bluuebunny/crossref_metadata_2025_split huggingface dataset:
The atmospheric transport of iodine‐129 from Fukushima to British Columbia, Canada and its deposition and transport into groundwater
Authors: Herod Matt N. , Suchy Martin , Cornett R. Jack , Kieser W. E. , Clark Ian D. , Graham Gwyn 
Published: November 2015

AbstractThe Fukushima‐Daiichi nuclear accident (FDNA) released iodine‐129 (15.7 million year half‐life) and other fission product radionuclides into the environment in the spring and summer of 2011. 129I is recognized as a useful tracer for the short‐lived radiohazard 131I, which has a mobile geochemical behavior with potential to contaminate water resources. To trace 129I released by the FDNA reaching Canada, pre‐accident and post‐accident rain samples collected in Vancouver, on Saturna Island and from the National Atmospheric Deposition Program in Washington State were measured. Groundwater from the Abbotsford‐Sumas Aquifer was sampled to determine the fate of 129I that infiltrates below the root zone. Modeling of vadose zone transport was performed to constrain the travel time and retardation of 129I. The mean pre‐accident 129I concentration in rain was 31 × 106 atoms/L (n = 4). Immediately following the FDNA, 129I values increased to 211 × 106 atoms/L and quickly returned to near‐background levels. However, pulses of elevated 129I continued for several months. The increases in 129I concentrations from both Vancouver and Saturna Island were synchronized, and occurred directly after the initial release from the FDNA. The 129I in shallow (3H/3He age <1.4 years) Wassenaar et al. (2006) groundwater showed measurable variability through March 2013 with an average of 3.2 × 106 atoms/L (n = 32) that was coincident with modeled travel times for Fukushima 129I. The groundwater response and the modeling results suggest that 129I was partially attenuated in soil, which is consistent with its geochemical behavior; however, we conclude that the measured variability may be due to Fukushima 129I entering groundwater.
Reconstruction of missing daily streamflow data using dynamic regression models
Authors: Tencaliec Patricia , Favre Anne‐Catherine , Prieur Clémentine , Mathevet Thibault 
Published: November 2015

AbstractRiver discharge is one of the most important quantities in hydrology. It provides fundamental records for water resources management and climate change monitoring. Even very short data‐gaps in this information can cause extremely different analysis outputs. Therefore, reconstructing missing data of incomplete data sets is an important step regarding the performance of the environmental models, engineering, and research applications, thus it presents a great challenge. The objective of this paper is to introduce an effective technique for reconstructing missing daily discharge data when one has access to only daily streamflow data. The proposed procedure uses a combination of regression and autoregressive integrated moving average models (ARIMA) called dynamic regression model. This model uses the linear relationship between neighbor and correlated stations and then adjusts the residual term by fitting an ARIMA structure. Application of the model to eight daily streamflow data for the Durance river watershed showed that the model yields reliable estimates for the missing data in the time series. Simulation studies were also conducted to evaluate the performance of the procedure.
A Bayesian approach to improved calibration and prediction of groundwater models with structural error
Authors: Xu Tianfang , Valocchi Albert J. 
Published: November 2015

AbstractNumerical groundwater flow and solute transport models are usually subject to model structural error due to simplification and/or misrepresentation of the real system, which raises questions regarding the suitability of conventional least squares regression‐based (LSR) calibration. We present a new framework that explicitly describes the model structural error statistically in an inductive, data‐driven way. We adopt a fully Bayesian approach that integrates Gaussian process error models into the calibration, prediction, and uncertainty analysis of groundwater flow models. We test the usefulness of the fully Bayesian approach with a synthetic case study of the impact of pumping on surface‐ground water interaction. We illustrate through this example that the Bayesian parameter posterior distributions differ significantly from parameters estimated by conventional LSR, which does not account for model structural error. For the latter method, parameter compensation for model structural error leads to biased, overconfident prediction under changing pumping condition. In contrast, integrating Gaussian process error models significantly reduces predictive bias and leads to prediction intervals that are more consistent with validation data. Finally, we carry out a generalized LSR recalibration step to assimilate the Bayesian prediction while preserving mass conservation and other physical constraints, using a full error covariance matrix obtained from Bayesian results. It is found that the recalibrated model achieved lower predictive bias compared to the model calibrated using conventional LSR. The results highlight the importance of explicit treatment of model structural error especially in circumstances where subsequent decision‐making and risk analysis require accurate prediction and uncertainty quantification.
The Construction of 3‐Methyl‐4‐arylpiperidines via a trans‐ Perhydroindolic Acid‐Catalyzed Asymmetric Aza‐Diels–Alder Reaction
Authors: An Qianjin , Shen Jiefeng , Butt Nicholas , Liu Delong , Liu Yangang , Zhang Wanbin 
Published: November 2015

