bluuebunny/crossref_metadata_2025_split huggingface dataset:
Insights into the Crystallization and Structural Evolution of Glycine Dihydrate by In Situ Solid‐State NMR Spectroscopy
Authors: Cerreia Vioglio Paolo , Mollica Giulia , Juramy Marie , Hughes Colan E. , Williams P. Andrew , Ziarelli Fabio , Viel Stéphane , Thureau Pierre , Harris Kenneth D. M. 
Published: April 2018

AbstractIn situ solid‐state NMR spectroscopy is exploited to monitor the structural evolution of a glycine/water glass phase formed on flash cooling an aqueous solution of glycine, with a range of modern solid‐state NMR methods applied to elucidate structural properties of the solid phases present. The glycine/water glass is shown to crystallize into an intermediate phase, which then transforms to the β polymorph of glycine. Our in situ NMR results fully corroborate the identity of the intermediate crystalline phase as glycine dihydrate, which was first proposed only very recently.
Electrooxidative Rhodium‐Catalyzed C−H/C−H Activation: Electricity as Oxidant for Cross‐Dehydrogenative Alkenylation
Authors: Qiu Youai , Kong Wei‐Jun , Struwe Julia , Sauermann Nicolas , Rogge Torben , Scheremetjew Alexej , Ackermann Lutz 
Published: April 2018

AbstractRhodium(III) catalysis has enabled a plethora of oxidative C−H functionalizations, which predominantly employ stoichiometric amounts of toxic and/or expensive metal oxidants. In contrast, we herein describe the first electrochemical rhodium‐catalyzed C−H activation that avoids hazardous chemical oxidants. Environmentally benign twofold C−H/C−H functionalizations were accomplished with weakly coordinating benzoic acids and benzamides, employing electricity as the terminal oxidant and generating H2 as the sole byproduct.
Synthesis, Structure, and Anion Binding Properties of Electron‐Deficient Tetrahomocorona[4]arenes: Shape Selectivity in Anion–π Interactions
Authors: Liu Han‐Bin , Zhang Qian , Wang Mei‐Xiang 
Published: April 2018

AbstractTetrahomocorona[2]arene[2]tetrazines were constructed by means of a fragment coupling strategy based on nucleophilic aromatic substitution reaction starting from 3,6‐dichlorotetrazine and o‐, m‐, and p‐bis(hydroxymethyl)benzenes. The unprecedented macrocycles gave rectangular box‐like cavities with tunable cavity sizes and deficient electronic properties depending on the substitution pattern of phenylene. Due to anion–π interactions, they formed complexes selectively with azide and thiocyanate owing to complementary shapes between host and guest.
Near‐Infrared Sensitized Photoinduced Atom‐Transfer Radical Polymerization (ATRP) with a Copper(II) Catalyst Concentration in the ppm Range
Authors: Kütahya Ceren , Schmitz Christian , Strehmel Veronika , Yagci Yusuf , Strehmel Bernd 
Published: April 2018

AbstractNIR‐sensitized photoinduced atom‐transfer radical polymerization (ATRP) is possible by using ppm of CuII/tris(2‐pyridylmethyl)amine (TPMA) as the catalyst, a polymethine as the photosensitizer, and α‐bromophenylacetate as the alkyl halide initiator. Among the polymethines investigated with cationic, zwitterionic, or anionic structures, only the zwitterionic 2 exhibited sensitization activity under NIR light at room temperature resulting in the formation of polymers with controlled molecular weight characteristics and functionalities. The barbital group placed at the meso‐position of 2 caused the activity in this photo‐ATRP framework. The chain‐end fidelity of the polymers was confirmed by chain extension and block copolymerization experiments. The polymerization system exhibits high photostability under NIR light exposure and irradiation dependency as demonstrated by light on/off experiments.
Diferrocenylmercury‐Bridged Diphosphine: A Chiral, Ambiphilic, and Redox‐Active Bidentate Ligand
Authors: Tagne Kuate Alain C. , Lalancette Roger A. , Bannenberg Thomas , Jäkle Frieder 
Published: April 2018

