Authors: Ferenc G. , Padar P. , Szolomajer J. , Howarth N. M. , Kovacs L.
Published: January 2012

Review: 71 refs.
ChemInform Abstract: Metal Complexes with Anionic Polyphosphorus Chains as Potential Precursors for the Synthesis of Metal Phosphides
Authors: Gomez‐Ruiz Santiago , Hey‐Hawkins Evamarie
Published: January 2012

Review: 146 refs.
ChemInform Abstract: Synthesis of Functionalized Tetrasubstituted Pyrazolyl Heterocycles — A Review
Authors: Dadiboyena Sureshbabu , Nefzi Adel
Published: January 2012

Review: 59 refs.
ChemInform Abstract: Chemical Components of Mandarin Species: A Review
Authors: Yadav Lalita , Kalidhar S. B.
Published: January 2012

Review: 91 refs.
ChemInform Abstract: 3‐Amino‐5,5‐dimethylcyclohex‐2‐enone in the Synthesis of Heterocyclic Compounds
Authors: Rudenko D. A. , Shurov S. N. , Stepanyan Yu. G.
Published: January 2012

Review: 68 refs.
ChemInform Abstract: Photoswitchable Polypeptides
Authors: Ciardelli Francesco , Bronco Simona , Pieroni Osvaldo , Pucci Andrea
Published: January 2012

Review: 152 refs.
ChemInform Abstract: Sialic Acid Derivative Synthesis and Inhibitory Activities Against Human Parainfluenza Virus Type 1
Authors: Ikeda Kiyoshi
Published: January 2012

Review: 37 refs.
ChemInform Abstract: Air‐Stable Chiral Primary Phosphines. Part 1. Synthesis, Stability and Applications
Authors: Hiney Rachei M. , Ficks Arne , Muller‐Bunz Helge , Gilheany Declan G. , Higham Lee J.
Published: January 2012

Review: 88 refs.
ChemInform Abstract: Ionic Liquids and Green Futures
Authors: Rhodes Christopher J.
Published: January 2012

Review: 40 refs.
ChemInform Abstract: Cross‐Coupling: The Final Frontier
Authors: Glasspoole Ben W. , Crudden Cathleen M.
Published: January 2012

Review: 10 refs.
ChemInform Abstract: Ionic Liquids: New Perspectives for Inorganic Synthesis?
Authors: Freudenmann Dominic , Wolf Silke , Wolff Michael , Feldmann Claus
Published: January 2012

Review: ca. 150 refs.
ChemInform Abstract: Synthesis of 1,2,3‐Triazole‐Fused Heterocycles via Intramolecular Azide—Alkyne Cycloaddition Reactions
Authors: Majumdar Krishna C. , Ray Krishanu
Published: January 2012

Review: 60 refs.
ChemInform Abstract: Construction of Enantioenriched Tertiary Stereogenic Centers by Nickel‐ and Palladium‐Catalyzed Cross‐Coupling Reactions of Alkyl Electrophiles
Authors: Taylor Buck L. H. , Jarvo Elizabeth R.
Published: January 2012

Review: 41 refs.
ChemInform Abstract: Novel Amino Acid Based Bifunctional Chiral Phosphines
Authors: Wang Su‐Xi , Han Xiaoyu , Zhong Fangrui , Wang Youqing , Lu Yixin
Published: January 2012

Review: ca. 100 refs.
ChemInform Abstract: Molecular Imprinting Mimicking Molecular Receptors for Antioxidants
Authors: Pardeshi Sushma , Kumar Anupama , Dhodapkar Rita
Published: January 2012

Review: 31 refs.
ChemInform Abstract: Putting Anion—π Interactions into Perspective
Authors: Frontera Antonio , Gamez Patrick , Mascal Mark , Mooibroek Tiddo J. , Reedijk Jan
Published: January 2012

Review: 150 refs.
ChemInform Abstract: Sample Preparation and Inorganic Analysis for Urban Geochemical Survey Soil and Sediment Samples
Authors: Allen Mark A. , Cave Mark R. , Chenery Simon R. N. , Gowing Charles J. B. , Reeder Shaun
Published: January 2012

Review: 62 refs.
Bio‐heat transfer simulation of retinal laser irradiation
Authors: Narasimhan Arunn , Jha Kaushal Kumar
Published: January 2012

