bluuebunny/crossref_metadata_2025_split huggingface dataset:
Hip joint mobility in free‐ranging rhesus macaques
Authors: Hammond Ashley S. , Johnson Victoria P. , Higham James P. 
Published: October 2016

AbstractObjectivesWe aimed to test for differences in hip joint range of motion (ROM) between captive and free‐ranging rhesus macaques (Macaca mulatta), particularly for hip joint abduction, which previous studies of captive macaques have found to be lower than predicted.Materials and methodsHip ROM was assessed following standard joint measurement methodology in anesthetized adult free‐ranging rhesus macaques (n = 39) from Cayo Santiago, and compared with published ROM data from captive rhesus macaques (n = 16) (Hammond, , American Journal of Physical Anthropology). Significant differences between populations were detected using one‐way analysis of variance (p < .05).ResultsIn a sample of pooled sexes and ages, free‐ranging macaques are capable of increased hip abduction, flexion, and internal rotation compared with captive individuals. These differences in joint excursion resulted in free‐ranging individuals having significantly increased ROM for hip adduction–abduction, rotation, flexion–extension, and the distance spanned by the knee during hip abduction. When looking at data for a smaller sample of age‐matched males, fewer ROM differences are significant, but free‐ranging males have significantly increased hip abduction, internal rotation, range of flexion–extension, and distance spanned by the knee during hip abduction compared with captive males of similar age.DiscussionOur results suggest that a spatially restrictive environment results in decreased hip mobility in cage‐confined animals and ultimately limits the potential limb postures in captive macaques. These results have implications for selection of animal samples in model validation studies, as well as laboratory animal husbandry practices.KEYWORDS caging, Cayo Santiago, hip abduction, Macaca mulatta, nonhuman primate captive care
Vein of Galen aneurysmal malformation: Pit‐falls in the diagnosis
Authors: Priyadarshi Archana , Luig Melissa 
Published: October 2016

AbstractVein of Galen aneurysmal malformation (VGAM) is a rare congenital vascular malformation. We report a case of VGAM being associated with presence of bilateral hydrocephalus, gross cardiomegaly and is unique in two ways. Firstly, clinical presentation was associated with a large discrete cystic swelling along right side of the neck, which has not previously been reported. Secondly, this was a missed diagnosis of VGAM due to omission of colour Doppler study while performing diagnostic fetal cranial ultrasound just prior to delivery, following referral for assessment on a previously identified abnormality.
Mehrdimensionale Massenspektrometrie von synthetischen Polymeren und modernen Materialien
Authors: Wesdemiotis Chrys 
Published: October 2016

AbstractMehrdimensionale Massenspektrometrie koppelt eine geeignete Ionisationsmethode und Massenanalyse (MS) mit der Fragmentierung mittels Tandem‐Massenspektrometrie (MS/MS) und einem Online‐Verfahren der orthogonalen Trennung. Für die Trennung kommen Flüssigkeitschromatographie (LC) und Ionenmobilitätsspektrometrie (IMS) in Frage, wobei die Trennung vor der Ionisation in der Lösung bzw. nach der Ionisation in der Gasphase erfolgt. Die MS liefert Daten zur Elementzusammensetzung, während die MS/MS Unterschiede der Bindungsstabilitäten eines Polymers nutzt, wodurch Daten zur Konnektivität und Sequenz erhalten werden. Die Bedingungen der LC können so gewählt werden, dass eine Trennung nach Polarität, Endgruppenfunktionalität oder hydrodynamischem Volumen möglich wird, während die IMS zusätzliche Selektivität bezüglich der Makromolekülform und ‐architektur liefert. In diesem Kurzaufsatz wird erörtert, wie ausgewählte Kombinationen der MS‐, MS/MS‐, LC‐ und IMS‐Dimensionen in Verbindung mit der entsprechenden Ionisationsmethode eingesetzt werden können, um die Bestandteile, Endgruppen, Sequenzen und Strukturen eines breiten Spektrums an Homopolymer‐ und Copolymermaterialien zu ermitteln, das Mehrkomponentenmischungen, supramolekulare Aggregate, neuartige Hybridmaterialien und große, vernetzte oder nichtionisierbare Polymere umfasst.
Power‐to‐Syngas – eine Schlüsseltechnologie für die Umstellung des Energiesystems?
Authors: Foit Severin R. , Vinke Izaak C. , de Haart Lambertus G. J. , Eichel Rüdiger‐A. 
Published: October 2016