AbstractAn efficient trans‐perhydroindolic acid‐catalyzed asymmetric aza‐Diels–Alder reaction of cyclic 1‐azadienes and propanal was developed for the synthesis of chiral 3‐methyl‐4‐aryldehydropiperidine derivatives (up to 98% yield and 99% ee). Such scaffolds are often found in bioactive compounds and medicines. A gram‐scale reaction was carried out with a low catalyst loading to give the desired product in high yield and with excellent enantioselectivity. The resulting dehydropiperidine derivatives can be further transformed to chiral 3‐methyl‐4‐aryl‐substituted piperidines with high efficiency.magnified image
Water Interaction with Iron Oxides
Authors: Dementyev Petr , Dostert Karl‐Heinz , Ivars‐Barceló Francisco , O'Brien Casey P. , Mirabella Francesca , Schauermann Swetlana , Li Xiaoke , Paier Joachim , Sauer Joachim , Freund Hans‐Joachim 
Published: November 2015

AbstractWe present a mechanistic study on the interaction of water with a well‐defined model Fe3O4(111) surface that was investigated by a combination of direct calorimetric measurements of adsorption energies, infrared vibrational spectroscopy, and calculations bases on density functional theory (DFT). We show that the adsorption energy of water (101 kJ mol−1) is considerably higher than all previously reported values obtained by indirect desorption‐based methods. By employing 18O‐labeled water molecules and an Fe3O4 substrate, we proved that the generally accepted simple model of water dissociation to form two individual OH groups per water molecule is not correct. DFT calculations suggest formation of a dimer, which consists of one water molecule dissociated into two OH groups and another non‐dissociated water molecule creating a thermodynamically very stable dimer‐like complex.
The majority of minerals present in natural rubber are associated with the macrogel: An ICP‐MS and SEM/EDX investigation
Authors: Rolere Sébastien , Char Christine , Taulemesse Jean Marie , Bergeret Anne , Sainte‐Beuve Jérôme , Bonfils Frédéric 
Published: November 2015

ABSTRACTThe mineral composition of the insoluble (macrogel) and soluble fractions of two natural rubber (NR) samples made from the latex of two different clones (RRIM600 from Thailand and GT1 from Côte d'Ivoire) was determined using inductively coupled plasma mass spectrometry (ICP‐MS). The ICP‐MS results showed that mineral elements were concentrated in the macrogel. The major mineral elements found in macrogel were phosphorus, magnesium, potassium, and sulfur. Some mineral elements were mostly concentrated in micron‐sized mineral aggregates, visible at the surface of the samples using scanning electron microscopy coupled with an energy dispersive X‐ray microanalyzer (SEM/EDX). The nature of these mineral aggregates was found to be highly variable. Their inhomogeneous distribution in the macrogel indicates that these aggregates do not have a major influence on macrogel structure. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016, 133, 43062.
Deterioration of polyaramid and polybenzimidazole woven fabrics after ultraviolet irradiation
Authors: Houshyar Shadi , Padhye Rajiv , Nayak Rajkishore , Shanks Robert A. 
Published: November 2015