Retinopathy is a surgical process in which maladies of the human eye are treated by laser irradiation. A two‐dimensional numerical model of the human eye geometry has been developed to investigate transient thermal effects due to laser radiation. In particular, the influence of choroidal pigmentation and that of choroidal blood convection—parameterized as a function of choroidal blood perfusion—are investigated in detail. The Pennes bio‐heat transfer equation is invoked as the governing equation, and finite volume formulation is employed in the numerical method. For a 500‐ μm diameter spot size, laser power of 0.2 W, and 100% absorption of laser radiation in the retinal pigmented epithelium (RPE) region, the peak RPE temperature is observed to be 103 °C at 100 ms of the transient simulation of the laser surgical period. Because of the participation of pigmented layer of choroid in laser absorption, peak temperature is reduced to 94 °C after 100 ms of the laser surgery period. The effect of choroidal blood perfusion on retinal cooling is found to be negligible during transient simulation of retinopathy. A truncated three‐dimensional model incorporating multiple laser irradiation of spots is also developed to observe the spatial effect of choroidal blood perfusion and choroidal pigmentation. For a circular array of seven uniformly distributed spots of identical diameter and laser power of 0.2 W, transient temperature evolution using simultaneous and sequential mode of laser surgical process is presented with analysis. Copyright © 2012 John Wiley & Sons, Ltd.
Classical Reactive Molecular Dynamics Implementations: State of the Art
Authors: Farah Karim , Müller‐Plathe Florian , Böhm Michael C.
Published: January 2012

Reactive molecular dynamics (RMD) implementations equipped with force field approaches to simulate both the time evolution as well as chemical reactions of a broad class of materials are reviewed herein. We subdivide the RMD approaches developed during the last decade as well as older ones already reviewed in 1995 by Srivastava and Garrison and in 2000 by Brenner into two classes. The methods in the first RMD class rely on the use of a reaction cutoff distance and employ a sudden transition from the educts to the products. Due to their simplicity these methods are well suited to generate equilibrated atomistic or material‐specific coarse‐grained polymer structures. In connection with generic models they offer useful qualitative insight into polymerization reactions. The methods in the second RMD class are based on empirical reactive force fields and implement a smooth and continuous transition from the educts to the products. In this RMD class, the reactive potentials are based on many‐body or bond‐order force fields as well as on empirical standard force fields, such as CHARMM, AMBER or MM3 that are modified to become reactive. The aim with the more sophisticated implementations of the second RMD class is the investigation of the reaction kinetics and mechanisms as well as the evaluation of transition state geometries. Pure or hybrid ab initio, density functional, semi‐empirical, molecular mechanics, and Monte Carlo methods for which no time evolution of the chemical systems is achieved are excluded from the present review. So are molecular dynamics techniques coupled with quantum chemical methods for the treatment of the reactive regions, such as Car–Parinello molecular dynamics.
Organic–Organic Heterostructures: Concepts and Applications
Authors: Hinderhofer Alexander , Schreiber Frank
Published: January 2012

We review basic concepts as well as recent examples and applications of organic–organic heterostructures. We organize the different types of heterostructures according to material A deposited on material B (A/B), A co‐deposited with B (A:B), heterostructures in the monolayer regime including nanostructuring concepts and systems involving self‐assembled monolayers, as well as various other architectures, including superlattices. While most examples are related to small‐molecule organic semiconductors, many of the ideas can be applied to other systems. The central theme is growth and structure as well as optical and electronic properties. Finally, we comment on implications for device applications.
Determination of Hydrogen‐Bond‐Accepting and ‐Donating Abilities of Ionic Liquids with Halogeno Complex Anions by Means of 1H NMR Spectroscopy
Authors: Lungwitz Ralf , Spange Stefan
Published: January 2012

