bluuebunny/crossref_metadata_2025_split huggingface dataset:
On the Origin of Altered Diastereomeric Ratios for Anionic versus Neutral Reaction Conditions in the Oxy‐Cope/Ene Reaction: An Interplay of Experiment and Computational Modeling
Authors: Hooper James , Sauer Effiette L. O. , Arns Steve , Woo Tom K. , Barriault Louis 
Published: October 2010

AbstractWe report herein a detailed investigation into the reaction mechanism for a sequential oxy‐Cope/ene reaction under anionic conditions. With DFT calculations and ab initio molecular dynamics simulations, the observed diastereoselectivity is shown to be the result of an isomerization of the enolate olefin, which would evidently not occur under neutral conditions. The potential energy surface was thoroughly mapped out for the reaction pathways and the proposed mechanism confirmed the different product distributions observed under neutral and anionic oxy‐Cope conditions. In addition, other possible pathways are shown to be higher in energy and experimental evidence is given that supports the olefin‐isomerization pathway.
Tetra‐ to Dodecanuclear Oxomolybdate Complexes with Functionalized Bisphosphonate Ligands: Activity in Killing Tumor Cells
Authors: Compain Jean‐Daniel , Mialane Pierre , Marrot Jérôme , Sécheresse Francis , Zhu Wei , Oldfield Eric , Dolbecq Anne 
Published: October 2010

AbstractWe report the synthesis and characterization of five novel Mo‐containing polyoxometalate (POM) bisphosphonate complexes with nuclearities ranging from 4 to 12 and with fully reduced, fully oxidized, or mixed‐valent (MoV, MoVI) molybdenum, in which the bisphosphonates bind to the POM cluster through their two phosphonate groups and a deprotonated 1‐OH group. The compounds were synthesized in water by treating [MoV2O4(H2O)6]2+ or [MoVIO4]2− with H2O3PC(C3H6NH2)OPO3H2 (alendronic acid) or its aminophenol derivative, and were characterized by single‐crystal X‐ray diffraction and 31P NMR spectroscopy. (NH4)6[(MoV2O4)(MoVI2O6)2‐ (O3PC(C3H6NH3)OPO3)2]⋅12 H2O (1) is an insoluble mixed‐valent species. [(C2H5)2NH2]4[MoV4O8(O3PC(C3H6NH3)OPO3)2]⋅6 H2O (2) and [(C2H5)2NH2]6[MoV4O8(O3PC(C10H14NO)OPO3)2]⋅18 H2O (4) contain similar tetranuclear reduced frameworks. Li8[(MoV2O4(H2O))4(O3PC(C3H6NH3)OPO3)4]⋅45 H2O (3) and Na2Rb6[(MoVI3O8)4(O3PC(C3H6NH3)OPO3)4]⋅26H2O (5) are alkali metal salts of fully reduced octanuclear and fully oxidized dodecanuclear POMs, respectively. The activities of 2–5 (which are water‐soluble) against three human tumor cell lines were investigated in vitro. Although 2–4 have weak but measurable activity, 5 has IC50 values of about 10 μM, which is about four times the activity of the parent alendronate molecule on a per‐alendronate basis, which opens up the possibility of developing novel drug leads based on Mo bisphosphonate clusters.
[Ln(binolam)3]⋅(OTf)3, a New Class of Propeller‐Shaped Lanthanide(III) Salt Complexes as Enantioselective Catalysts: Structure, Dynamics and Mechanistic Insight
Authors: Di Bari Lorenzo , Di Pietro Sebastiano , Pescitelli Gennaro , Tur Fernando , Mansilla Javier , Saá José M. 
Published: October 2010

AbstractThe ligand 3,3'‐bis(diethylaminomethyl)‐1,1'‐bi‐2‐naphthol (binolam) contains an arrayed Brønsted acid–Brønsted base (BABB) system, which is responsible for the original shape of its lanthanide compounds. The solution structure of Pr, Nd and Yb compounds is solved by means of paramagnetic NMR spectroscopy and it is demonstrated that they are substantially isostructural, but with a completely new fold compared to the apparently similar heterobimetallic systems based on 1,1'‐bis(2‐naphthol) (binol) and alkali cations. The aromatic nuclei lie in a region equatorial with respect to the C3 symmetry axis, whereas the alkylamine chain stretches almost parallel to C3, above (and below) Ln3+. This is also found in the crystal structure of the binolamo–scandium complex. A detailed study of the proton‐exchange processes within the network of BABBs present in the complex is reported, which provides insight into the mechanism of the enantioselective Henry reaction promoted by these systems.
Thallium Distribution in Sediments from the Pearl River Basin, China
Authors: Liu Juan , Wang Jin , Chen Yongheng , Qi Jianying , Lippold Holger , Wang Chunlin 
Published: October 2010