AbstractA diphosphine chelate ligand with a wide and flexible bite angle, a unique stereochemical environment, and redox‐active and ambiphilic character is reported. Initially generated as its HgCl2 complex by reaction of 1,2‐fc(PPh2)(SnMe3) (fc=ferrocenediyl) with HgCl2 in acetone, treatment with [n‐Bu4N]CN readily liberates the free chiral bidentate ligand. An intermolecular ClHg−Cl→Hgfc2 (2.9929(13) Å) interaction that is unprecedented in ambiphilic ligand chemistry is seen in the solid structure of Hg(fcPPh2)2⋅HgCl2 where the bridging mercury atom acts as a σ‐acceptor. Furthermore, a bis‐[Rh(COD)Cl] complex is introduced, which displays relatively short Rh⋅⋅⋅Hg contacts of 3.4765(5) and 3.4013(1) Å. Wiberg indices of 0.12 are determined for these Rh⋅⋅⋅Hg interactions and an AIM analysis reveals bond paths with an electron density ρ(r) of 1.2×10−2 and 1.4×10−2 e/a03 at the bond critical points.
Crystal packing, vibrational studies, DFT calculations of a new hybrid nickel (II)‐complex and its application in Heck and Sonogashira cross‐ coupling reactions
Authors: Jaballi Rim , Maalej Wassim , Atoui Dhieb , Feki Habib , Ben Salem Ridha , Elaoud Zakaria 
Published: April 2018

We particularly investigate a new material [Ni(C12H12N2)(H2O)4]SO4 that it was hydrothermally synthesized by reaction of 5,5’‐dimethyl‐2,2’‐bipyridne, denoted (dmbpy), metal salt and sulfuric acid. The large crystals are characterized by X‐ray single crystal diffraction, infrared, Raman spectroscopy and DFT calculation. The thermogravimetric analysis indicated that the dehydration occurs in two steps, leading to an anhydrous compound. At room temperature, the complex crystallises in the centrosymmetric space group P21/c with the following parameters a = 9.492 (7) Å, b = 9.539 (7) Å, c = 18.411 (1) Å,β =102.616 (1)°, V = 1626.8 (2) Å3 and Z = 4. The asymmetric unit contains one free SO42‐counter‐ion and [Ni(dmbpy)(H2O)4]2+ complex cation. The crystal structure of the complex is built up from infinite parallel two‐dimensional planes, containing all the components of the structure and perpendicular to the axis b. The aqua ligands are connected to the sulfate anion via O‐H…O hydrogen bonds that stabilize the three‐dimensional network.The catalytic activity of the complex was examined in the coupling reactions of Heck and Sonogashira in the presence of different bases in various organic solvents under ultrasonic irradiation. The obtained results show that this type of complex can be considered as an effective catalyst for these coupling reactions. The ultrasonic activation results the encouraging yields for a short period of time: 30‐45 min.
Characteristic features of thermoluminescence in neodymium‐doped gallium sulfide
Authors: Guler I. , Isik M. , Ahmedova F. , Guseinov A. , Gasanly N. 
Published: April 2018

AbstractThe thermoluminescence (TL) of neodymium‐doped gallium sulfide (GaS:Nd) single crystals was measured from 10 K to room temperature with various heating rates between 0.2 and 1.0 K/sec. Two peaks centered at 70.9 K and 116.0 K were observed when using a heating rate of 0.8 K/sec. Initial rise and curve fitting methods were used to obtain information on trap activation energies. Activation energies of 94 and 216 meV were found for two analyzable peaks. The heating rate dependencies of TL intensities revealed that one of the observed peaks showed normal behavior according to the one trap‐one recombination model, whereas the other model showed anomalous heating rate behavior. TL experiments were also carried out at different illumination temperatures from 10 to 32 K; maximum peak temperature remained almost the same at various illumination temperatures. This behavior indicated that the revealed trapping centers are single, discrete levels. The TL glow curves of undoped GaS crystals were also investigated and the effect of Nd doping on the TL characteristics of crystals is discussed in the manuscript.
Determination of four antiepileptic drugs in plasma using ultra‐performance liquid chromatography with mass detection technique
Authors: Hassib Sonia T. , Hashem Hanaa M.A. , Mahrouse Marianne A. , Mostafa Eman A. 
Published: April 2018