AbstractDurch Power‐to‐X‐Konzepte sollte die Emission von Treibhausgasen bei zugleich stabiler Energieversorgung, sogar bei einem hohen Anteil an Stromerzeugung aus erneuerbaren Quellen, signifikant reduziert werden, was sie zu einem Eckpfeiler nachhaltiger Energiesysteme macht. Power‐to‐Syngas, die elektrochemische Konversion von Wasserdampf und Kohlendioxid mithilfe regenerativ erzeugter Elektrizität in Synthesegas für die Produktion synthetischer Treibstoffe und hochwertiger Chemikalien, eignet sich somit hervorragend für die Kupplung energieintensiver Sektoren wie “Verkehr und Transport” und “chemische Industrie”. Durch Co‐Elektrolyse hergestelltes Synthesegas ist daher für die Energiewende essenziell und bietet zudem die Möglichkeit zur CO2‐Valorisierung und zum Schließen von Kohlenstoffkreisläufen. Im Folgenden werden Vorteile und gegenwärtige technische Einschränkungen der Tief‐ und Hochtemperatur‐Co‐Elektrolyse behandelt. Ein besseres Verständnis der Reaktionen und stabile, leistungsstarke Materialien sind für weitere Fortschritte der Co‐Elektrolysetechnologie wesentlich.
Uncovering the Intramolecular Emission and Tuning the Nonlinear Optical Properties of Organic Materials by Cocrystallization
Authors: Zhu Weigang , Zhu Lingyun , Sun Lingjie , Zhen Yonggang , Dong Huanli , Wei Zhixiang , Hu Wenping 
Published: October 2016

AbstractThe spectroscopic and photophysical properties of organic materials in the solid‐state are widely accepted as a result of their molecular packing structure and intermolecular interactions, such as J‐ and H‐aggregation, charge‐transfer (CT), excimer and exciplex. However, in this work, we show that Spe‐F4DIB cocrystals (SFCs) surprisingly retain the energy levels of photoluminescence (PL) states of Spe crystals, despite a significantly altered molecular packing structure after cocrystallization. In comparison, Npe‐F4DIB cocrystals (NFCs) with new spectroscopic states display different spectra and photophysical behaviors as compared with those of individual component crystals. These may be related to the molecular configuration in crystals, and we propose Spe as an “intramolecular emissive” material, thus providing a new viewpoint on light‐emitting species of organic chromophores. Moreover, the nonlinear optical (NLO) properties of Npe and Spe are firstly demonstrated and modulated by cocrystallization. The established “molecule‐packing‐property” relationship helps to rationally control the optical properties of organic materials through cocrystallization.
Thermische Dehydrierung von Methan durch [ReN]+
Authors: Zhou Shaodong , Li Jilai , Schlangen Maria , Schwarz Helmut 
Published: October 2016

AbstractDie thermische Reaktion des zweiatomigen Rheniumnitridkations [ReN]+ mit Methan wurde mit FT‐ICR‐Massenspektrometrie und quantenchemischen Rechnungen untersucht. Unter besonderer Berücksichtigung mechanistischer Aspekte der Reaktion konnten Szenarien für die kompetitive Erzeugung eines an das Metallzentrum gebundenen Methylen‐ bzw. Cyanwasserstoffliganden entworfen werden. Die Rolle des Stickstoffatoms des reaktiven [ReN]+/CH4‐Paares wurde aufgeklärt und die Ursache der ziemlich unterschiedlichen Reaktivitäten von [ReN]+ und [MnN]+ ermittelt.
Anions Stabilize Each Other inside Macrocyclic Hosts
Authors: Fatila Elisabeth M. , Twum Eric B. , Sengupta Arkajyoti , Pink Maren , Karty Jonathan A. , Raghavachari Krishnan , Flood Amar H. 
Published: October 2016