AbstractThallium (Tl) is a rare element of high toxicity. Sediments sampled in three representative locations near industries utilizing Tl‐containing raw materials from the Pearl River Basin, China were analyzed for their total Tl contents and the Tl contents in four sequentially extracted fractions (i.e., weak acid exchangeable, reducible, oxidizable, and residual fraction). The results reveal that the total Tl contents (1.25–19.1 µg/g) in the studied sediments were slightly high to quite high compared with those in the Chinese background sediments. This indicates the apparent Tl contamination of the investigated sediments. However, with respect to the chemical fractions, Tl is mainly associated with the residual fraction (>60%) of the sediments, especially of those from the mining area of Tl‐bearing pyrite minerals, indicating the relatively low mobility, and low bioavailability of Tl in these sediments. This obviously contrasts with the previous findings that Tl is mainly entrapped in the first three labile fractions of the contaminated samples. Possible reasons were given for the dominating association of Tl with the residual fraction (>95%) of the mining area sediments. The significant role of certain K‐containing silicates or minerals of these sediments on retaining Tl in the residual fraction, discovered by this study, provides a special field of research opportunity for the Tl‐containing wastewater treatment.
Double Click Reaction for the Acquisition of a Highly Potent and Selective mPTPB Inhibitor
Authors: He Rongjun , Yu Zhihong , He Yantao , Zeng Li‐Fan , Xu Jie , Wu Li , Gunawan Andrea M. , Wang Lina , Jiang Zhong‐Xing , Zhang Zhong‐Yin 
Published: October 2010

AbstractTuberculosis (TB), which is caused by Mycobacterium tuberculosis (Mtb), is a major worldwide threat to public health. Mycobacterium protein tyrosine phosphatase B (mPTPB) is a virulent phosphatase secreted by Mtb, which is essential for the survival and persistence of the bacterium in the host. Consequently, small‐molecule inhibitors of mPTPB are expected to serve as anti‐TB agents with a novel mode of action. Herein, we report the discovery of highly potent and selective mPTPB inhibitors using a novel, double Click chemistry strategy. The most potent mPTPB inhibitor from this approach possesses a Ki value of 160 nM and a >25‐fold selectivity for mPTPB over 19 other protein tyrosine phosphatases (PTBs). Molecular docking study of the enzyme–inhibitor complex provides a rationale for the high potency and selectivity of the lead compound and reveals an unusual binding mode, which may guide further optimization effort.
Virtual photons in magnetic resonance
Authors: Engelke Frank 
Published: October 2010

AbstractMagnetic resonance often relies on a semi‐classical picture in which the spin particles are submitted to quantum theory and the electromagnetic field is treated as a classical field. Although in many applications there are very good reasons to work within this theoretical framework, it appears worthwhile either for educational purposes, or for studies in magnetic resonance with microscopically small samples or very weak rf fields as well as for other applications that may seem exotic today, to ask how to gain a unified view when comparing the concepts and methods of quantum electrodynamics (QED) with those of classical electrodynamics commonly used in magnetic resonance. The present article attempts to develop such a unified view for electromagnetic interactions in magnetic resonance by focusing on the concept of virtual photon exchange based on the Feynman propagator technique and by exploring the cross links between basic aspects of “semi‐classical magnetic resonance” and the same basic aspects of magnetic resonance as seen through the frame of QED. © 2010 Wiley Periodicals, Inc. Concepts Magn Reson Part A 36A: 266–339, 2010.
Tunable Electronic Properties of a Proton‐ResponsiveN,N‐Dimethylaminoazobenzene Fullerene (C60) Dyad
Authors: Kumar K. Senthil , Patnaik Archita 
Published: October 2010