Hydrogen‐bond‐accepting (HBA) and ‐donating (HBD) parameters of ionic liquids (ILs) with halogeno complex anions are determined by means of 1H NMR spectroscopy. Thereby, the imidazolium cation serves both as part of the IL and as 1H NMR probe. The HBA and HBD strength are calculated in terms of the empirical polarity parameters β and α according to the Kamlet–Taft equation. The study includes 1‐butyl‐3‐methylimidazolium ILs with chloroaluminates of various mole fractions from 0 to 0.67 of AlCl3, anions of the general chemical formula MtXn− (Mt=metal, X=halide) as well as tri‐ and pentaiodide. The 1H NMR chemical shift of the hydrogen atom in the two position of the imidazolium cation is a function of the HBA ability of the corresponding anion. For the chloroaluminates the HBA ability decreases and the HBD ability increases with increasing mole fraction of the Lewis acid. In general, the HBA strength of the studied ILs increases in the following order: MoCl6−<Al2Cl7−<AlCl4−<WCl7−<I5−<SnCl5−<I3−<SbCl6−<TiCl5−<BBr4−<SnCl3−. The corresponding HBD ability shows a reverse trend.
In Situ Observation of the Thermally Induced Growth of Platinum‐Nanoparticle Catalysts Using High‐Temperature X‐ray Diffraction
Authors: Hasché Frédéric , Oezaslan Mehtap , Strasser Peter
Published: January 2012

Fundamental understanding about the thermal stability of nanoparticles and deliberate control of structural and morphological changes under reactive conditions is of general importance for a wide range of reaction processes in heterogeneous and electrochemical catalysis. Herein, we present a parametric study of the thermal stability of carbon‐supported Pt nanoparticles at 80 °C and 160 °C, with an initial particle size below 3 nm, using in situ high‐temperature X‐ray diffraction (HT‐XRD). The effects on the thermal stability of carbon‐supported Pt nanoparticles are investigated with control parameters such as Brunauer–Emmet–Teller (BET) surface area, metal loading, temperature, and gas environment. We demonstrate that the growth rate exhibits a complex, nonlinear behavior and is largely controlled by the temperature, the initial particle size, and the interparticle distance. In addition, an ex situ transmission electron microscopy study was performed to verify our results obtained from the in situ HT‐XRD study.
Electron Transfer and Switching in Rigid [2]Rotaxanes Adsorbed on TiO2 Nanoparticles
Authors: Lestini Elena , Nikitin Kirill , Stolarczyk Jacek K. , Fitzmaurice Donald
Published: January 2012

Bistable [2]rotaxanes have been attached through a bulky tripodal linker to the surface of titanium dioxide nanoparticles and studied by cyclic voltammetry and spectroelectrochemical methods. The axle component in the [2]rotaxane contains two viologen sites, V1 and V2, interconnected by a rigid terphenylene bridge. In their parent dication states, V12+ and V22+ can both accommodate a crown ether ring, C, but are not equivalent in terms of their affinity towards C and have different electrochemical reduction potentials. The geometry and size of the tripodal linker help to maintain a perpendicular [2]rotaxane orientation at the surface and to avoid unwanted side‐to‐side interactions. When the rigid [2]rotaxane or its corresponding axle are adsorbed on a TiO2 nanoparticle, viologen V22+ is reduced at significantly more negative potentials (−0.3 V) than in flexible analogues that contain aliphatic bridges between V1 and V2. These overpotentials are analysed in terms of electron‐transfer rates and a donor–bridge–acceptor (D–B–A) formalism, in which D is the doubly reduced viologen, V10, adjacent to the TiO2 surface (TiO2–V10), B is the terphenylene bridge and A is viologen V22+. We have also found that, in contrast with earlier findings in solution, no molecular shuttling occurs in rigid [2]rotaxane adsorbed at the surface. The observations were explained by the relative position of the viologen stations within the electrical double layer, screening of V22+ by the counterions and high capacity of the medium, which reduces the mobility of the crown ether. The results are useful in transposing of solution‐based molecular switches to the interface or in the design and understanding of the properties of systems comprising electroactive and/or interlocked molecules adsorbed at the nanostructured TiO2 surface.
Homogeneous Photocatalytic Reactions with Organometallic and Coordination Compounds—Perspectives for Sustainable Chemistry
Authors: Hoffmann Norbert
Published: January 2012