AbstractStatus epilepticus (SE) is considered the second most frequent neurological emergency. Its therapeutic management is performed using sequential antiepileptic drug regimens. Diazepam (DIA), midazolam (MID), phenytoin (PHT) and phenobarbital (PB) are four drugs of different classes used sequentially in the management of SE. A sensitive, selective, accurate and precise method was developed and validated for simultaneous determination of the four antiepileptic drugs in human plasma. Their separation and quantification were achieved using ultra‐performance liquid chromatography (UPLC) with mass detection using carbamazepine as internal standard (IS). For the first three drugs and the IS, UPLC–MS/MS with electrospray ionization working in multiple reaction monitoring mode was used at the following transitions: m/z 285 → 193 for DIA; m/z 326 → 291 for MID; m/z 253 → 182 for PHT; and m/z 237 → 194, 237 → 192 for IS. For the fourth drug (PB), a molecular ion peak of PB [M + H] + at m/z 233 was used for its quantitation. The method was linear over concentration ranges 5–500 ng/mL for DIA and MID and 0.25–20 μg/mL for PHT and PB. Bioanalytical validation of the developed method was carried out according to European Medicines Agency guidelines. The developed method can be applied for routine drug analysis, therapeutic drug monitoring and bioequivalence studies.
Too little, too much or just right? Goldilocks revisited…
Authors: Sharma Rahul , Henry Timothy D. 
Published: April 2018

Key Points

This study highlights the low rates of UCA in OHCA patients in a real‐world setting
Presentation with ST elevation, shockable rhythm and history of CAD were more likely to result in UCA for OHCA patients
Further studies are required to help create a systematic and standardized approach to UCA in OHCA patients
Reverse Solvatochromism of Imine Dyes Comprised of 5‐Nitrofuran‐2‐yl or 5‐Nitrothiophen‐2‐yl as Electron Acceptor and Phenolate as Electron Donor
Authors: de Melo Carlos E. A. , Nicoleti Celso R. , Rezende Marcos C. , Bortoluzzi Adailton J. , da S. Heying Renata , da S. Oliboni Robson , Caramori Giovanni F. , Machado Vanderlei G. 
Published: April 2018

AbstractEight compounds with phenols as electron‐donating groups and 5‐nitrothiophen‐2‐yl or 5‐nitrofuran‐2‐yl acceptor moieties in their molecular structures were synthesized. The crystalline structures of six compounds were obtained. Their corresponding phenolate dyes were studied in 29 solvents and the data showed that in all cases a reverse solvatochromism occurred. The results are explained in terms of the ability of the medium to stabilize the electronic ground and excited states of the probes to different extents. The frontier molecular orbitals were analyzed for the protonated and deprotonated forms of the compounds. The calculated geometries are in agreement with the X‐ray structures determined for the compounds and it was verified that after their deprotonation an increase in the electron delocalization occurs. Radial distribution functions were calculated for the dyes in water and n‐hexane to analyze different solvation patterns resulting from the interaction of the solvents with the dyes. Data obtained by using the Catalán multiparameter equation revealed that the medium acidity is responsible for hypsochromic shifts, whereas the solvent basicity, polarizability, and dipolarity contributed to bathochromic shifts of the solvatochromic band of these dyes. Two model “hybrid cyanine” dyes were used in the design of simple experiments to demonstrate that the solvatochromic behavior of these dyes in solution can be tuned with careful consideration of the properties of the medium.
Copper Promoted Regio‐ and Stereoselective Aminochlorination of Alkynes and Alkenes with NFSI
Authors: Wang Weilin , Liu Lingyan , Chang Weixing , Li Jing 
Published: April 2018

AbstractA simple and rapid copper‐promoted aminochlorination of unactivated alkynes and alkenes with N‐fluorobenzenesulfonimide (NFSI) was developed. Two series of chloroenamines and chloroamines were obtained in good to high yields. The chlorinated enamines could be obtained in a single E configuration. This reaction involved a radical process and the CuCl2 acted as the Cl source and NFSI as the N source.
Development of an Efficient Dual‐Action GST‐Inhibiting Anticancer Platinum(IV) Prodrug
Authors: Lee Keefe Guang Zhi , Babak Maria V. , Weiss Andrea , Dyson Paul J. , Nowak‐Sliwinska Patrycja , Montagner Diego , Ang Wee Han 
Published: April 2018

AbstractThe cytotoxicity of cisplatin (cDDP) is enhanced when co‐administered with ethacrynic acid (EA), a glutathione S‐transferase (GST) inhibitor. A PtIV–EA conjugate containing a cDDP core and two axial ethacrynate ligands (compound 1) was shown to be an excellent inhibitor of GST, but did not readily release a PtII species to exert a synergistic cytotoxic effect. In this study, a redesigned PtIV construct composed of a cDDP core with one axial ethacrynate ligand and one axial hydroxido ligand (compound 2) was prepared and shown to overcome the limitations of compound 1. The EA ligand in 2 is readily released in vitro together with a cytotoxic PtII species derived from cisplatin, working together to inhibit cell proliferation in cDDP‐resistant human ovarian cancer cells. The in vitro activity translates well in vivo with 2, showing effective (∼80 %) inhibition of tumor growth in a human ovarian carcinoma A2780 tumor model, while showing considerably lower toxicity than cisplatin, thus validating the new design strategy.
Cancer drug shortages: Awareness and perspectives from a representative sample of the US population
Authors: Frosch Zachary A. K. , Cronin Angel M. , Gagne Joshua J. , Teschke Maxwell P. , Gray Stacy W. , Abel Gregory A. 
Published: April 2018