AbstractA basicN,N‐dimethylaminoazobenzene–fullerene (C60) dyad molecular skeleton is modelled and synthesized. In spite of the myriad use of azobenzene as a photo‐ and electrochromic moiety, the idea presented herein is to adopt a conceptually different path by using it as a bridge in a donor–bridge–acceptor single‐molecular skeleton, connecting the electron acceptorN‐methylfulleropyrrolidine with an electron donorN,N‐dimethylaniline. Addition of trifluoroacetic acid (TFA) results in a drastic colour change of the dyad from yellow to pink in dichloromethane (DCM). The structure of the protonated species are established from electronic spectroscopy and time‐dependent density functional theory (TD‐DFT) calculations. UV/Vis spectroscopic investigations reveal the disappearance of the 409 nm1(π→π*) transition with appearance of new features at 520 and 540 nm, attributed to protonated β and α nitrogens, respectively, along with a finite weight of the C60pyrrolidinic nitrogen. Calculations reveal intermixing of n(NN)→π*(NN)and charge transfer (CT) transitions in the neutral dyad, whereas, the n(NN)→π*(NN)transition in the protonated dyad is buried under the dominant1(π →π*) feature and is red‐shifted upon Gaussian deconvolution. The experimental binding constants involved in the protonation ofN,N‐dimethylanilineazobenzene and the dyad imply an almost equal probability of existence of both α‐ and β‐protonated forms. Larger binding constants for the protonated dyads imply more stable dyad complexes than for the donor counterparts. One of the most significant findings upon protonation resulted in frontier molecular orbital (FMO) switching with the dyad LUMO located on the donor part, evidenced from electrochemical investigations. The appearance of a new peak, prior to the first reduction potential ofN‐methylfulleropyrrolidine, clearly indicates location of the first incoming electron on the donor‐centred LUMO of the dyad, corroborated by unrestricted DFT calculations performed on the monoanions of the protonated dyad. The protonation of the basic azo nitrogens thus enables a rational control over the energetics and location of the FMOs, indispensable for electron transport across molecular junctions in realizing futuristic current switching devices.
Modulating the Photochemistry of Bipyridylic Compounds by Symmetric Substitutions
Authors: Ortiz‐Sánchez Juan M. , Gelabert Ricard , Moreno Miquel , Lluch José M. 
Published: October 2010

AbstractA quantum electronic study of the effect of substituents on (2,2′‐bipyridyl)‐3,3′‐diol and (2,2′‐bipyridyl)‐3,3′‐diamine is presented. A large difference in the photochemical behavior between the original and the substituted selected systems is expected. For the sake of simplicity, the study is restricted to the symmetrically bi‐substituted compounds: fluorine, the more electronegative atom and thus a strong σ‐acceptor but also a weak π‐donor group, and NO2, a strong π‐acceptor substituent. Among the large set of compounds studied, two receive special attention: 5,5′‐dinitro‐(2,2′‐bipyridyl)‐3,3′‐diamine and 6,6′‐difluoro‐(2,2′‐bipyridyl)‐3,3′‐diol. While in the former case the nitro substitution transforms (2,2′‐bipyridyl)‐3,3′‐diamine, previously suggested to behave as a photomemory material, into a simple fluorescent species, the latter substitution turns (2,2′‐bipyridyl)‐3,3′‐diol into a fresh new candidate for a photomemory device.
Dyslexia in regular orthographies: manifestation and causation
Authors: Wimmer Heinz , Schurz Matthias 
Published: October 2010

AbstractThis article summarizes our research on the manifestation of dyslexia in German and on cognitive deficits, which may account for the severe reading speed deficit and the poor orthographic spelling performance that characterize dyslexia in regular orthographies. An only limited causal role of phonological deficits (phonological awareness, phonological STM, and rapid naming) for the emergence of reading fluency and spelling deficits is inferred from two large longitudinal studies with assessments of phonology before learning to read. A review of our cross‐sectional studies provides no support for several cognitive deficits (visual–attention deficit, magnocellular dysfunction, skill automatization deficit, and visual–sequential memory deficit), which were proposed as alternatives to the phonological deficit account. Finally, a revised version of the phonological deficit account in terms of a dysfunction in orthographic–phonological connectivity is proposed. Copyright © 2010 John Wiley & Sons, Ltd.
Children's eating attitudes test: Validation in a sample of Spanish schoolchildren
Authors: Rojo‐Moreno Luis , García‐Miralles Isabel , Plumed Javier , Barberá María , Morales María M. , Ruiz Elías , Livianos Lorenzo 
Published: October 2010

