bluuebunny/crossref_metadata_2025_split huggingface dataset:
New Charge‐Transfer Complexes with 1,2,5‐Thiadiazoles as Both Electron Acceptors and Donors Featuring an Unprecedented Addition Reaction
Authors: Chulanova Elena A. , Pritchina Elena A. , Malaspina Lorraine A. , Grabowsky Simon , Mostaghimi Farzin , Beckmann Jens , Bagryanskaya Irina Yu. , Shakhova Margarita V. , Konstantinova Lidia S. , Rakitin Oleg A. , Gritsan Nina P. , Zibarev Andrey V. 
Published: December 2016

AbstractThe design and synthesis of novel charge‐transfer (CT) complexes are of interest for fundamental chemistry and applications to materials science. In addition to the recently described first CT complex with both electron acceptor (A) and donor (D) groups belonging to the 1,2,5‐thiadiazole series (1; A: 4‐nitro‐2,1,3‐benzothiadiazole; D: 4‐amino‐2,1,3‐benzothiadiazole), herein novel CT complexes2and3with 1,2,5‐thiadiazoles as both A (4,6‐dinitro‐2,1,3‐benzothiadiazole and [1,2,5]thiadiazolo[3,4‐c][1,2,5]thiadiazole) and D (4‐amino‐2,1,3‐benzothiadiazole) were synthesized. The series is completed by complex4with [1,2,5]thiadiazolo[3,4‐c][1,2,5]thiadiazole as A and phenoxatellurine as D. Structures of complexes2–4were characterized by single‐crystal X‐ray diffraction (XRD), as well as solution and solid‐state UV/Vis spectroscopy. Thermodynamics of their formation were obtained by density functional theory (DFT) calculations, their bonding situations were analyzed by quantum theory of atoms in molecules (QTAIM) calculations and dimer model energies of interactions quantified in the framework of the Hirshfeld surface (HS) analysis. With DFT calculations, the largest value of CT between D and A was found for complex2, with 0.027 e in the XRD structure and 0.150 e in the optimized structure in MeCN. In the UV/Vis spectra, theλmaxof the CT bands of2–4varied in the rangeλ=517–705 nm. Model energy calculations for1–4revealed the importance of both dispersion interactions and hydrogen bonding between D and A as contributors to CT in the crystalline state. In an attempt to enlarge the CT value with bis[1,2,5‐thiadiazolo][3,4‐b;3′,4′‐e]pyrazine as A and 4‐amino‐2,1,3‐benzoselenadiazole as D, an unprecedented 1:1 addition reaction was observed upon formation of a C−N bond between atom C7 of D and pyrazine atom N4 of A, accompanied by hydrogen atom transfer from C7 to another pyrazine atom N8 (compound5). According to DFT calculations, the reaction is a multistep process featuring diradical intermediates and hydrogen atom intramolecular migration over four positions. Molecular and crystal structures of5(solvate with toluene) were elucidated by XRD and the crystal structure revealed a rather unusual porous framework.
Photoinduced Thiol‐ene Chemistry Applied to the Synthesis of Self‐Assembling Elastin‐Inspired Glycopeptides
Authors: Piccirillo Germano , Pepe Antonietta , Bedini Emiliano , Bochicchio Brigida 
Published: December 2016

AbstractSynthetic (glyco)peptides inspired by proteins able to self‐assemble are appealing biomaterials in the field of tissue engineering and regenerative medicine. Herein, for the first time, taking advantage of thiol‐ene chemistry coupled to solid‐phase peptide synthesis, a self‐assembling peptide inspired by elastin protein was bioconjugated to three carbohydrates in order to obtain the corresponding glycopeptides. They were studied at the molecular and supramolecular level. The results show that the carbohydrate influences the molecular conformation of the glycopeptide and its self‐aggregation properties as well. As future perspective, the results could enable us to tune the final self‐aggregation properties of the glycopeptide by changing the sugar moiety.
Self‐Propelled Soft Protein Microtubes with a Pt Nanoparticle Interior Surface
Authors: Kobayakawa Satoshi , Nakai Yoko , Akiyama Motofusa , Komatsu Teruyuki 
Published: December 2016