AbstractContrary to the simple expectations from Coulomb's law, Weinhold proposed that anions can stabilize each other as metastable dimers, yet experimental evidence for these species and their mutual stabilization is missing. We show that two bisulfate anions can form such dimers, which stabilize each other with self‐complementary hydrogen bonds, by encapsulation inside a pair of cyanostar macrocycles. The resulting 2:2 complex of the bisulfate homodimer persists across all states of matter, including in solution. The bisulfate dimer's OH⋅⋅⋅O hydrogen bonding is seen in a 1H NMR peak at 13.75 ppm, which is consistent with borderline‐strong hydrogen bonds.
Regiodivergent and Diastereoselective CuH‐Catalyzed Allylation of Imines with Terminal Allenes
Authors: Liu Richard Y. , Yang Yang , Buchwald Stephen L. 
Published: October 2016

AbstractA copper‐catalyzed, chemoselective hydrometalation process enables the use of simple allenes as allylmetal nucleophile surrogates in imine allylation reactions. By modulating the nitrogen‐protecting group, either highly branched‐ or linear‐selective addition can be achieved from the same allene. Both reactions exhibit excellent diastereoselectivity and broad functional‐group tolerance. Preliminary results indicate that good enantioselectivity can also be achieved in the linear‐selective reaction. Finally, a mechanistic model for the regiodivergence is proposed on the basis of density functional theory calculations.
Iridium‐Catalyzed Carbonylative Synthesis of Chromenones from Simple Phenols and Internal Alkynes at Atmospheric Pressure
Authors: Zhu Fengxiang , Li Yahui , Wang Zechao , Wu Xiao‐Feng 
Published: October 2016

AbstractA novel procedure on the carbonylative synthesis of chromenones has been developed. With simple phenols and internal alkynes as the substrates, various chromenones were isolated in moderate to good yields with excellent regioselectivity and functional‐group tolerance by using iridium as the catalyst and copper as the promotor at atmospheric pressure. Notably, this is the first example on carbonylative annulation of simple phenols and alkynes.
Length‐Independent Charge Transport in Chimeric Molecular Wires
Authors: Wardrip Austin G. , Mazaheripour Amir , Hüsken Nina , Jocson Jonah‐Micah , Bartlett Andrew , Lopez Robert C. , Frey Nathan , Markegard Cade B. , Kladnik Gregor , Cossaro Albano , Floreano Luca , Verdini Alberto , Burke Anthony M. , Dickson Mary N. , Kymissis Ioannis , Cvetko Dean , Morgante Alberto , Sharifzadeh Sahar , Nguyen Hung D. , Gorodetsky Alon A. 
Published: October 2016

AbstractAdvanced molecular electronic components remain vital for the next generation of miniaturized integrated circuits. Thus, much research effort has been devoted to the discovery of lossless molecular wires, for which the charge transport rate or conductivity is not attenuated with length in the tunneling regime. Herein, we report the synthesis and electrochemical interrogation of DNA‐like molecular wires. We determine that the rate of electron transfer through these constructs is independent of their length and propose a plausible mechanism to explain our findings. The reported approach holds relevance for the development of high‐performance molecular electronic components and the fundamental study of charge transport phenomena in organic semiconductors.
Conformational Dynamics of apo‐GlnBP Revealed by Experimental and Computational Analysis
Authors: Feng Yitao , Zhang Lu , Wu Shaowen , Liu Zhijun , Gao Xin , Zhang Xu , Liu Maili , Liu Jianwei , Huang Xuhui , Wang Wenning 
Published: October 2016