AbstractObjective:To validate the Spanish version of the Children's Eating Attitudes Test (ChEAT).Method:The factor structure and other psychometric characteristics of the questionnaire were examined using the answers of 38,554 schoolchildren. Diagnostic efficiency was based on a standardized clinical interview of 968 schoolchildren who had previously completed the questionnaire.Results:Five factors (“preoccupation with thinness,” “dieting,” “social pressure to eat,” “purging,” and “preoccupation with food and oral control”) explained 46% of the variance. Cronbach's α was .858 for the total scale. The area under the receiver operating characteristic curve was .851. Sensitivity (SE) was 27% and specificity (SP) 96% for a cut‐off of 20. A more appropriate cut‐off was 15, where SE and SP were 62% and 90% respectively, and the positive and negative predictive values 27 and 98%.Discussion:The ChEAT psychometric characteristics are adequate. The questionnaire is valid. A cut‐off point of 15 is recommended for adolescents. © 2010 by Wiley Periodicals, Inc. (Int J Eat Disord 2011)
Haptograph representation of real‐world haptic information by wideband force control
Authors: Katsura Seiichiro , Irie Kouhei , Ohishi Kiyoshi 
Published: October 2010

AbstractArtificial acquisition and reproduction of human sensations are basic technologies in communication engineering. For example, auditory information is obtained by a microphone, and a speaker reproduces it by artificial means. Furthermore, a video camera and a television make it possible to transmit visual sensation by broadcasting. On the other hand, since tactile or haptic information is subject to Newton's “law of action and reaction” in the real world, a device that acquires, transmits, and reproduces information has not been established. From this perspective, real‐world haptics is the key technology for future haptic communication engineering. This paper proposes a novel acquisition method for haptic information called a “haptograph”. The haptograph visualizes the haptic information like a photograph. The proposed haptograph is applied to haptic recognition of the contact environment. A linear motor contacts the surface of the environment and its reaction force is used to make a haptograph. A robust contact motion and sensor‐less sensing of the reaction force are attained by using a disturbance observer. As a result, an encyclopedia of the contact environment is obtained. Since temporal and spatial analyses are conducted to represent haptic information as the haptograph, intuitive recognition and evaluation are possible. © 2010 Wiley Periodicals, Inc. Electron Comm Jpn, 93(11): 28–37, 2010; Published online in Wiley Online Library (wileyonlinelibrary.com). DOI 10.1002/ecj.10235
Model of transient response of semiconductor gas sensors
Authors: Fujimoto Akira , Kuwahara Takashi 
Published: October 2010

AbstractA model of the transient response of a semiconductor gas sensor under modulation heating has been successfully constructed. The model consists of the heat conduction process from the heater to the sensor surface, the reaction process on the sensor surface, and the diffusion process near the sensor surface which provides a supply of flammable gas. The calculated sensor response agreed well with experimental results obtained with a pulsed power supply to the heater. Because we can predict the sensor transient response, the model will be useful in distinguishing kinds of gases and odors by using the transient response of semiconductor gas sensors. © 2010 Wiley Periodicals, Inc. Electron Comm Jpn, 93(11): 20–27, 2010; Published online in Wiley Online Library (wileyonlinelibrary.com). DOI 10.1002/ecj.10318
Synthesis of a New Family of Heteronuclear Thiolate Iron Complexes that Contain Isocyanide Ligands
Authors: Chen Pingping , Peng Ying , Jia Chunmei , Qu Jingping 
Published: October 2010

AbstractTreatment of complex [Cp*Fe(μ‐SEt)3FeCp*] (1; Cp* = pentamethylcyclopentadienyl) with isocyanides CNR affords the mononuclear complexes [Cp*FeSEt(CNR)2] (2a, R = tBu; 2b, R = Ph; 2c, R = Cy; 2d, R = Bn) in moderate yield. The heterobinuclear complexes [Cp*FeCNR(μ‐CNR)(μ‐SEt)PdCl(PPh3)][PF6] (3a, R = tBu; 3b, R = Ph; 3c, R = Cy; 3d, R = Bn), [Cp*Fe(CNtBu)2(μ‐SEt)NiCl(PPh3)][PF6] (4), and heterotrinuclear complexes [{Cp*Fe(CNtBu)2(μ‐SEt)}2M][PF6] (5, M = Au; 6, M = Ag; 7, M = Cu) have been prepared by the reaction of 2 with complexes [PdCl2(PPh3)2], [NiCl2(PPh3)2], and [(Ph3P)M][X] (X = PF6 or OTf, OTf = OSO2CF3), respectively. These complexes have been spectroscopically and crystallographically characterized.
Synthesis of Limonoid Natural Products
Authors: Heasley Brian 
Published: October 2010

