bluuebunny/crossref_metadata_2025_split huggingface dataset:
Statistical optimization of compatibilized blends of poly(lactic acid) and acrylonitrile butadiene styrene
Authors: Vadori Ryan , Misra Manjusri , Mohanty Amar K. 
Published: November 2016

ABSTRACTA mixture design of experiment and subsequent regression analysis was used to study the effects of two additives on blends of poly(lactic acid) (PLA) and acrylonitrile butadiene styrene (ABS). Statistical analysis was used to find a blend with a balance of high toughness, strength, and stiffness. The blends were prepared by lab scale reactive extrusion and injection molding. Least‐square regression models of statistically significant effects were built by analysis of variance (ANOVA). Using these models, optimization studies were used to study the predicted maximum values of each measurement criteria. Very large increases were seen in the measured responses with relatively small changes in additive content. Compared to the neat blend without additives, the impact strength was increased by over 600%, the elongation at break was increased by over 1000%, the tensile strength increased by 11%, and the tensile modulus increased by over 7%. Surprisingly, the composite optimization, which included all measured criteria, occurred at a point that allowed all four criteria values to remain very close to their individual maximums. The result is a partially biobased blend that does not sacrifice strength or stiffness to achieve very high toughness. © 2016 The Authors Journal of Applied Polymer Science Published by Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44516.
Facile preparation of magnetic chitosan modified with thiosemicarbazide for adsorption of copper ions from aqueous solution
Authors: Cui Jing‐Jing , Niu Cheng‐Gang , Wang Xiao‐Yu , Zeng Guang‐Ming 
Published: November 2016

ABSTRACTIn this study, magnetic chitosan modified with thiosemicarbazide (TSC‐Fe3O4/CTS) was facilely synthesized with glutaraldehyde as the crosslinker, and its application for removal of Cu(II) ions was investigated. The as‐prepared TSC‐Fe3O4/CTS was characterized by Fourier transform infrared spectroscopy (FTIR), X‐ray powder diffraction (XRD), and scanning electron microscopy (SEM). The results showed that TSC‐Fe3O4/CTS has high adsorption capacity and selectivity towards Cu(II) ions. Adsorption experiments were carried out with different parameters such as pH, solution temperature, contact time and initial concentration of Cu(II) ions. The adsorption process was better described by the pseudo‐second‐order model. The sorption equilibrium data was fitted well with the Langmuir isotherm model and the maximum adsorption capacity toward Cu(II) ions was 256.62 mg/g. The thermodynamic parameters indicated that the adsorption process of Cu(II) ions was exothermic spontaneous reaction. Moreover, this adsorbent showed excellent reusability and the adsorption property remained stable after five cycles. This adsorbent is believed to be one of the promising and favorable adsorbent for the removal of Cu(II) ions from aqueous solution. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44528.
Hydrophilic and hydrophobic poly(l‐lactic acid) films by building porous topological surfaces
Authors: Sun Hui , Wang Yuanyuan , Zhang Kaiyu , Zhong Yonghui , Lin Ligang , Zhou Hao , Chen Li , Zhang Yuzhong 
Published: November 2016

ABSTRACTSurface wettability of thin films is significant for their functional properties. Poly(l‐lactic acid) (PLLA) is proposed as film matrix for building porous topological surfaces. By controlling the dope composition and ambient conditions, the films with ordered pores at micrometer scale are obtained. The results demonstrate that the hydrophilic or hydrophobic surface can be realized by building the porous topological surfaces. Increasing polymer concentration can lead to decreased pore size. The transition behavior of surface pores from discrete bowl‐like to interconnected honeycomb‐like structure with the increasing humidity is observed. The contact angle of top surface of film is higher than that of bottom surface, which verified the different roughness performance. The morphology and scale of topological structure are markedly related with the template effect of water droplets. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017, 134, 44572.
Interaction and energy transfer studies between bovine serum albumin and CdTe quantum dots conjugates: CdTe QDs as energy acceptor probes
Authors: Kotresh M. G. , Inamdar L. S. , Shivkumar M. A. , Adarsh K. S. , Jagatap B. N. , Mulimani B. G. , Advirao G. M. , Inamdar S. R. 
Published: November 2016