AbstractHuman serum albumin (HSA) microtubes with an interior surface composed of Pt nanoparticles (PtNPs) are self‐propelled in aqueous H2O2 medium. They can capture cyanine dye and Escherichia coli (E. coli) efficiently. Microtubes were prepared by wet templating synthesis by using a track‐etched polycarbonate (PC) membrane with alternate filtrations of aqueous HSA, poly‐l‐arginine (PLA), and citrate‐PtNPs. Subsequent dissolution of the PC template yielded uniform hollow cylinders made of (PLA/HSA)8PLA/PtNP stacking layers (1.16±0.02 μm outer diameter, ca. 23 μm length). In aqueous H2O2 media, the soft protein microtubes are self‐propelled by jetting O2 bubbles from the open‐end terminus. The effects of H2O2 and surfactant concentrations on the velocity were investigated. The swimming microtube captured cyanine dye in the HSA component of the wall. Addition of an intermediate γ‐Fe3O4 layer allowed manipulation of the direction of movement of the tubule by using a magnetic field. Because the exterior surface is positively charged, the bubble‐propelled microtubes adsorbed E. coli with high efficiency. The removal ratio of E. coli by a single treatment reached 99 %.
Reductive Elimination of Hydrogen from Bis(trimethylsilyl)methyltin Trihydride and Mesityltin Trihydride
Authors: Maudrich Jakob‐Jonathan , Sindlinger Christian Patrick , Aicher Frederik Sebastian William , Eichele Klaus , Schubert Hartmut , Wesemann Lars 
Published: December 2016

AbstractAlkyltin trihydride [(Me3Si)2CHSnH3] was synthesized and the reductive elimination of hydrogen from this species was investigated. A methyl‐substituted N‐heterocyclic carbene reacts with the organotrihydride in dependence on stoichiometry and solvent to give a series of products of the reductive elimination and dehydrogenative tin–tin bond formation. Besides characterization of the carbene adduct of the alkyltin(II) hydride, a Sn4 chain was also isolated, encompassing two stannyl–stannylene sites, which are stabilized each as NHC‐adducts. Complete dehydrogenation resulted to give either a carbene‐stabilized distannyne or a metalloid Sn9‐cluster salt. Reductive elimination of hydrogen was also achieved with an excess of diethylmethylamine to give the alkyltin(II) hydride as a Lewis base free tetramer [(RSnH)4]. The method of cluster formation at low temperatures by hydrogen elimination was also transferred to the mesityl‐substituted tin trihydride MesSnH3. In this case [(MesSn)10], showing a [5]prismane structure, was isolated in good yield and characterized. NMR spectroscopic features of the propellane‐type cluster [Trip6Sn6] are reported.
Efficient Synthetic Routes to (±)‐Hippolachnin A, (±)‐Gracilioethers E and F and the Alleged Structure of (±)‐Gracilioether I
Authors: Xu Ze‐Jun , Wu Yikang 
Published: December 2016

AbstractTwo monocyclic members in the gracilioether family were synthesized in only three steps. The monocyclic products were further elaborated into advanced precursors to hippolachnin A and gracilioether E, respectively. Gracilioether F and the alleged structure for gracilioether I were also synthesized using a late‐stage C(sp3)–H thermo‐oxidation.
ChemInform Abstract: Synthesis of Ultra‐Incompressible sp3‐Hybridized Carbon Nitride with 1:1 Stoichiometry.
Authors: Stavrou Elissaios , Lobanov Sergey , Dong Huafeng , Oganov Artem R. , Prakapenka Vitali B. , Konopkova Zuzana , Goncharov Alexander F. 
Published: December 2016

AbstractSuperhard CN is produced from pre‐compressed single crystal natural graphite powder positioned on top of a thin Ir or Pt spacer loaded in a diamond anvil cell with an initial 200 MPa N2 pressure.
ChemInform Abstract: Iron‐Catalyzed Cross‐Coupling of 1‐Alkynylcyclopropyl Tosylates and Related Substrates.
Authors: Tindall Daniel J. , Krause Helga , Fuerstner Alois 
Published: December 2016