BACKGROUNDAlthough cancer drug shortages are a persistent problem in oncology, little is known about the awareness and perspectives of the US population with respect to shortages.METHODSIn 2016, we administered a 13‐item cross‐sectional survey to 420 respondents who were randomly selected from an online, probability‐based sample demographically representative of the adult US population with respect to sex, age, race/ethnicity, education, geography, and income. Analyses applied poststratification sampling weights to draw national inferences.RESULTSOverall, 16% of respondents reported being aware of drug shortages. Those with a personal history of cancer were more likely to be aware (31% vs 14% [P = .03]). In the overall cohort, most reported wanting to be informed about a substitution due to shortage: 87% and 82% for major or minor differences in efficacy, and 87% and 83% for major or minor differences in side effects. Most also reported they would transfer care to avoid a substitution: 72% for major differences in efficacy, and 61% for major differences in side effects. Black respondents, the uninsured, the unemployed, those with lower income, and the less well‐educated were all less likely to report that they would transfer care to avoid major differences in efficacy (all P < .05).CONCLUSIONThese data suggest that the US population is largely unaware of cancer drug shortages. Moreover, if being treated for cancer, most people would want to know about drug substitutions, even if it were to result in only minor differences in efficacy or side effects. With more significant differences, many would transfer care. Cancer 2018;124:2205‐11. © 2018 American Cancer Society.
GABA‐like immunoreactivity in Biomphalaria: Colocalization with tyrosine hydroxylase‐like immunoreactivity in the feeding motor systems of panpulmonate snails
Authors: Vaasjo Lee O. , Quintana Alexandra M. , Habib Mohamed R. , Mendez de Jesus Paola A. , Croll Roger P. , Miller Mark W. 
Published: April 2018

AbstractThe simpler nervous systems of certain invertebrates provide opportunities to examine colocalized classical neurotransmitters in the context of identified neurons and well defined neural circuits. This study examined the distribution of γ‐aminobutyric acid‐like immunoreactivity (GABAli) in the nervous system of the panpulmonates Biomphalaria glabrata and Biomphalaria alexandrina, major intermediate hosts for intestinal schistosomiasis. GABAli neurons were localized in the cerebral, pedal, and buccal ganglia of each species. With the exception of a projection to the base of the tentacle, GABAli fibers were confined to the CNS. As GABAli was previously reported to be colocalized with markers for dopamine (DA) in five neurons in the feeding network of the euopisthobranch gastropod Aplysia californica (Díaz‐Ríos, Oyola, & Miller, 2002), double‐labeling protocols were used to compare the distribution of GABAli with tyrosine hydroxylase immunoreactivity (THli). As in Aplysia, GABAli‐THli colocalization was limited to five neurons, all of which were located in the buccal ganglion. Five GABAli‐THli cells were also observed in the buccal ganglia of two other intensively studied panpulmonate species, Lymnaea stagnalis and Helisoma trivolvis. These findings indicate that colocalization of the classical neurotransmitters GABA and DA in feeding central pattern generator (CPG) interneurons preceded the divergence of euopisthobranch and panpulmonate taxa. These observations also support the hypothesis that heterogastropod feeding CPG networks exhibit a common universal design.
A visual performance analysis framework for task‐based parallel applications running on hybrid clusters
Authors: Garcia Pinto Vinícius , Mello Schnorr Lucas , Stanisic Luka , Legrand Arnaud , Thibault Samuel , Danjean Vincent 
Published: April 2018