ABSTRACTIn this study the degradation of woven fabrics of meta‐aramid and the blend of para‐aramid and polybenzimidazole fibers when exposed to environmental conditions has been investigated under accelerated ageing conditions. Generally, these polymeric materials have been used for the outer layer of protective clothing, particularly for fire‐fighting. The performance of these fabrics plays an important role in preventing burn‐injuries to fire fighters. Frequent exposure of these materials to various environmental conditions (especially sunlight) can degrade the polymeric chain and affect their performance properties. Hence, the degradation of the fabrics has been studied in terms of loss of tensile and tear strength; reduction in abrasion resistance; and extension at break. It was observed that ultraviolet (UV) irradiation negatively impacted on the mechanical properties of both the polymeric materials significantly. This can be attributed to chemical changes in the polymeric chains due to the photo‐oxidation of the polymer. Scanning electron microscopy images revealed surface decomposition of the filaments due to UV irradiation. Exposure of polybenzimidazole resulted in rapid loss of mechanical and chemical properties in comparison with meta‐aramid. However, decomposition and degradation of polybenzidimazole was not statistically significant. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016, 133, 43073.
Outer membrane vesicles as platform vaccine technology
Authors: van der Pol Leo , Stork Michiel , van der Ley Peter 
Published: November 2015

AbstractOuter membrane vesicles (OMVs) are released spontaneously during growth by many Gram‐negative bacteria. They present a range of surface antigens in a native conformation and have natural properties like immunogenicity, self‐adjuvation and uptake by immune cells which make them attractive for application as vaccines against pathogenic bacteria. In particular with Neisseria meningitidis, they have been investigated extensively and an OMV‐containing meningococcal vaccine has recently been approved by regulatory agencies. Genetic engineering of the OMV‐producing bacteria can be used to improve and expand their usefulness as vaccines. Recent work on meningitis B vaccines shows that OMVs can be modified, such as for lipopolysaccharide reactogenicity, to yield an OMV product that is safe and effective. The overexpression of crucial antigens or simultaneous expression of multiple antigenic variants as well as the expression of heterologous antigens enable expansion of their range of applications. In addition, modifications may increase the yield of OMV production and can be combined with specific production processes to obtain high amounts of well‐defined, stable and uniform OMV particle vaccine products. Further improvement can facilitate the development of OMVs as platform vaccine product for multiple applications.
Second‐Order Nonlinear Optical Properties of a Dithienylethene–Indolinooxazolidine Hybrid: A Joint Experimental and Theoretical Investigation
Authors: Bondu Flavie , Quertinmont Jean , Rodriguez Vincent , Pozzo Jean‐Luc , Plaquet Aurélie , Champagne Benoît , Castet Frédéric 
Published: November 2015

AbstractThe nonlinear optical (NLO) properties of a double photochrome molecular switch are reported for the first time by considering the four trans forms of a dithienylethene–indolinooxazolidine hybrid. The four forms are characterized by means of hyper‐Rayleigh scattering (HRS) experiments and quantum chemical calculations. Experimental measurements provide evidence that the pH‐ and light‐triggered transformations between the different forms of the hybrid are accompanied by large variations of the first hyperpolarizability, which makes this compound an effective multistate NLO switch. Quantum chemical calculations conducted at the time‐dependent Hartree–Fock and time‐dependent DFT levels agree with the experimental data and allow a complete rationalization of the NLO responses of the different forms. The HRS signal of the forms with an open indolinooxazolidine moiety are more than one order of magnitude larger than that measured for the other forms, whereas the open/closed status of the dithienylethene subunit barely influences the dynamic NLO properties. However, extrapolation of the NLO responses to the static limit leads to univocally distinguishable intrinsic responses for three of the various forms. This hybrid system thus acts as a highly efficient multistate NLO switch for eventual exploitation in optical memory systems with multiple storage and nondestructive readout capacity.
Synthesis and Characterisation of Fluorescent Carbon Nanodots Produced in Ionic Liquids by Laser Ablation
Authors: Castro Hemerson P. S. , Souza Virgínia S. , Scholten Jackson D. , Dias Janine H. , Fernandes Jesum A. , Rodembusch Fabiano S. , dos Reis Roberto , Dupont Jairton , Teixeira Sérgio R. , Correia Ricardo R. B. 
Published: November 2015