AbstractThe first examples of iron catalyzed cross‐coupling reactions of tertiary alkynyl or alkenyl substituted cyclopropyl tosylates with alkyl Grignard reagents are reported.
ChemInform Abstract: Divergent Synthesis of 3,3‐Disubstituted Oxindoles Initiated by Palladium‐Catalyzed Intramolecular Arylation of Unsaturated Amides.
Authors: Wei Fang , Wei Lei , Zhou Ling , Tung Chen‐Ho , Ma Yudao , Xu Zhenghu 
Published: December 2016

AbstractDiverse boron‐substituted oxindoles are successfully synthesized by a Pd‐catalyzed intramolecular arylation and borylation cascade of unsaturated amides.
ChemInform Abstract: Phase Transition and Hydrogen Storage Properties of Mg17Ba2 Compound.
Authors: Wu Daifeng , Ouyang Liuzhang , Wu Cong , Gu Qinfen , Wang Hui , Liu Jiangwen , Zhu Min 
Published: December 2016

AbstractMg17Ba2 hydrogen storage alloy is prepared by induction melting of the elements (Mg excess of 5 wt.% for loss compensation; ≈1073 K, 15 min).
ChemInform Abstract: Azomethine Ylides from Nitrones: Using Catalytic nBuLi for the Totally Stereoselective Synthesis of trans‐2‐Alkyl‐3‐oxazolines.
Authors: Juste‐Navarro Veronica , Delso Ignacio , Tejero Tomas , Merino Pedro 
Published: December 2016

AbstractThe reaction proves successful starting from C‐alkyl nitrones and aryl, hetaryl, alkenyl as well as alkyl aldehydes.
ChemInform Abstract: Synthesis of Highly Substituted Imidazo[1,5‐a]quinoxalines Through a Multicomponent Reaction Followed by Deprotection—Cyclization.
Authors: Sashidhara Koneni V. , Prasad Dodda. Ranga , Upadhyay Akanksha , Reddy Palnati Gopala , Modukuri Ram K. , Kant Ruchir 
Published: December 2016

AbstractThe title synthesis starts from aryl aldehydes, ortho‐N‐Boc‐phenylenediamines, and azidochalcones and uses erbium triflate as catalyst.
ChemInform Abstract: A Novel Method for the Synthesis of Pyrimido[1,2‐a]benzimidazoles.
Authors: Vandyshev Dmitriy Yu. , Shikhaliev Khidmet S. , Kokonova Anna V. , Potapov Andrei Yu. , Kolpakova Maria G. , Sabynin Artem L. , Zubkov Fedor I. 
Published: December 2016

Abstractvia AcOH‐catalyzed condensation of 1,2‐diaminobenzimidazole (I) with N‐arylitaconimides (II)
ChemInform Abstract: Three New Isoindolin‐1‐ones from the Leaves of Yunnan Local Sun Cured Tobacco and Their Bioactivities.
Authors: Liu Zhi‐Hua , Ding Zhong‐Tao , Wang Jia‐Qiang , Zhang Feng‐Mei , Xia Jian‐Jun , Yang Pei‐Song , Shen Qin‐Peng , Liu Chun‐Bo , He Pei 
Published: December 2016

AbstractThree new isoindolin‐1‐ones (Ia—c) together with a known one are isolated from the leaves of Yunnan local sun cured tobacco, and their molecular structures are elucidated.
New heterogeneous process for continuous biodiesel production in microreactors
Authors: Aghel Babak , Mohadesi Majid , Sahraei Sasan , Shariatifar Mehrdad 
Published: December 2016