AbstractIn this paper, a systematic investigation of the interaction of bovine serum albumin (BSA) with water‐soluble CdTe quantum dots (QDs) of two different sizes capped with carboxylic thiols is presented based on steady‐state and time‐resolved fluorescence measurements. Efficient Förster resonance energy transfer (FRET) was observed to occur from BSA donor to CdTe acceptor as noted from reduction in the fluorescence of BSA and enhanced fluorescence from CdTe QDs. FRET parameters such as Förster distance, spectral overlap integral, FRET rate constant and efficiency were determined. The quenching of BSA fluorescence in aqueous solution observed in the presence of CdTe QDs infers that fluorescence resonance energy transfer is primarily responsible for the quenching phenomenon. Bimolecular quenching constant (kq) determined at different temperatures and the time‐resolved fluorescence data provide additional evidence for this. The binding stoichiometry and various thermodynamic parameters are evaluated by using the van ‘t Hoff equation. The analysis of the results suggests that the interaction between BSA and CdTe QDs is entropy driven and hydrophobic forces play a key role in the interaction. Binding of QDs significantly shortened the fluorescence lifetime of BSA which is one of the hallmarks of FRET. The effect of size of the QDs on the FRET parameters are discussed in the light of FRET parameters obtained.
Crystal structure of Ralstonia eutropha polyhydroxyalkanoate synthase C‐terminal domain and reaction mechanisms
Authors: Kim Jieun , Kim Yeo‐Jin , Choi So Young , Lee Sang Yup , Kim Kyung‐Jin 
Published: November 2016

AbstractPolyhydroxyalkanoates (PHAs) are natural polyesters synthesized by numerous microorganisms as energy and reducing power storage materials, and have attracted much attention as substitutes for petroleum‐based plastics. Here, we report the first crystal structure of Ralstonia eutropha PHA synthase at 1.8 Å resolution and structure‐based mechanisms for PHA polymerization. RePhaC1 contains two distinct domains, the N‐terminal (RePhaC1ND) and C‐terminal domains (RePhaC1CD), and exists as a dimer. RePhaC1CD catalyzes polymerization via non‐processive ping‐pong mechanism using a Cys‐His‐Asp catalytic triad. Molecular docking simulation of 3‐hydroxybutyryl‐CoA to the active site of RePhaC1CD reveals residues involved in the formation of 3‐hydroxybutyryl‐CoA binding pocket and substrate binding tunnel. Comparative analysis with other polymerases elucidates how different classes of PHA synthases show different substrate specificities. Furthermore, we attempted structure‐based protein engineering and developed a RePhaC1 mutant with enhanced PHA synthase activity.
Modeling of DNA and protein organization levels with Cn3D software
Authors: Stasinakis Panagiotis K. , Nicolaou Despoina 
Published: November 2016

AbstractThe molecular structure of living organisms and the complex interactions amongst its components are the basis for the diversity observed at the macroscopic level. Proteins and nucleic acids are some of the major molecular components, and play a key role in several biological functions, such as those of development and evolution. This article presents an educational, bioinformatics‐based process, designed to enhance a better understanding of the structure of the above molecules. In addition, by using selected protein molecules, it attempts to clarify protein organization levels and how these are related with the structural and functional diversity, which define the biodiversity of living organisms at the macroscopic level. In the framework of this project, molecular modeling has been performed using the Cn3D software, created by the US National Center for Biotechnology Information (NCBI). Cn3D is a user friendly application, which is easy for students to get familiar with quickly. Our suggested process may be easily enriched by a multitude of protein, nucleic acid, or other molecule structures, which are freely accessible at NCBI website. The described process has been implemented by students (n = 225) of the 5th high school grade, in two high schools in Greece. © 2016 by The International Union of Biochemistry and Molecular Biology, 45(2):126–129, 2017.
Procedural resources utilization and clinical outcomes with bioresorbable everolimus‐eluting scaffolds and Pt‐Cr everolimus‐eluting stent with resorbable abluminal polymer in clinical practice. A randomized trial
Authors: de la Torre Hernandez Jose M. , Garcia Camarero Tamara , Lee Dae‐Hyun , Sainz Laso Fermin , Veiga Fernandez Gabriela , Pino Tania , Rubio Silvia , Legarra Pablo , Valdivia Jorge R. , Zueco Gil Javier 
Published: November 2016