AbstractLimonoid natural products are a large family of oxygenated terpenoid compounds that are best known as secondary metabolites found in citrus fruit. The diverse array of significant bioactivities associated with limonoids has stimulated targeted synthetic investigations that are often confounded by complex three‐dimensional landscapes and dense functionalization within a compact molecular framework. This Microreview aims to delineate the various structural subcategories of the limonoid aglycon class as well as provide an overview of synthetic efforts invested toward the laboratory preparation of these fascinating molecules.
Simultaneous removal of metal ions and methyl orange by combined selective adsorption and photocatalysis
Authors: Zhao Xiaolei , Li Qiang , Zhang Xin , Su Haijia , Lan Kai , Chen Anzan 
Published: October 2010

AbstractThe technology of the selective biosorption and photocatalysis were coupled to synthesize a double functional Chitosan‐TiO2 adsorbent (CTA). CTA can not only degrade organic pollutants but also adsorb metal ions simultaneously. It was interesting that the photocatalysis of CTA for methyl orange (MO) was promoted when MO was coexisted with metal ions. In the presence of Ni2+, the degradation ratio of MO gradually increased from 78.9 to 94.2% with the increasing of Ni2+ concentration from 50 to 150 mg L−1; furthermore with the presence of Ag+, the degradation ratio for MO increased from 65.9 to 79.3%. At the same time the existence of MO had no obvious effect on the adsorption ability for metal ions. CTA can be reused more than 10 batches without losing its adsorption and degradation ability. XPS showed the binding energy of Ni2+ increased with Ni2+ initial concentration growing in a particular range. Higher binding energy of Ni will result in stronger OH• formation, so it has a positive influence on the photocatalysis of CTA. Scanning electron microscope (SEM) revealed that silver nanoparticles were found on the surface of CTA and in the solution of MO and Ag+, and the silver nanoparticles had promoter action on the degradation for MO. The results showed that the technology of biosorption and photocatalysis were synergistic when they were applied to the system of binary pollutants containing metal ions and MO. © 2010 American Institute of Chemical Engineers Environ Prog, 2010
Time‐varying market price of risk in the crude oil futures market
Authors: Bhar Ramaprasad , Lee Damien 
Published: October 2010

AbstractIn this study, a three‐factor model of crude oil prices is estimated, which incorporates a time‐varying market price of risk. The model is able to accurately capture the term structure of futures prices with evidence suggesting that risk premiums in the crude oil market are time‐varying. Using the cross‐section of futures prices, we estimate a time‐series of the market price of risk in the crude oil market implied by the model. We find that the risk premiums in the crude oil market are driven by the same risk factors as equity and bond markets. © 2010 Wiley Periodicals, Inc. Jrl Fut Mark 31:779–807, 2011
Oral contraceptives, menopausal hormone therapy use and risk of B‐cell non‐Hodgkin lymphoma in the California Teachers Study
Authors: Lu Yani , Wang Sophia S. , Sullivan‐Halley Jane , Chang Ellen T. , Clarke Christina A. , Henderson Katherine D. , Ma Huiyan , Duan Lei , Lacey James V. , Deapen Dennis , Bernstein Leslie 
Published: October 2010

AbstractWe examined oral contraceptive (OC) and menopausal hormonal therapy (MHT) use in relation to risk of B‐cell non‐Hodgkin lymphoma (NHL). Women under age 85 years participating in the California Teachers Study with no history of hematopoietic cancer were followed from 1995 through 2007. A total of 516 of 114,131 women eligible for OC use analysis and 402 of 54,758 postmenopausal women eligible for MHT use analysis developed B‐cell NHL. Multivariable adjusted and age stratified Cox proportional hazards models were fit to estimate relative risks (RRs) and 95% confidence intervals (95% CI). Ever versus never OC use was marginally associated with lower B‐cell NHL risk, particularly among women first using OCs before age 25 years (RR = 0.72, 95% CI = 0.51–0.99); yet, no duration‐response effect was observed. No association was observed for ever versus never MHT use among postmenopausal women (RR = 1.05, 95% CI = 0.83–1.33) overall or by formulation (estrogen alone, ET, or estrogen plus progestin, EPT). Among women with no MHT use, having bilateral oophorectomy plus hysterectomy was associated with greater B‐cell NHL risk than having natural menopause (RR = 3.15, 95% CI = 1.62–6.13). Bilateral oophorectomy plus hysterectomy was not associated with risk among women who used ET or EPT. These results indicate that exogenous hormone use does not strongly influence B‐cell NHL risk.