Since the time of Giacomo Ciamician at the beginning of the 20th century, photochemical transformations have been recognized as contributing to sustainable chemistry. Electronic excitation significantly changes the reactivity of chemical compounds. Thus, the application of activation reagents is frequently avoided and transformations can be performed under mild conditions. Catalysis plays a central role in sustainable chemistry. Stoichiometric amounts of activation reagents are often avoided. This fact and the milder catalytic reaction conditions diminish the formation of byproducts. In the case of homogeneous catalysis, organometallic compounds are often applied. The combination of both techniques develops synergistic effects in the sense of “Green Chemistry”. Herein, metal carbonyl‐mediated reactions are reported. These transformations are of considerable interest for the synthesis of complex polyfunctionalized compounds. Copper(I)‐catalyzed [2+2] photocycloaddition gives access to a large variety of cyclobutane derivatives. Currently, a large number of publications deal with photochemical electron‐transfer‐induced reactions with organometallic and coordination compounds, particularly with ruthenium complexes. Several photochemically induced oxidations can easily be performed with air or molecular oxygen when they are catalyzed with organometallic complexes. Photochemical reaction conditions also play a certain role in CH activation with organometallic catalysts, for instance, with alkanes, although such transformations are conveniently performed with a variety of other photochemical reactions.
Transfer of the Epoxidation of Soybean Oil from Batch to Flow Chemistry Guided by Cost and Environmental Issues
Authors: Kralisch Dana , Streckmann Ina , Ott Denise , Krtschil Ulich , Santacesaria Elio , Di Serio Martino , Russo Vincenzo , De Carlo Lucrezia , Linhart Walter , Christian Engelbert , Cortese Bruno , de Croon Mart H. J. M. , Hessel Volker
Published: January 2012

The simple transfer of established chemical production processes from batch to flow chemistry does not automatically result in more sustainable ones. Detailed process understanding and the motivation to scrutinize known process conditions are necessary factors for success. Although the focus is usually “only” on intensifying transport phenomena to operate under intrinsic kinetics, there is also a large intensification potential in chemistry under harsh conditions and in the specific design of flow processes. Such an understanding and proposed processes are required at an early stage of process design because decisions on the best‐suited tools and parameters required to convert green engineering concepts into practice—typically with little chance of substantial changes later—are made during this period. Herein, we present a holistic and interdisciplinary process design approach that combines the concept of novel process windows with process modeling, simulation, and simplified cost and lifecycle assessment for the deliberate development of a cost‐competitive and environmentally sustainable alternative to an existing production process for epoxidized soybean oil.
Hierarchical Hydroxyapatite Microspheres Composed of Nanorods and Their Competitive Sorption Behavior for Heavy Metal Ions
Authors: Zhu Ronghai , Lai Xiaoyong , Halpert Jonathan E. , Yu Ranbo , Wang Dan
Published: January 2012

Hydroxyapatite (HAP) microspheres composed of nanorods have successfully been prepared by a facile co‐precipitation method without any template. We propose the formation mechanism of the microspheres to be a four‐step process on the basis of the evolution of their morphology as a function of reaction time. We investigate the competitive sorption of the HAP microspheres for Pb2+, Cu2+, Cd2+, Zn2+, and Ni2+ to show that HAP microspheres are a highly selective adsorbent for Pb2+ in wastewater.
FeIII Spin‐Crossover Complexes with Photoisomerizable Ligands: Experimental and Theoretical Studies on the Ligand‐Driven Light‐Induced Spin Change Effect
Authors: Bannwarth Alexander , Schmidt Sven Olaf , Peters Gerhard , Sönnichsen Frank D. , Thimm Wulf , Herges Rainer , Tuczek Felix
Published: January 2012

Conflicting results have been reported with respect to the photoinduced switching of the magnetic properties of [FeIII(salten)]+ complexes [salten = 4‐azaheptamethylene‐1,7‐bis(salicylideneiminate)] coordinated by photoisomerizable ligands. In order to address this problem, two FeIII complexes [Fe(salten)(3‐azpy)]BPh4 (1) and [Fe(salten)(4‐azpy)]BPh4 (2) have been synthesized and characterized by various physicochemical methods (azpy = phenylazopyridine). Both 1 and 2 exhibit a low spin (S = 1/2) to high spin (HS, S = 5/2) transition in the solid state. In solution at room temperature both complexes are predominantly HS. Upon exposure to 310 (trans → cis) and 440 nm radiation (cis → trans) the free and coordinated 3‐ and 4‐azpy ligands undergo a reversible cis–trans isomerization. For 2 a corresponding reduction of the HS fraction 2 % is observed, whereas in 1 no effect is observed. Extensive DFT calculations, which employ different functionals and basis sets, explain this experimental result. The consequences of these findings with respect to the design of spin‐switchable iron(III) complexes with photoactive ligands are discussed.
Electroanalysis of Trace Inorganic Arsenic with Gold Nanoelectrode Ensembles
Authors: Mardegan A. , Scopece P. , Lamberti F. , Meneghetti M. , Moretto L. M. , Ugo P.
Published: January 2012