AbstractCarbon nanodots (C‐dots) with an average size of 1.5 and 3.0 nm were produced by laser ablation in different imidazolium ionic liquids (ILs), namely, 1‐n‐butyl‐3‐methylimidazolium tetrafluoroborate (BMI.BF4), 1‐n‐butyl‐3‐methylimidazolium bis(trifluoromethanesulfonyl)imide (BMI.NTf2) and 1‐n‐octyl‐3‐methylimidazolium bis(trifluoromethanesulfonyl)imide (OMI.NTf2). The mean size of the nanoparticles is influenced by the imidazolium alkyl side chain but not by the nature of the anion. However, by varying the anion (BF4 vs. NTf2) it was possible to detect a significant modification of the fluorescence properties. The C‐dots are much probably stabilised by an electrostatic layer of the IL and this interaction has played an important role with regard to the formation, stabilisation and photoluminescence properties of the nanodots. A tuneable broadband fluorescence emission from the colloidal suspension was observed under ultraviolet/visible excitation with fluorescence lifetimes fitted by a multi‐exponential decay with average values around 7 ns.
ChemInform Abstract: Sr14Sn3As12 and Eu14Sn3As12: Enantiomorph‐Like Zintl Compounds.
Authors: Liu Xiao‐Cun , Pan Ming‐Yan , Xia Sheng‐Qing , Tao Xu‐Tang 
Published: November 2015

AbstractSr14Sn3As12 and Eu14Sn3As12 are prepared by melting of the elements with excess tin as a flux (Sr(Eu):Fe:Sn:As = 8:3:20:5; alumina crucible in evacuated silica tubes, 1000 °C, 12 h).
ChemInform Abstract: Synthesis and Crystal Structures of BaLaSi2 with cis—trans Si Chains and Ba5LaSi6 with Pentagonal Si Rings.
Authors: Hashimoto Takayuki , Yamane Hisanori , Yamada Takahiro , Sekiguchi Takashi 
Published: November 2015

AbstractPrismatic single crystals of BaLaSi2 (I) and Ba5LaSi6 (II) are prepared by melting and sintering the elements in the molar ratios of Ba:La:Si:Na (flux) = 4:1:2:14.4 and Ba:La:Si = 1:1:2, resp.
ChemInform Abstract: Ca3[BN2]I3: The First Halide‐Rich Alkaline Earth Nitridoborate with Isolated [BN2]3‐ Units.
Authors: Ezgi Toros Turna , Yahyaoglu Muejde , Aydemir Umut , Drathen Christina , Akselrud Lev , Prots Yurii , Hoehn Peter , Somer Mehmet 
Published: November 2015

AbstractThe title compound is prepared from a mixture of Ca3[BN2]2 and CaI2 in a molar 1:4 ratio (Nb tube, 1223 K, 24 h).
ChemInform Abstract: Nontypical Luminescence Properties and Structural Relation of Ba3P5N10X:Eu2+ (X: Cl, I): Nitridophosphate Halides with Zeolite‐Like Structure.
Authors: Marchuk Alexey , Wendl Sebastian , Imamovic Nedzada , Tambornino Frank , Wiechert Detlef , Schmidt Peter J. , Schnick Wolfgang 
Published: November 2015

AbstractBa3P5N10X (X: Cl, I) are prepared by hot press‐sintering of stoichiometric mixtures of Ba(N3)2, P3N5, and BaX2 (h‐BN crucible in multianvil press, 1—5 GPa, 1000 °C, 2 h).
ChemInform Abstract: Structure and Electrical Properties of Tetragonal Tungsten Bronze Ba2CeFeNb4O15.
Authors: Ma Hongqiang , Lin Kun , Liu Laijun , Yang Baoling , Rong Yangchun , Chen Jun , Deng Jinxia , Kawaguchi Shogo , Kato Kenichi , Xing Xianran 
Published: November 2015

AbstractPolycrystalline BaCeFeNb4O15 (I) is prepared by calcining a stoichiometric mixture of BaCO3, Fe2O3, Nb2O5, and CeO2 (1.
ChemInform Abstract: Designing Photocatalysts for Hydrogen Evolution: Are Complex Preparation Strategies Necessary to Produce Active Catalysts?
Authors: Grewe Tobias , Tueysuez Harun 
Published: November 2015

AbstractAs a proof of a preparative concept, an amorphous nanostructured TaOx(OH)y composite photocatalyst is prepared by rapid injection of Ta(O‐Et)5 into a photoreactor filled with a H2O/MeOH mixture.
ChemInform Abstract: Synthesis, Crystal Structure and Magnetism of Eu3Sc2O5Fe2As2.
Authors: Hummel Franziska , Tegel Marcus , Gerke Birgit , Poettgen Rainer , Johrendt Dirk 
Published: November 2015