ABSTRACTThis contribution investigates the transesterification of soybean oil with methanol in the presence of demineralized (DM) water plant sedimentation as a heterogeneous catalyst in a microreactor, which has not been studied in previous works. The catalyst systems were characterized by the X‐ray diffraction (XRD) method. The effects of catalyst concentration, methanol/oil volume ratio, and residence time on the transesterification efficiency were investigated and the purity of methyl ester was optimized using response surface methodology (RSM). The optimal conditions for the transesterification process were as follows: catalyst concentration of 0.0837 g/g, methanol to oil volume ratio of 1:1.89, and residence time of 10 min during which methyl ester purity was measured at ∼93.14 %. However, the purity value obtained by experimental model is equal to 87.06 %. Through the analysis of model and experimental data, mean relative error was obtained as 7.17 %. Experimental results indicated that time for the production of methyl ester with high purity (93.14 %) can be shortened significantly in an optimized microreactor compared to conventional stirred reactors (residence time of only 10 min).
The Role of Surfactants in the Stability of NiO Nanofluids: An Experimental and DFT Study
Authors: Sánchez‐Coronilla Antonio , Navas Javier , Aguilar Teresa , Martín Elisa I. , Gallardo Juan Jesús , Gómez‐Villarejo Mr. Roberto , Carrillo‐Berdugo Mr. Iván , Alcántara Rodrigo , Fernández‐Lorenzo Concha , Martín‐Calleja Joaquín 
Published: December 2016

AbstractThis study shows an analysis of the stability of nanofluids based on a eutectic mixture of diphenyl oxide and biphenyl, which is used as a heat transfer fluid (HTF) in concentrating solar energy, and NiO nanoparticles. Two surfactants are used to analyse the stability of the nanofluids: benzalkonium chloride (BAC) and 1‐octadecanethiol (ODT). From an experimental perspective, the stability is analysed by means of UV/Vis spectroscopy, particle size measurements through the dynamic light‐scattering technique, andζ‐potential measurements. The results show that the stability of the nanofluids improves with the use of BAC. DFT calculations are performed to understand the role played by the surfactants. The interaction of the surfactants with both the fluid and the NiO (100) surface is studied. Quantum theory of atoms in molecules (QTAIM) analysis shows that hydrogen bridge interactions favour the stability of the fluid–surfactant mixture. The more stabilising NiO–surfactant interaction involves the Ni−H interaction of the −SH and −CH3groups of ODT and BAC. Also, nanofluids with BAC are favoured over those with ODT, which is in agreement with experimental results. The structural and electronic effects of incorporating the surfactant onto the NiO (100) surface are shown by using electron localisation function analysis, the non‐covalent interaction index and projected density of states.
Color Fine‐Tuning of Optical Materials Through Rational Design
Authors: Holzer Brigitte , Bintinger Johannes , Lumpi Daniel , Choi Christopher , Kim Youngwan , Stöger Berthold , Hametner Christian , Marchetti‐Deschmann Martina , Plasser Felix , Horkel Ernst , Kymissis Ioannis , Fröhlich Johannes 
Published: December 2016

AbstractWe report on the feasibility for color fine‐tuning of optical materials using rational design principles based on chemical reasoning. For this purpose, a modular framework for the construction of symmetrical cap‐linker‐cap compounds, using triarylamine caps and oligothiophene linkers, is applied. The chosen structural scaffolds are heavily used in recent industrial applications and provide five possibilities for altering their electronic and steric properties: electron donor/acceptor groups, planarization/deplanarization, and modulation of the π‐conjugation length. Permutation of the used building blocks leads to a set of 54 different molecules, out of which 32 are synthesized and characterized in solution as well as in example fabricated OLED devices. This setup allows for color fine‐tuning in the range of 412 nm to 540 nm with typical steps of 4 nm. In addition, to further benefit from the large experimental data set the spectroscopic results are used to benchmark quantum chemical computations, which show excellent agreement thus highlighting the potential of these calculations to guide future syntheses.
Doping‐Induced Absorption Bands in P3HT: Polarons and Bipolarons
Authors: Enengl Christina , Enengl Sandra , Pluczyk Sandra , Havlicek Marek , Lapkowski Mieczyslaw , Neugebauer Helmut , Ehrenfreund Eitan 
Published: December 2016