The results of a study on the determination of trace levels of arsenic with nanoelectrode ensembles (NEEs) are reported. In order to lower the detection limit and to increase the number of performable analysis for each NEE, the right choice of the supporting electrolyte concentration and electroanalytical parameters were optimized. The electrochemical behavior of As(III) at NEEs was studied at first by cyclic voltammetry, while trace concentrations of As(III) were determined by anodic stripping square wave voltammetry. The method is characterized by a detection limit as low as 5 ng/L (65 pM) after 3 min preconcentration at −0.4 V. Finally, NEEs were applied to trace As analysis in real samples such as certified seawater samples.
Voltammetric Determination of Clozapine in Pharmaceutical Formulations and Biological Fluids Using an In Situ Surfactant‐Modified Carbon Ionic Liquid Electrode
Authors: Arvand M. , Shiraz M. Ghasempour
Published: January 2012

A carbon ionic liquid electrode modified in situ with sodium dodecylsulfate (SDS) was developed for the determination of clozapine (CLZ). These studies revealed that the oxidation of CLZ is facilitated at an in situ surfactant‐modified carbon ionic liquid electrode (ISS‐CILE). After optimization of analytical conditions, the peak currents for CLZ were found to vary linearly with its concentrations in the range of 1×10−9–1×10−7 mol L−1 with a slope of 2.18 µA/µmol L−1. The LOD and LOQ of the electrode were 2.08×10−10 mol L−1 and 6.95×10−10 mol L−1, respectively. The proposed method was employed for the determination of CLZ in pharmaceutical formulations, blood serum and plasma samples without any pretreatment steps.
Determination of Matrine Using a New Voltammetric Sensor Based on L‐Cysteine/Graphene Oxide‐Chitosan Composite Film Modified Electrode
Authors: Zhao Fangyuan , Wang Le , Liu Yanling , Song Ge , Wang Fei , Ye Baoxian
Published: January 2012

A new voltammetric sensor for matrine was fabricated via the polymerization of L‐cysteine on graphene oxide, which served as templates. The fabricated electrode can improve the oxidation of matrine intensively, and enable the determination of matrine in the range from 4×10−6 to 1×10−4 mol L−1, with a detection limit of 2×10−6 mol L−1. The oxidation process of matrine was studied and some dynamic parameters were calculated using various electrochemical techniques. This present sensor displayed good stability, reproducibility and sensitivity for matrine. It was successfully applied to the quantitative determination of matrine in matrine injection with satisfactory results.
Electrochemical Performance of Self‐Assembled Monolayer Gold Nanoparticle‐Modified Ultramicroelectrode Array Architectures
Authors: Orozco Jahir , Jiménez‐Jorquera Cecilia , Fernández‐Sánchez César
Published: January 2012

Surface architectures based on gold nanoparticles (AuNPs) electrodeposited on gold ultramicroelectrode arrays (UMEAs) and further modified with self‐assembled monolayers (SAMs) of two different thiol molecules were evaluated. The voltammetric behavior of the resulting electrochemical transducer approaches appeared to be fairly different compared to that of SAM‐modified UMEAs and microelectrode counterparts. Such behavior indicates that the electrodeposited AuNPs played a key role in the arrangement of the thiolated probes and the electron transfer processes at the transducer solution interface. A detailed description of this phenomenon was carried out with the aim of showing the potential of the presented SAM‐AuNP‐UMEA based transducer to develop robust biosensor approaches.
Proteomics of cypress pollen allergens using double and triple one‐dimensional electrophoresis
Authors: Shahali Youcef , Sutra Jean‐Pierre , Haddad Iman , Vinh Joëlle , Guilloux Laurence , Peltre Gabriel , Sénéchal Hélène , Poncet Pascal
Published: January 2012