AbstractThe glutamine binding protein (GlnBP) binds l‐glutamine and cooperates with its cognate transporters during glutamine uptake. Crystal structure analysis has revealed an open and a closed conformation for apo‐ and holo‐GlnBP, respectively. However, the detailed conformational dynamics have remained unclear. Herein, we combined NMR spectroscopy, MD simulations, and single‐molecule FRET techniques to decipher the conformational dynamics of apo‐GlnBP. The NMR residual dipolar couplings of apo‐GlnBP were in good agreement with a MD‐derived structure ensemble consisting of four metastable states. The open and closed conformations are the two major states. This four‐state model was further validated by smFRET experiments and suggests the conformational selection mechanism in ligand recognition of GlnBP.
Power‐to‐Syngas: An Enabling Technology for the Transition of the Energy System?
Authors: Foit Severin R. , Vinke Izaak C. , de Haart Lambertus G. J. , Eichel Rüdiger‐A. 
Published: October 2016

AbstractPower‐to‐X concepts promise a reduction of greenhouse gas emissions simultaneously guaranteeing a safe energy supply even at high share of renewable power generation, thus becoming a cornerstone of a sustainable energy system. Power‐to‐syngas, that is, the electrochemical conversion of steam and carbon dioxide with the use of renewably generated electricity to syngas for the production of synfuels and high‐value chemicals, offers an efficient technology to couple different energy‐intense sectors, such as “traffic and transportation” and “chemical industry”. Syngas produced by co‐electrolysis can thus be regarded as a key‐enabling step for a transition of the energy system, which offers additionally features of CO2‐valorization and closed carbon cycles. Here, we discuss advantages and current limitations of low‐ and high‐temperature co‐electrolysis. Advances in both fundamental understanding of the basic reaction schemes and stable high‐performance materials are essential to further promote co‐electrolysis.
Vesicles in Nature and the Laboratory: Elucidation of Their Biological Properties and Synthesis of Increasingly Complex Synthetic Vesicles
Authors: Fernandez‐Trillo Francisco , Grover Liam M. , Stephenson‐Brown Alex , Harrison Paul , Mendes Paula M. 
Published: October 2016

AbstractThe important role of vesicles in many aspects of cell function is well‐recognized, but only recently have sophisticated imaging techniques begun to reveal their ubiquity in nature. While we further our understanding of the biological properties of vesicles and their physiological functions, increasingly elegant artificial vesicles are being developed for a wide range of technological applications and basic research. Herein, we examine the state of the art of biological and synthetic vesicles and place their biological features in the context of recent synthetic developments, thus providing a unique overview of these complex and rapidly developing fields. The challenges and opportunities associated with future biological and synthetic studies of vesicles are also presented.
Ligand‐Accelerated Direct C−H Arylation of BINOL: A Rapid One‐Step Synthesis of Racemic 3,3′‐Diaryl BINOLs
Authors: Yang Jin‐Fei , Wang Rong‐Hua , Wang Yin‐Xia , Yao Wei‐Wei , Liu Qi‐Sheng , Ye Mengchun 
Published: October 2016

AbstractAn ortho‐selective rhodium‐catalyzed direct C−H arylation of 1,1′‐bi‐2‐naphthol (BINOL), to deliver the widely used but not easily available 3,3′‐diaryl BINOL, has been developed. This highly efficient one‐step synthetic approach is the shortest route to date and is greatly facilitated by the newly developed ligand system comprising tBu2PCl, Ph2‐cod, and Cy3P⋅HBF4. In addition, the same procedure can facilitate the challenging syntheses of 3‐bulkyaryl BINOLs in good to excellent yields.
Synthesis of Bridged Cyclopentane Derivatives by Catalytic Decarbonylative Cycloaddition of Cyclobutanones and Olefins
Authors: Zhou Xuan , Ko Haye Min , Dong Guangbin 
Published: October 2016