ObjectivesWe sought to compare the procedural implications of using bioresorbable everolimus‐eluting scaffolds (BVS) and Pt‐Cr everolimus‐eluting stent with abluminal bioabsorbable polymer (Synergy).BackgroundThere are important differences in the respective platforms, which could impact on procedural performance, complications and outcomes.MethodsA prospective, randomized single center study including consecutive patients in stable clinical condition and with lesions amenable to be treated with BVS according to predefined criteria. Patients were randomized to either treatment with BVS or Synergy. All procedural data were collected and 12 months clinical follow up conducted. Primary objectives were fluoroscopy time, median dose‐area product, contras agent volumen, and peri‐procedural troponin release.ResultsA total of 200 patients were included, 100 in BVS group and 100 in Synergy group. No significant differences were observed in baseline clinical and angiographic characteristics. Predilatation (97.6 vs. 25.4%; P < 0.001), postdilatation (64.8 vs. 38.4%: P < 0.01), and use of 2 wires (20.8 vs. 10%; P = 0.02) were more frequent with BVS. The BVS group showed a significant increase in fluoroscopy time (18%), dose‐area product (20%), and contrast volume (10%). Post‐procedural increase of creatinine was similar and amount of TnI release was significantly higher with BVS but incidence of peri‐procedural infarction was comparable. Clinical outcomes at 12 months were similar with definite thrombosis being 1% with BVS and 0% with Synergy.ConclusionsThe use of BVS in comparison with the Synergy stent in a similar lesional setting is associated with a higher use of resources in the procedure, more radiation, and higher TnI release. © 2016 Wiley Periodicals, Inc.
Highly Stereoselective Synthesis of Imidazolidines through the Palladium(0)‐Catalyzed Three‐Component Reaction of 2,3‐Allenylamines, Organic Halides, and Imines
Authors: Hu Jinxing , Kong Bo , Liu Yue , Xu Boxuan , Zhao Yanfang , Gong Ping 
Published: November 2016

AbstractA new and efficient method for the synthesis of polysubstituted imidazolidines through the Pd0‐catalyzed double addition/cyclization of 2,3‐allenylamines with aryl iodides and imines was explored. This catalytic reaction afforded the desired products in good yields with high diastereoselectivities.
Amino Acid Oxidation: A Combined Study of Cysteine Oxo Forms by IRMPD Spectroscopy and Simulations
Authors: Scuderi Debora , Bodo Enrico , Chiavarino Barbara , Fornarini Simonetta , Crestoni Maria Elisa 
Published: November 2016

AbstractThe redox activity of cysteine sulfur allows numerous post‐translational protein modifications involved in the oxidative regulation of metabolism, in metal binding, and in signal transduction. A combined approach based on infrared multiple photon dissociation spectroscopy at the Centre Laser Infrarouge d'Orsay (CLIO) free electron laser facility, calculations of IR frequencies, and finite temperature ab initio molecular dynamics simulations has been employed to characterize the gas‐phase structures of deprotonated cysteine sulfenic, sulfinic, and sulfonic acids, [cysSOx]− (x=1, 2, 3, representing the number of S‐bound oxygen atoms), which are key intermediates in the redox‐switching chemistry of proteins. The ions show different structural motifs owing to preferential binding of the proton to either the carboxylate or sulfur‐containing group. Due to the decreasing basicity of the sulfenic, sulfinic, and sulfonic terminals, the proton bound to SO− in [cysSO]− migrates to the carboxylate in [cysSO3]−, whereas it turns out to be shared in [cysSO2]−. Evidence is gathered that a mixture of close‐lying low‐energy conformers is sampled for each cysteine oxo form in a Paul ion trap at room temperature.
Luminescent Thermochromism of 2D Coordination Polymers Based on Copper(I) Halides with 4‐Hydroxythiophenol
Authors: Troyano Javier , Perles Josefina , Amo‐Ochoa Pilar , Martínez Jose Ignacio , Concepción Gimeno Maria , Fernández‐Moreira Vanesa , Zamora Félix , Delgado Salomé 
Published: November 2016