Italian cypress (Cupressus sempervirens, Cups) pollen causes allergic diseases in inhabitants of many of the cities surrounding the Mediterranean basin. However, allergens of Cups pollen are still poorly known. We introduce here a novel proteomic approach based on double one‐dimensional gel electrophoresis (D1‐DE) as an alternative to the 2‐DE immunoblot, for the specific IgE screening of allergenic proteins from pollen extracts. The sequential one‐dimensional combination of IEF and SDS‐PAGE associated with IgE immunoblotting allows a versatile multiplexed immunochemical analysis of selected groups of allergens by converting a single protein spot into an extended protein band. Moreover, the method appears to be valuable for MS/MS identification, without protein purification, of a new Cups pollen allergen at 43 kDa. D1‐DE immunoblotting revealed that the prevalence of IgE sensitization to this allergen belonging to the polygalacturonase (PG) family was 70% in tested French allergic patients. In subsequent triple one‐dimensional gel electrophoresis, the Cups pollen PG was shown to promote lectin‐based protein‐protein interactions. Therefore, D1‐DE could be used in routine work as a convenient alternative to 2‐DE immunoblotting for the simultaneous screening of allergenic components under identical experimental conditions, thereby saving considerable amounts of sera and allergen extracts.
Carotid atherosclerotic plaques: Proteomics study after a low‐abundance protein enrichment step
Authors: Malaud Eric , Piquer Dominique , Merle Delphine , Molina Laurence , Guerrier Luc , Boschetti Egisto , Saussine Max , Marty‐Ané Charles , Albat Bernard , Fareh Jeannette
Published: January 2012

Atherosclerosis is one of the most important causes of cardiovascular and cerebrovascular events. Although phenotypic differentiation between stable and unstable plaques is currently possible, proteomic analysis of the atherosclerotic plaque could offer a global view of the atherosclerosis pathology. With the objective to highlight the detection of low‐abundance proteins, we reduced the dynamic range of proteins by combinatorial peptide ligand library treatment of human carotid artery atherosclerotic plaques. After enrichment step, abundance of major proteins was decreased, revealing different protein profiles as assessed by both SDS‐polyacrylamide gel electrophoresis and two‐dimensional electrophoresis comparative analyses. Identification of proteins that were contained in a spot allowed finding large differences between noncomplicated and complicated plaques from carotid atherosclerotic lesions. Novel low‐abundance proteins were detected correlating very well with biological alterations related to atherosclerosis (heat shock protein 27 (HSP27) isoforms, aldehyde dehydrogenase, moesin, Protein kinase C delta‐binding protein, and inter‐α trypsin inhibitor family heavy chain‐related protein (ITIH4)). At the same time, the differential expression of known proteins of interest such as hemoglobin β‐chain and heat shock protein 27 between noncomplicated and hemorrhagic complicated plaques was maintained after enrichment step. The detection of different isoforms of a low‐abundance protein such as heat shock protein 27 species was actually improved after enrichment of tissue protein extracts. All of these findings clearly support further investigations in view to confirm the role of these proteins as possible biomarkers.
Electromembrane extraction combined with cyclodextrin‐modified capillary electrophoresis for the quantification of trimipramine enantiomers
Authors: Fakhari Ali R. , Tabani Hadi , Nojavan Saeed , Abedi Hamid
Published: January 2012