AbstractHerein, we report an intramolecular rhodium‐catalyzed decarbonylative coupling between cyclobutanones and alkenes that proceeds by C−C activation and provides a distinct approach to a diverse range of saturated bridged cyclopentane derivatives. In this reaction, cyclobutanones serve as cyclopropane surrogates, reacting in a formal (4+2−1) transformation. To demonstrate the efficacy of this method, it was applied in a concise synthesis of the antifungal drug Tolciclate.
Generation of Dicoordinate Boron(I) Units by Fragmentation of a Tetra‐Boron(I) Molecular Square
Authors: Arrowsmith Merle , Auerhammer Dominic , Bertermann Rüdiger , Braunschweig Holger , Bringmann Gerhard , Celik Mehmet Ali , Dewhurst Rian D. , Finze Maik , Grüne Matthias , Hailmann Michael , Hertle Thomas , Krummenacher Ivo 
Published: October 2016

AbstractReduction of carbene‐borane adduct [(cAAC)BBr2(CN)] (cAAC=1‐(2,6‐diisopropylphenyl)‐3,3,5,5‐tetramethylpyrrolidin‐2‐ylidene) cleanly yielded the tetra(cyanoborylene) species [(cAAC)B(CN)]4 presenting a 12‐membered (BCN)4 ring. The analysis of the Kohn–Sham molecular orbitals showed significant borylene character of the BI atoms. [(cAAC)B(CN)]4 was found to reduce two equivalents of AgCN per boron center to yield [(cAAC)B(CN)3] and fragmented into two‐coordinate boron(I) units upon reaction with IMeMe (1,3,4,5‐tetramethylimidazol‐2‐ylidene) to yield the corresponding tricoordinate mixed cAAC‐NHC cyanoborylene. The analogous cAAC‐phosphine cyanoborylene was obtained by reduction of [(cAAC)BBr2(CN)] in the presence of excess phosphine.
Synthesis, structure and antiproliferative activity of organometallic iridium(III) complexes containing thiosemicarbazone ligands
Authors: Su Wei , Peng Binghua , Li Peiyuan , Xiao Qi , Huang Shan , Gu Yunqiong , Lai Zefeng 
Published: October 2016

A series of half‐sandwich iridium complexes (1–4) with thiosemicarbazone ligands in two types of coordination modes were synthesized and characterized. The molecular structures of compounds 1, 2 and 3 were determined using single‐crystal X‐ray diffraction analysis. The nature of the complexes was studied using density functional theory calculations. The stability of the complexes was investigated using UV–visible absorption spectroscopy. The compounds were further evaluated for their in vitro antiproliferative activities against HeLa, HepG2, CNE‐2, SGC‐7901, KB and HEK‐293 T cell lines. Compound 2 displays the highest antiproliferative activity among the other analogues and cisplatin.
Palladium‐catalyzed highly selective intramolecular bromoamination of alkenes: Efficient synthesis of substituted pyrrolidines
Authors: Zhang Jingfang , Wang Xie , Liu Yulong , Wang Xiaoyun , He Wei 
Published: October 2016

A new method has been developed for the preparation of substituted pyrrolidines by the palladium‐catalyzed intramolecular bromoamination of substituted aminoalkenes. The catalytic system and reaction conditions used for this transformation have been fully optimized. Notably, this reaction exhibits excellent selectivity, affording the pyrrolidine products as single 5‐exo‐bromoalkylpyrrolidines in excellent yields. Furthermore, this reaction occurs at room temperature under mild conditions, reaching completion within 1 h.
Process modeling and performance evaluation of commercial‐scale coal‐to‐SNG plant using Indonesia IBC coal with two drying concepts
Authors: Yuan Xiang Zhou , He Chun Yang , Namkung Hueon , Fan Shu Min , Kim Hyung‐Taek 
Published: October 2016