AbstractThe front cover artwork is provided by Dr. Christina Enengl, Dr. Sandra Enengl and Dr. Helmut Neugebauer (Johannes Kepler University, Austria), Dr. Marek Havlicek (Czech Metrology Institute, Czech Republic; Johannes Kepler University, Austria), Sandra Pluczyk and Prof. Mieczyslaw Lapkowski (Silesian University of Technology, Poland) as well as Prof. Eitan Ehrenfreund (Technion‐Israel Institute of Technology, Israel). The image illustrates the formation of bipolarons in P3HT at higher doping levels observed by in situ spectroscopic techniques. Read the full text of the article at 10.1002/cphc.201600961.
Mechanistic Insights into the Carbon Dioxide/Cyclohexene Oxide Copolymerization Reaction: Is One Metal Center Enough?
Authors: González‐Fabra Joan , Castro‐Gómez Fernando , Kleij Arjan W. , Bo Carles 
Published: December 2016

AbstractA detailed study on the mechanism for the alternating copolymerization of cyclohexene oxide (CHO) and CO2 mediated by an [Al{amino‐tri(phenolate)}]/NBu4I binary catalyst system was performed by using DFT‐based methods. Four potential mechanisms (one monometallic and three bimetallic) were considered for the first propagation cycle of the CHO/CO2 copolymerization. The obtained Gibbs free energies provided a rationale for the relative high activity of a non‐covalent dimeric structure formed in situ and thus for the feasibility of a bimetallic mechanism to obtain polycarbonates quantitatively. Gibbs free energies also indicated that the alternating copolymerization was favored over the cyclic carbonate formation.
Cyanuric Acid‐Based Organocatalyst for Utilization of Carbon Dioxide at Atmospheric Pressure
Authors: Yu Bing , Kim Daeun , Kim Seoksun , Hong Soon Hyeok 
Published: December 2016

AbstractA organocatalytic system based on economical and readily available cyanuric acid has been developed for the synthesis of 2‐oxazolidinones and quinazoline‐2,4(1H,3H)‐diones from propargylamines and 2‐aminobenzonitriles under atmospheric pressure carbon dioxide. Notably, a low concentration of carbon dioxide in air was directly converted into 2‐oxazolidinone in excellent yields without an external base. Through mechanistic investigation by in situ FTIR spectroscopy, cyanuric acid was demonstrated to be an efficient catalyst for carbon dioxide fixation.
Side‐channel analysis of the modular inversion step in the RSA key generation algorithm
Authors: Cabrera Aldaya Alejandro , Cuiman Márquez Raudel , Cabrera Sarmiento Alejandro J. , Sánchez‐Solano Santiago 
Published: December 2016

SummaryThis paper studies the security of the RSA key generation algorithm with regard to side‐channel analysis and presents a novel approach that targets the simple power analysis (SPA) vulnerabilities that may exist in an implementation of the binary extended Euclidean algorithm (BEEA). The SPA vulnerabilities described, together with the properties of the values processed by the BEEA in the context of RSA key generation, represent a serious threat for an implementation of this algorithm. It is shown that an adversary can disclose the private key employing only one power trace with a success rate of 100 % – an improvement on the 25% success rate achieved by the best side‐channel analysis carried out on this algorithm. Two very different BEEA implementations are analyzed, showing how the algorithm's SPA leakages could be exploited. Also, two countermeasures are discussed that could be used to reduce those SPA leakages and prevent the recovery of the RSA private key. Copyright © 2016 John Wiley & Sons, Ltd.
Burglary resistance of thermal insulating clay unit masonry / Einbruchwiderstand von wärmedämmendem Ziegelmauerwerk
Authors: Meyer Udo 
Published: December 2016

AbstractThe number of burglaries in Germany has increased during the last 10 years. The weak points in external walls are windows and doors. One important aspect is the fixing of these elements in the external masonry walls. The German Clay Masonry Industry has carried out a number of tests verifying the resistance class RC2 of windows fixed in external thermal insulating clay masonry walls.
Fixing of windows with fall protection / Befestigung von absturzsichernden Fensterelementen
Authors: Küenzlen Jürgen , Scheller Eckehard , Hamm Hermann 
Published: December 2016