A sensitive, simple and reproducible method was developed for preconcentration and determination of trimipramine (TPM) enantiomers in biological samples using electromembrane extraction combined with cyclodextrin‐modified capillary electrophoresis (CE). During the extraction, TPM enantiomers migrated from a 5 mL sample solution through a thin layer of 2‐nitrophenyl octyl ether NPOE immobilized in the pores of a hollow fiber, and into a 20 μL acidic aqueous acceptor phase presented inside the lumen of the fiber. A Box–Behnken design and the response surface methodology (RSM) were used for the optimization of different variables on extraction efficiency. Optimized extraction conditions were: NPOE as supported liquid membrane, inter‐electrode distance of 5 mm, stirring rate of 1000 rpm, 51 V potential difference, 34 min as the extraction time, acceptor phase pH 1.0 and donor phase pH 4.5. Then, the extract was analyzed using optimized cyclodextrin (CD)‐modified CE method for the separation of TPM enantiomers. Best results were achieved using 100 mM phosphate running buffer (pH 2.0) containing 10 mM α‐CD as the chiral selector, applied voltage of 18 kV and 20°C. The range of quantitation for both enantiomers was 20–500 ng/mL. The method was very reproducible so that intra‐ and interday RSDs (n=6) were <6%. The limits of quantitation and detection for both enantiomers were 20 and 7 ng/mL, respectively. Finally, this method was successfully applied to determine the concentration of TPM enantiomers in plasma and urine samples without any pre‐treatment.
Structural performance of a base‐isolated reinforced concrete building subjected to seismic pounding
Authors: Pant Deepak R. , Wijeyewickrema Anil C.
Published: January 2012

The effects of seismic pounding on the structural performance of a base‐isolated reinforced concrete (RC) building are investigated, with a view to evaluate the influence of adjacent structures and separation between structures on the pounding response. In particular, seismic pounding of a typical four‐story base‐isolated RC building with retaining walls at the base and with a four‐story fixed‐base RC building is studied. Three‐dimensional finite element analyses are carried out considering material and geometric nonlinearities. The structural performance of the base‐isolated building is evaluated considering various earthquake excitations. It is found that the performance of the base‐isolated building is substantially influenced by the pounding. The investigated base‐isolated building shows good resistance against shear failure and the predominant mode of failure due to pounding is flexural. Copyright © 2012 John Wiley & Sons, Ltd.
Mean and turbulent flow fields in a simulated ice‐covered channel with a gravel bed: some laboratory observations
Authors: Robert André , Tran Thang
Published: January 2012

Northern rivers experience freeze‐up over the winter, creating asymmetric under‐ice flows. Field and laboratory measurements of under‐ice flows typically exhibit flow asymmetry and its characteristics depend on the presence of roughness elements on the ice cover underside. In this study, flume experiments of flows under a simulated ice cover are presented. Open water conditions and simulated rough ice‐covered flows are discussed. Mean flow and turbulent flow statistics were obtained from an Acoustic Doppler Velocimeter (ADV) above a gravel‐bed surface. A central region of faster flow develops in the middle portion of the flow with the addition of a rough cover. The turbulent flow characteristics are unambiguously different when simulated ice covered conditions are used. Two distinct boundary layers (near the bed and in the vicinity of the ice cover, near the water surface) are clearly identified, each being characterized by high turbulent intensity levels. Detailed profile measurements of Reynolds stresses and turbulent kinetic energy indicate that the turbulence structure is strongly influenced by the presence of an ice cover and its roughness characteristics. In general, for y/d > 0·4 (where y is height above bed and d is local flow depth), the addition of cover and its roughening tends to generate higher turbulent kinetic energy values in comparison to open water flows and Reynolds stresses become increasingly negative due to increased turbulence levels in the vicinity of the rough ice cover. The high negative Reynolds stresses not only indicate high turbulence levels created by the rough ice cover but also coherent flow structures where quadrants one and three dominate. Copyright © 2012 John Wiley & Sons, Ltd.
Investigating landslide‐related cracks along the edge of two loess platforms in northwest China
Authors: Xu L. , Dai F. C. , Tham L. G. , Zhou Y. F. , Wu C. X.
Published: January 2012

Cracks are widely developed along the edge of loess platforms in northwest China. Field surveys reveal that these cracks can be grouped into shallow and deeply penetrating ones. The former occur at a small distance from the platform edge, normally penetrate into the top unsaturated loess with the penetration depth being controlled by the joints in loess. The latter penetrate deeper into the saturated loess farther away from the platform edge. These cracks control the inflow and drainage of irrigation water. The shallow penetrating crack can fail as a slide or fall with a volume of up to hundreds of cubic meters. The deeply penetrating crack can fail as a flow‐like landslide with a volume of thousands of cubic meters or more. A full‐scale field test simulating irrigation on the platform surface was conducted. The two types of crack can be interconnected so that the water applied in the test finally flowed into the deep crack and was discharged from the platform. Analysis of soil stress states and the results of field test show that the deeply‐penetrating cracks could have both positive as well as negative effects on slope stability. On the one hand, water can flow more freely in the cracks, and the loess could be saturated and trigger a landslide. On the other hand, the water can drain more easily along the crack and slope stability could be enhanced as the groundwater level is suppressed. Copyright © 2012 John Wiley & Sons, Ltd.
Development of a lattice Boltzmann method for two‐layered shallow‐water flow
Authors: Rocca Michele La , Adduce Claudia , Lombardi Valentina , Sciortino Giampiero , Hinkelmann Reinhard
Published: January 2012