SummaryProgramming paradigms in High‐Performance Computing have been shifting toward task‐based models that are capable of adapting readily to heterogeneous and scalable supercomputers. The performance of task‐based application heavily depends on the runtime scheduling heuristics and on its ability to exploit computing and communication resources. Unfortunately, the traditional performance analysis strategies are unfit to fully understand task‐based runtime systems and applications: they expect a regular behavior with communication and computation phases, while task‐based applications demonstrate no clear phases. Moreover, the finer granularity of task‐based applications typically induces a stochastic behavior that leads to irregular structures that are difficult to analyze. Furthermore, the combination of application structure, scheduler, and hardware information is generally essential to understand performance issues. This paper presents a flexible framework that enables one to combine several sources of information and to create custom visualization panels allowing to understand and pinpoint performance problems incurred by bad scheduling decisions in task‐based applications. Three case‐studies using StarPU‐MPI, a task‐based multi‐node runtime system, are detailed to show how our framework can be used to study the performance of the well‐known Cholesky factorization. Performance improvements include a better task partitioning among the multi‐(GPU, core) to get closer to theoretical lower bounds, improved MPI pipelining in multi‐(node, core, GPU) to reduce the slow start, and changes in the runtime system to increase MPI bandwidth, with gains of up to 13% in the total makespan.
Early weight loss predicts weight loss treatment response regardless of binge‐eating disorder status and pretreatment weight change
Authors: Barnes Rachel D. , Ivezaj Valentina , Pittman Brian P. , Grilo Carlos M. 
Published: April 2018

AbstractObjectiveIndividuals seeking weight loss treatment have diverse pretreatment weight trajectories, and once enrolled, individuals' response to weight loss treatments also varies greatly and may be influenced by the presence of binge‐eating disorder (BED). Reported average weight losses may obscure these considerable differences. This study examined whether BED status and different weight‐related change variables are associated with successful weight loss treatment outcomes in a controlled treatment study.MethodParticipants (N = 89) with overweight/obesity, with and without BED, participated in a 3‐month weight loss trial in primary care with 3‐ and 12‐month follow‐ups. We tested the prognostic significance of four weight‐related change variables (the last supper, early weight loss, pretreatment weight trajectory, weight suppression) on outcomes (weight loss‐overall, weight loss‐“subsequent,” weight loss during second half of treatment).ResultsEarly weight loss was positively associated with weight loss‐overall at post‐treatment, and at 3‐month and 12‐month follow‐up. Early weight loss was positively associated with weight loss‐subsequent at post‐treatment only. No other weight‐related variables were significantly associated with weight loss. Models including BED status and treatment condition were not significant.DiscussionParticipants with early weight loss were more likely to continue losing weight, regardless of BED status or treatment condition. The results highlight the importance of early dedication to weight loss treatment to increase the likelihood of positive outcomes.
Mineral constraints on arctic caribou (Rangifer tarandus): a spatial and phenological perspective
Authors: Oster K. W. , Barboza P. S. , Gustine D. D. , Joly K. , Shively R. D. 
Published: April 2018

AbstractArctic caribou (Rangifer tarandus) have the longest terrestrial migration of any ungulate but little is known about the spatial and seasonal variation of minerals in summer forages and the potential impacts of mineral nutrition on the foraging behavior and nutritional condition of arctic caribou. We investigated the phenology, availability, and mechanistic relationships of calcium, phosphorus, magnesium, sodium, potassium, iron, manganese, copper, and zinc in three species of woody browse, three species of graminoids, and one forb preferred by caribou over two transects bisecting the ranges of the Central Arctic (CAH) and Western Arctic (WAH) caribou herds in Alaska. Transects traversed three ecoregions (Coastal Plain, Arctic Foothills and Brooks Range) along known migration paths in the summer ranges of both herds. Concentrations of mineral in forages were compared to estimated dietary requirements of lactating female caribou. Spatial distribution of the abundance of minerals in caribou forage was associated with interactions of soil pH and mineral content, while temporal variation was related to plant maturity, and thus nitrogen and fiber content of forages. Concentrations of sodium were below caribou requirements in all forage species for most of the summer and adequate only on the Coastal Plain during the second half of summer. Phosphorus declined in plants from emergence to senescence and was below requirements in all forages by mid‐summer, while concentrations of copper declined to marginal concentrations at plant senescence. Interactions of sodium with potassium, calcium with phosphorus, and copper with zinc in forages likely exacerbate the constraints of low concentrations sodium, phosphorus, and copper. Forages on the WAH contained significantly more phosphorus and copper than forages collected on the CAH transect. We suspect that migrations of caribou to the Arctic Coastal Plain may allow parturient females to replenish sodium stores depleted by foraging inland through the long arctic winters, while also extending the availability of adequate phosphorus, if animals are able to selectively track emerging waves of forage.