AbstractThe title compound is synthesized from a stoichiometric mixture of Eu, Sc, FeO, and As2O3 (alumina crucible, 1173 K for 20 h and sintering at 1373 K for 120 h).
ChemInform Abstract: Hydrazine‐Hydrothermal Synthesis and Characterization of the Two New Quaternary Thioantimonates(III) BaAgSbS3 and BaAgSbS3·H2O.
Authors: Liu Chang , Shen Yaying , Hou Peipei , Zhi Mingjia , Zhou Chunmei , Chai Wenxiang , Cheng Jian‐Wen , Liu Yi 
Published: November 2015

AbstractBaAgSbS3 (I) and BaAgSbS3·H2O (II) are prepared in 38% and ≈50% yield, resp., by a hydrazine‐hydrothermal reaction using Ba(OH)2, Ag, Sb2S3, and S in the molar ratios of 1:0.5:0.2:2.5 for (I) and 1:1:0.5:2 for (II) using a fixed quantity (4 mL) of N2H4·H2O (autoclave, 160 °C, 7 d).
ChemInform Abstract: Synthesis, Crystal Structure, and Bonding Analysis of the Hypoelectronic Cubic Phase Ca5Pd6Ge6.
Authors: Doverbratt Isa , Ponou Simeon , Wang Fei , Lidin Sven 
Published: November 2015

AbstractCa5Pd6Ge6 is obtained during a systematic investigation of the Ca—Pd—Ge ternary phase diagram.
ChemInform Abstract: Palladium‐Catalyzed Asymmetric Intermolecular Mizoroki—Heck Reaction for Construction of a Chiral Quaternary Carbon Center.
Authors: Zhang Qing‐Song , Wan Shi‐Li , Chen Di , Ding Chang‐Hua , Hou Xue‐Long 
Published: November 2015

AbstractA variety of 2,2‐disubstituted 2,5‐dihydrofurans (III) are synthesized in high yields with excellent enantioselectivity via a Pd‐catalyzed asymmetric Mizoroki—Heck reaction.
ChemInform Abstract: Synthesis of Diverse β‐Quaternary Ketones via Palladium‐Catalyzed Asymmetric Conjugate Addition of Arylboronic Acids to Cyclic Enones.
Authors: Holder Jeffrey C. , Goodman Emmett D. , Kikushima Kotaro , Gatti Michele , Marziale Alexander N. , Stoltz Brian M. 
Published: November 2015

AbstractOptimized conditions allow the synthesis of a wide range of β‐arylated cyclic ketones with high enantioselectivity.
ChemInform Abstract: Gold(I)‐Catalyzed Enantioselective [3 + 2] and [3 + 3] Cycloaddition Reactions of Propargyl Acetals/Ketals.
Authors: Navarro Cristina , Shapiro Nathan D. , Bernasconi Maurizio , Horibe Takahiro , Toste F. Dean 
Published: November 2015

AbstractA stepwise migration/fragmentation of acetals or ketals gives gold‐carbenoid intermediates which undergo asymmetric [3 + 2] cycloaddition with aldehydes to form 2,5‐dihydrofurans.
ChemInform Abstract: Synthesis of Tetrahydro‐1,2‐oxazines and Pyrrolidines via Cycloadditions of Donor—Acceptor Cyclobutanes and Nitrosoarenes.
Authors: Vemula Naresh , Pagenkopf Brian L. 
Published: November 2015

AbstractThe electronic nature of the nitrosoarene and judicious selection of the Lewis acid catalyst have a profound effect on the regioselectivity of the cycloaddition reaction.
ChemInform Abstract: Reductive Cleavage of Inert Aryl C—O Bonds to Produce Arenes.
Authors: Xu Huanjun , Yu Bo , Zhang Hongye , Zhao Yanfei , Yang Zhenzhen , Xu Jilei , Han Buxing , Liu Zhimin 
Published: November 2015