AbstractGlass areas in modern building are becoming ever larger and in refurbishment, window openings are sometimes enlarged. Window elements with fall protection are often used, which undertake the additional function of fall protection, for example of a handrail. Furthermore, opening casements over the entire window height are often installed and “French balconies" of metal are replaced, for example, by appropriate glass panel fillings screwed directly to the window frames. This means that the fixing of the window frame is as important as that of glazing with fall protection. The article describes the current status of this subject and explains fixing into the structure.
Practical application of a non‐linear earthquake analysis according to DIN EN 1998‐1 / Praktische Anwendung einer nichtlinearen Erdbebenanalyse nach DIN EN 1998‐1
Authors: Gellert Christoph , Rosin Julia 
Published: December 2016

AbstractSeismic safety verification can be performed by maintaining constructive rules or by calculation. Verification by calculation can be performed with a linear simplified or linear multi‐modal response spectrum analysis. Alternatively, a non‐linear quasi‐static verification is also possible according to DIN EN 1998‐1, which was not available in DIN 4149. In this article, the non‐linear quasi‐static earthquake verification according to DIN EN 1998‐1 is presented in practice, using the example of a building in Mittenwald/Germany. The verification has been checked and accepted by an independent building supervision report.
Co‐Crystallization of Half‐Sandwich (RM,RC)/(SM,RC) Diastereomers in Single Crystals
Authors: Brunner Henri , Tsuno Takashi , Bodensteiner Michael , Gärtner Stefanie , Miyahara Chiemi , Ito Seera , Kurosawa Takaki , Koyama Kazuhiro 
Published: December 2016

AbstractInvited for the cover of this issue is the group of Takashi Tsuno from Nihon University, Narashino, Japan, in collaboration with the group of Henri Brunner from Universität Regensburg, Germany. The cover image shows two pairs of half‐sandwich (RM,RC)/(SM,RC) diastereomers that co‐crystallize, although each diastereomer should crystallize in its own lattice.
Novel approach for the prediction of cell densities and viability in standardized translucent cell culture biochips with near infrared spectroscopy
Authors: Gröger Marko , Lange Matthias , Rennert Knut , Kaschowitz Tobias , Plettenberg Holger , Hoffmann Martin , Mosig Alexander S. 
Published: December 2016

Near infrared spectroscopy is a rapid and nondestructive method for compositional analysis of biological material. The technology is widely used within bioreactors and possesses potential as a standardized method for quality control in miniaturized microfluidic cell culture systems. Here, we established a method for quantification of cell density and viability of adherent HepaRG cells cultured in a translucent, miniaturized cell culture biochip. The newly developed statistical models for interpretation of near infrared spectroscopy from biochips are the basis for a novel method of fast, continuous, and contact‐free analysis of cell viability and real‐time monitoring of cell growth. The technique thus paves the way for a robust and reliable high‐throughput analysis of biochip‐embedded cell cultures.
Can we weather proof our insurance?
Authors: Lyubchich Vyacheslav , Gel Y. R. 
Published: December 2016

The last few years were particularly volatile for the insurance industry in North America and Europe, bringing a record number of claims due to severe weather. According to a 2013 World Bank study, annual average losses from natural disasters have increased from $50 billion in the 1980s to about $200 billion nowadays. Adaptation to such changes requires early recognition of vulnerable areas and the extent of the future risk due to weather factors. Despite the well‐documented impact of climate change on the insurance sector, there exists a relatively limited number of studies addressing the effect of the so‐called “normal” extreme weather (i.e., higher frequency and lower individual but high cumulative impact events) on the insurance dynamics. To reduce financial repercussions of such weather events, we develop a nonlinear attribution analysis of integer‐valued insurance claims and atmospheric variables. Using data‐driven nonparametric procedures, we identify triggering thresholds, or tipping points, leading to an increase in the number of claims. We develop a new data‐adaptive method to compare tails of observed and projected weather variables and employ its outcomes to assess future dynamics of insurance claims. We illustrate our approach by application to modeling and forecasting of flood‐related home insurance claims in Norway.