AbstractSolvothermal reactions between copper(I) halides and 4‐mercaptophenol give rise to the formation of three coordination polymers with general formula [Cu3X(HT)2]n (X=Cl, 1; Br, 2; and I, 3). The structures of these coordination polymers have been determined by X‐ray diffraction at both room‐ and low temperature (110 K), showing a general shortening in Cu−S, Cu−X and Cu−Cu bond lengths at low temperatures. 1 and 2 are isostructural, consisting of layers in which the halogen ligands act as μ3‐bridges joining two Cu1 and one Cu2 atoms whereas in 3 the iodine ligands is as μ4‐mode but the layers are quasi‐isostructural with 1 or 2. These compounds show a reversible thermochromic luminescence, with strong orange emission for 1 and 2, but weaker for 3 at room temperature, whereas upon cooling at 77 K 1 and 2 show stronger yellow emission, and 3 displays stronger green emission. DFT calculations have been used to rationalize these observations. These results suggest a high potential for this novel and promising stimuli‐responsive materials.
Highly Luminescent π‐Conjugated Terpyridine Derivatives Exhibiting Thermally Activated Delayed Fluorescence
Authors: Sasabe Hisahiro , Hayasaka Yuya , Komatsu Ryutaro , Nakao Kohei , Kido Junji 
Published: November 2016

AbstractTypically, luminescent π‐conjugated 2,2′:6′,2′′‐terpyridine (tpy) derivatives are versatile components for tridentate metal ligands, supramolecular materials, two‐photon absorption bioimaging probes, fluorescent ion sensors, and organic light‐emitting devices. However, a limited number of luminescent tpy materials, other than metal complexes, have been reported. This study introduces a series of π‐conjugated tpy derivatives that exhibit strong thermally activated delayed fluorescence (TADF). We have observed that a blue tpy emitter outperforms conventional fluorescent emitters. Additionally, a green tpy emitter has exhibited a performance that is almost comparable to that of its green phosphorescent counterparts, realizing an external quantum efficiency close to 25 % and a power efficiency exceeding 80 lm W−1 with an exceptionally low efficiency roll‐off. This study demonstrates the first example of highly luminescent tpy‐based TADF emitters.
Deciphering the Multisite Interactions of a Protein and Its Ligand at Atomic Resolution by Using Sensitive Paramagnetic Effects
Authors: Ma Fei‐He , Wang Xiao , Chen Jia‐Liang , Wen Xin , Sun Han , Su Xun‐Cheng 
Published: November 2016

AbstractQuantitative analysis of multisite interactions between a protein and its binding partner at atomic resolution is complicated because locating the binding sites is difficult and differentiating the flexibility of each binding site is even more elusive. Introduction of a paramagnetic metal center close to the binding pocket greatly attenuates the signals in the NMR spectrum upon binding. Herein, the multisite binding of hen egg white lysozyme (HEWL) with lanthanide complexes [Ln(DPA)3]3− (DPA=dipicolinic acid) was analyzed with sensitive paramagnetic NMR spectroscopy. Paramagnetic relaxation enhancement (PRE) revealed that HEWL interacts with [Ln(DPA)3]3− at four major binding sites in aqueous solution, which is in contrast to a previous X‐ray structural analysis. The varied binding affinities for the ligands and different flexibilities at each binding site were in good agreement with atomistic molecular dynamics (MD) simulations. The present work demonstrates that a combination of paramagnetic NMR spectroscopy and MD simulations is a powerful tool to delineate the multisite interactions of a protein with its binding partner at atomic resolution, in terms of both affinity and flexibility.
Recent Progress Toward the Synthesis of Trifluoromethyl‐ and Difluoromethyl‐Substituted Cyclopropanes
Authors: Bos Maxence , Poisson Thomas , Pannecoucke Xavier , Charette André B. , Jubault Philippe 
Published: November 2016