AbstractReductive cleavage of the aryl C—O bonds in various phenolic compounds (I) and (III) as well as aryl ethers (IV), (V), and (VI) is achieved using LiAlH4 combined with KOtBu to afford the corresponding arenes (II).
ChemInform Abstract: mCPBA‐Mediated Metal‐Free Intramolecular Aminohydroxylation and Dioxygenation of Unfunctionalized Olefins.
Authors: Liu Gong‐Qing , Li Lin , Duan Lili , Li Yue‐Ming 
Published: November 2015

AbstractAminohydroxylation product (IVb) can be carried out at gram‐scale and the hydroxyl group can be further converted to a variety of different functional groups via conventional group transformation reactions such as azidation, bromination, acetylation, carboxylation and Swern oxidation.
ChemInform Abstract: Tailoring Flavins for Visible Light Photocatalysis: Organocatalytic [2 + 2] Cycloadditions Mediated by a Flavin Derivative and Visible Light.
Authors: Mojr Viktor , Svobodova Eva , Strakova Karolina , Nevesely Tomas , Chudoba Josef , Dvorakova Hana , Cibulka Radek 
Published: November 2015

AbstractAn alloxazine derivative allows the efficient cyclobutane ring formation via intramolecular [2 + 2] cycloaddition of both electron‐rich styrene dienes and electron‐poor bis(arylenones).
ChemInform Abstract: Acid Chloride Synthesis by the Palladium‐Catalyzed Chlorocarbonylation of Aryl Bromides.
Authors: Quesnel Jeffrey S. , Kayser Laure V. , Fabrikant Alexander , Arndtsen Bruce A. 
Published: November 2015

AbstractPd‐catalyzed carbonylation of aryl bromides (I) in the presence of phosphonium chloride provides an efficient access to benzoic chlorides, which can be easily transformed into corresponding esters (IV) or hydrazides (V).
ChemInform Abstract: Stereoselective Synthesis of Chiral β‐Fluoro α‐Amino Acids via Pd(II)‐Catalyzed Fluorination of Unactivated Methylene C(sp3)—H Bonds: Scope and Mechanistic Studies.
Authors: Zhang Qi , Yin Xue‐Song , Chen Kai , Zhang Shuo‐Qing , Shi Bing‐Feng 
Published: November 2015

AbstractThe first examples for Pd(II)‐catalyzed direct fluorination of unactivated methylene C(sp3)—H bonds by an inner‐sphere mechanism are presented.
ChemInform Abstract: H‐Phosphonate‐Mediated Sulfonylation of Heteroaromatic N‐Oxides: A Mild and Metal‐Free One‐Pot Synthesis of 2‐Sulfonyl Quinolines/Pyridines.
Authors: Chen Xiao‐Lan , et al.  
Published: November 2015

AbstractStudies concerning the mechanism indicate that electrophilic sulfonyl chlorides (II) are transformed into nucleophilic sulfonylanions in the presence of dialkyl H‐phosphonates.
ChemInform Abstract: Hydroamination of Terminal Alkynes with Secondary Amines Catalyzed by Copper: Regioselective Access to Amines.
Authors: Bahri Janet , Blieck Remi , Jamoussi Bassem , Taillefer Marc , Monnier Florian 
Published: November 2015

AbstractA series of tertiary amines (III) and (V) is readily prepared by a copper‐catalyzed solvent‐free hydroamination of alkynes (I) with secondary amines (II) and (IV) followed by reduction of intermediate (E)‐enamines.
ChemInform Abstract: Pd‐Catalyzed C—N Coupling of Vinylbromides and Sulfonimidamides: A Facile Synthesis of N′‐Vinylsulfonimidamides.
Authors: Nandi Ganesh C. , Kota Sudhakar R. , Wakchaure Prasad B. , Chinthakindi Praveen K. , Govender Thavendran , Kruger Hendrick G. , Naicker Tricia , Arvidsson Per I. 
Published: November 2015

AbstractThe reaction proceeds under retention of the stereochemistry of the vinyl bromide.
ChemInform Abstract: A Nucleophilic Strategy for Enantioselective Intermolecular α‐Amination: Access to Enantioenriched α‐Arylamino Ketones.
Authors: Miles Dillon H. , Guasch Joan , Toste F. Dean 
Published: November 2015

AbstractA novel strategy for the enantioselective synthesis of α‐arylamino hydrazones, which can be hydrolyzed to the corresponding ketones, is described.