AbstractThe entire process of Coal‐to‐SNG plant had been modeled utilizing Illinois #6 coal as a feedstock. Shell's coal gasification process and Topsøe's recycle energy‐efficient methanation process were utilized in process modeling of gasification and methanation processes. The simulation results of this Coal‐to‐SNG process model using Illinois #6 coal as a feedstock were well‐matched with the experimental data, indicating that this entire model was feasible to do further research using IBC coal as a feedstock. Two drying methods were utilized for drying the IBC coal because of its higher moisture content. When only changing the feedstock from Illinois #6 coal to IBC coal in this Coal‐to‐SNG process model, the CH4 purity and yield were 83.5 mol% and 0.264 kg/kg‐coal (dry basis); however, the CH4 purity and yield reached 94.4 mol% and 0.306 kg/kg‐coal (dry basis) when syngas recycle drying concept was also applied in feedstock process model. The sensitivity and energy analyses were adopted for evaluating performance of this entire process. The total input energy was saved about 30% by utilizing syngas recycle drying concept. When taking coal prices into consideration, the Low Rank Coal‐to‐SNG process using IBC coal as a feedstock with syngas recycle drying concept becomes more feasible and attractive. © 2016 Curtin University of Technology and John Wiley & Sons, Ltd.
Investigation into the viscoelastic response at various gelation performance, thermal stability and swelling kinetics of fly ash reinforced polymer gels for water control in mature oilfields
Authors: Adewunmi Ahmad A. , Ismail Suzylawati , Sultan Abdullah S. 
Published: October 2016

ABSTRACTThe present crippling crude oil price worldwide demands a new strategy and cost‐effective technology that will promote additional oil recovery in mature oilfields. Herein, crosslinked polyacrylamide (PAM) gels reinforced with coal fly ash (CFA) were investigated for water reduction purpose during enhanced oil recovery. Polyethyleneimine (PEI) is chosen as the crosslinker. Neat PAM/PEI gel and PAM/PEI composite gels filled with various CFA concentrations (0.5 to 2 wt%) were developed and characterized by aging, gravimetric, hybrid rheometer, thermogravimetric analyzer (TGA), scanning electron microscopy (SEM), X‐ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR) instruments. Gelation performance of these gels was conducted at 90 °C, and results show that increase in CFA in PAM/PEI gels causes a delay in the gelation time. This indicates that CFA can act as a retarder in polymer gels applied for water control in mature oilfields. Moreover, the PAM/PEI composite gels containing CFA displayed improved viscoelastic properties as compared to the neat PAM/PEI gel at various gelation behaviors that were tested. Additionally, TGA analysis revealed that PAM/PEI gels infused with different CFA amounts possessed high resistance to thermal decomposition. The presence of alumina and silica in high concentrations in CFA induced a strong bond within these polymer gels, which resulted in improved thermal stability. Further, owing to the fact that CFA only absorbed a small amount of water through the hydroxyl and amine groups, its presence decreased the swelling ability of these composite gels. Morphological and structural analysis demonstrated by these gels affirmed the consistency of viscoelastic, thermal and swelling kinetic results. Copyright © 2016 Curtin University of Technology and John Wiley & Sons, Ltd.
Rheological and crystallization enhancement in polyphenylenesulfide and polyetheretherketone POSS nanocomposites
Authors: Knauer Katrina M. , Brust Gregory , Carr Michael , Cardona Rene J. , Lichtenhan Joseph D. , Morgan Sarah E. 
Published: October 2016

ABSTRACTPolyhedral oligomeric silsesquioxane (POSS) additives have been shown to increase melt‐flow and crystallization in thermoplastics. In this study, the effect of incorporation of trisilanolphenyl‐POSS molecules in polyphenylenesulfide (PPS) and polyetheretherketone (PEEK) on rheology, crystallization kinetics, and thermal and mechanical properties was evaluated. Parallel plate rheometry revealed a reduction in the viscosity of PPS and PEEK with the addition of POSS. The magnitude and concentration dependence of rheological modification were shown to depend on the polymer structure and POSS solubility. Isothermal crystallization kinetics were analyzed using the Avrami model and it was found that the addition of POSS accelerated the crystallization rate of PPS blends with no significant effect on PEEK blends. Interestingly, no statistical difference in degradation temperature, tensile modulus, or tensile strength of PPS or PEEK blends was observed. The findings indicate the potential for improvements in melt viscosity and crystallization of high temperature thermoplastics with tailored POSS/polymer interactions. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44462.