In this paper the dynamics of a two‐layered liquid, made of two immiscible shallow‐layers of different density, has been investigated within the framework of the lattice Boltzmann method (LBM). The LBM developed in this paper for the two‐layered, shallow‐water flow has been obtained considering two separate sets of LBM equations, one for each layer. The coupling terms between the two sets have been defined as external forces, acted on one layer by the other. Results obtained from the LBM developed in this paper are compared with numerical results obtained solving the two‐layered, shallow‐water equations, with experimental and other numerical results published in literature. The results are interesting. First, the numerical results obtained by the LBM and by the shallow‐water model can be considered as equivalent. Second, the LBM developed in this paper is able to simulate motion conditions on nonflat topography. Third, the agreement between the LBM (and also shallow‐water model) numerical results and the experimental results is good when the evolution of the flow does not depend on the viscosity, that is, during the initial phase of the flow, dominated by gravity and inertia forces. When the viscous forces dominate the evolution of the flow the agreement between numerical and experimental results depends strongly on the viscosity; it is good if the numerical LBM viscosity has the same order of magnitude of the liquid's kinematic viscosity. Copyright © 2012 John Wiley & Sons, Ltd.
LES of temporally evolving mixing layers by an eighth‐order filter scheme
Authors: Hadjadj Abdellah , Yee Helen C. , Sjögreen Bjorn
Published: January 2012

An eighth‐order filter method for a wide range of compressible flow speeds (H. C. Yee and B. Sjogreen, Proceedings of ICOSAHOM09, June 22–26, 2009, Trondheim, Norway) is employed for large eddy simulations (LES) of temporally evolving mixing layers (TML) for different convective Mach numbers (Mc) and Reynolds numbers. The high‐order filter method is designed for accurate and efficient simulations of shock‐free compressible turbulence, turbulence with shocklets, and turbulence with strong shocks with minimum tuning of scheme parameters. The value of the Mc considered is for the TML range from the quasi‐incompressible regime to the highly compressible supersonic regime. The three main characteristics of compressible TML (the self‐similarity property, compressibility effects, and the presence of large‐scale structures with shocklets for high Mc) are considered for the LES study. The LES results that used the same scheme parameters for all studied cases agree well with experimental results and published direct numerical simulations (DNS). Published 2012. This article is a US Government work and is in the public domain in the USA.
Maxillary reconstruction using the scapular tip free flap: A radiologic comparison of 3D morphology
Authors: Pagedar Nitin A. , Gilbert Ralph W. , Chan Harley , Daly Michael J. , Irish Jonathan C. , Siewerdsen Jeffrey H.
Published: January 2012

Background

Scapular tip osteomyogenous free flaps have been described for complex palate reconstruction. Minimal osteotomies are needed because of the similar shapes of the scapula and palate. We compared the bony morphology of the palate and scapular tip to determine the suitability of the scapular tip for palate reconstruction.

Methods

We analyzed facial and chest CT images of 10 patients, comparing the morphology of 3 simulated palate resection specimens (total palate, subtotal palate, and hemipalate) with corresponding simulated scapular tip bone flaps from the same patient.

Results

Conformance distances between palates and simulated flaps were small, indicating close shape similarity. Median conformance distances were 3.44 mm for hemipalatectomy, 3.56 mm for subtotal palatectomy, and 3.71 mm for total palatectomy. Six outlier observations accrued from 2 patients.

Conclusions

Based on this analysis, there is close similarity between the shapes of the palate and the scapular tip. This similarity supports use of the scapular tip flap for selected palate defects. © 2012 Wiley Periodicals, Inc. Head Neck, 2012