AbstractThis Minireview describes recent advances toward the synthesis of trifluoromethyl‐ and difluoromethyl‐substituted cyclopropanes. Synthetic methodologies using [2+1] cycloaddition, ring‐contraction, and ring‐closure cyclopropanations since 2010 are reported.
Heteromultimetallic Complexes with Redox‐Active Mesoionic Carbenes: Control of Donor Properties and Redox‐Induced Catalysis
Authors: Hettmanczyk Lara , Suntrup Lisa , Klenk Sinja , Hoyer Carolin , Sarkar Biprajit 
Published: November 2016

AbstractMesoionic carbenes (MICs) are currently hugely popular as ligands, and triazolylidenes are arguably the most prominent classes of such MICs. Mesoionic carbenes with ferrocenyl substituents are presented that can act as metalloligands for the generation of heteromultimetallic iridium(I) and gold(I) complexes. The ferrocenyl substituents allow for reversible oxidation of these heteromultimetallic complexes, and these oxidation steps have a strong influence on the donor properties of the MICs. Tolman electronic parameters (TEP) determined from analysis of the iridium–carbonyl complexes show that the neutral ferrocenyl–MIC ligands are stronger donors than the imidazolylidene based carbenes, the one‐electron oxidized ferrocenyl MICs are in the range of the tricyclohexyl phosphines and the two‐electron oxidized forms, which are electron‐poor, lie in the range of triphenyl phosphines. Taking advantage of the generation of these electron‐poor MICs, we show their gold(I) complexes are potent catalysts for the synthesis of oxazolines, with complexes of the oxidized MIC ligands, without any additional additive, outperforming their neutral counterparts by almost a factor of ten. These results thus present the first examples of MIC ligands that are reversibly electronically tunable, and show the potential of the oxidized MIC ligands in types of catalysis where electron‐poor ligands are necessary. The potential of MICs for molecular electroactive materials is also shown.
An Unsaturated Four‐Coordinate Dimethyl Dimolybdenum Complex with a Molybdenum–Molybdenum Quadruple Bond
Authors: Curado Natalia , Carrasco Mario , Campos Jesús , Maya Celia , Rodríguez Amor , Ruiz Eliseo , Álvarez Santiago , Carmona Ernesto 
Published: November 2016

AbstractWe describe the synthesis and the molecular and electronic structures of the complex [Mo2Me2{μ‐HC(NDipp)2}2] (2; Dipp=2,6‐iPr2C6H3), which contains a dimetallic core with an Mo–Mo quadruple bond and features uncommon four‐coordinate geometry and has a fourteen‐electron count for each molybdenum atom. The coordination polyhedron approaches a square pyramid, with one of the molybdenum atoms nearly co‐planar with the basal square plane, in which the trans coordination position with respect to the Mo−Me bond is vacant. The other three sites are occupied by two trans nitrogen atoms of different amidinate ligands and the methyl group. The second Mo atom occupies the apex of the pyramid and forms an Mo–Mo bond of length 2.080(1) Å, consistent with a quadruple bond. Compound 2 reacts with tetrahydrofuran (THF) and trimethylphosphine to yield the mono‐adducts [Mo2Me(μ‐Me){μ‐HC(NDipp)2}2(L)] (3⋅THF and 3⋅PMe3, respectively) with one terminal and one bridging methyl group. In contrast, 4‐dimethylaminopyridine (dmap) forms the bis‐adduct [Mo2Me2{μ‐HC(NDipp)2}2(dmap)2] (4), with terminally coordinated methyl groups. Hydrogenolysis of complex 2 leads to the bis(hydride) [Mo2H2{μ‐HC(NDipp)2}2(thf)2] (5⋅THF) with elimination of CH4. Computational, kinetic, and mechanistic studies, which included the use of D2 and of complex 2 labelled with 13C (99 %) at the Mo–CH3 sites, supported the intermediacy of a methyl‐hydride reactive species. A computational DFT analysis of the terminal and bridging coordination of the methyl groups to the Mo≣Mo core is also reported.
ChemInform Abstract: Largest Perfluorometallate [Ti10F45]5‐ Oligomer and Polymeric ([Ti3F13]‐)∞ and ([TiF5]‐) ∞ Anions Prepared as [XeF5]+ Salts.
Authors: Mazej Zoran , Goreshnik Evgeny A. 
Published: November 2016

AbstractSingle crystals of XeF5TiF5 (XeF6·TiF4, (I)), [XeF5]5[Ti10F45] (XeF6·2TiF4, (II)), and [XeF5][Ti3F13] (XeF6·3TiF4, (III)) are grown from anhydrous HF solutions of the products of reactions between XeF2, TiF4 and UV‐irradiated F2 (FEP reaction vessel, 25 °C, 10—20 d; caution: beside the toxicity of anhydrous HF, XeF6 and all of its products are susceptible to moisture and react with H2O forming shock‐sensitve XeO3, a compound that detonates easily).
ChemInform Abstract: Structural and Optical Studies of KErP2O7 Diphosphate.
Authors: Chaker M. , Horchani‐Naifer K. , Ferid M. 
Published: November 2016

AbstractKErP2O7 is prepared by solid state reaction of a stoichiometric mixture of K2CO3, (NH4)2HPO4, and Er2O3 (Pt crucible, 650 °C, 48 h).
ChemInform Abstract: Multimetal‐Substituted Epsilon‐Iron Oxide ε‐Ga0.31Ti0.05Co0.05 Fe1.59O3 for Next‐Generation Magnetic Recording Tape in the Big‐Data Era.
Authors: Ohkoshi Shin‐ichi , et al.  
Published: November 2016

AbstractNanoparticles of the title compound with an average size of 18 nm are synthesized by a sol—gel method from an aqueous solution of Fe(NO3)3, Ga(NO3)3, Co(NO3)2, Ti(SO4)2, and NH3 (1075 °C, 4 h).
ChemInform Abstract: Hydrogen Bond‐Assisted Crystallization: Structure, Growth and Characterization of a New Mixed‐Anion Transition Metal Fluoride Na3NH4(TiF6) (SO4)·H2O.
Authors: Xu Dongdong , Zhang Fangfang , Sun Yanzhou , Yang Zhihua , Dong Xiaoyu , Pan Shilie 
Published: November 2016

AbstractSingle crystals of Na3NH4(TiF6) (SO4)·H2O are grown by hydrothermal reaction of a 3:1:1 molar mixture of Na2SO4, NaF, and (NH4)2TiF6 (autoclave, 210 °C, 4 d; cooling to 25 °C at a rate of 4 °C/h).
ChemInform Abstract: Lead Oxychloride Borates Obtained under Extreme Conditions.
Authors: Siidra Oleg I. , Kabbour Houria , Mentre Olivier , Nazarchuk Evgeny V. , Kegler Philip , Zinyakhina Diana O. , Colmont Marie , Depmeier Wulf 
Published: November 2016

AbstractCompounds (IV) and (V) are characterized by single crystal XRD and DFT calculations.
ChemInform Abstract: Synthesis and Crystal Structure of Anhydrous Na[MnO4].
Authors: Bauchert Joerg M. , Henning Harald , Schleid Thomas 
Published: November 2016

AbstractNeedle‐shaped, dark purple crystals of anhydrous sodium permanganate are prepared by evaporation of aqueous solutions of Na2SO4 and Ba(MnO4)2 after removal of the precipitate.
ChemInform Abstract: Synthesis, Crystal Structure and Magnetic Properties of the Two Polymorphs of Novel S = 1 Osmate; Li4MgOsO6.
Authors: Nguyen Phoung‐Hieu T. , Kemei Moureen C. , Tan Malinda S. , Derakhshan Shahab 
Published: November 2016

AbstractSingle phase monoclinic Li4MgOsO6 is prepared by solid state reaction of a stoichiometric mixture of Li5OsO6, Os, OsO2, and MgO (pressed pellet, Al2O3 crucible in evacuated silica tubes, 800 °C, 24 h; heating and cooling rates of 100 °C/h).