bluuebunny/crossref_metadata_2025_split huggingface dataset:
How Can Theory Predict the Selectivity of Palladium‐Catalyzed Cross‐Coupling of Pristine Aromatic Molecules?
Authors: Meir Rinat , Kozuch Sebastian , Uhe Andreas , Shaik Sason 
Published: May 2011

AbstractThe new approach for palladium‐catalyzed cross‐coupling of two non‐activated aromatic compounds (D. R. Stuart, K. Fagnou, Science 2007, 316, 1172) was studied theoretically. The energetic span model (S. Kozuch, S. Shaik, Acc. Chem. Res. 2011, 44, 101, and references therein) was employed to analyze the kinetic behavior of the catalytic cycle. The computed energy profile, combined with the energetic span model, accounts for the experimental selectivity, which favors the hetero‐coupling of benzene with indole. This selectivity is driven by a fine balance of the entropic contributions and the high ratio of concentrations used for benzene over indole. This analysis may allow future theoretical predictions of how different aromatic compounds can be effectively coupled.
Understanding Catalysis of Phosphate‐Transfer Reactions by the Large Ribozymes
Authors: Lönnberg Tuomas 
Published: May 2011

AbstractLarge ribozymes are unique among catalytic RNA molecules in that their reactions involve intermolecular nucleophilic attack on an RNA phosphodiester linkage. Crystal structures of near‐atomic resolution are now available for the group I and group II self‐splicing introns and the RNA subunit of RNase P. The structural data agrees well with the earlier models proposed on the basis of biochemical studies and the evidence at hand suggests that all of the large ribozymes utilize a mechanism in which coordination of MgII ions reduces the negative charge on the scissile phosphodiester linkage, as well as assists both the nucleophilic attack and the departure of the leaving group.
Preparation and Photodynamic Activities of Silicon(IV) Phthalocyanines Substituted with Permethylated β‐Cyclodextrins
Authors: Lau Janet T. F. , Lo Pui‐Chi , Fong Wing‐Ping , Ng Dennis K. P. 
Published: May 2011

AbstractA series of silicon(IV) phthalocyanines linked to two permethylated β‐cyclodextrin moieties through different spacers at the axial positions have been synthesized and characterized. The effects of these spacers on the photophysical properties and in vitro photodynamic activities have also been examined. Having two bulky hydrophilic substituents, all of these compounds are soluble and essentially nonaggregated in DMF and even in aqueous media. The fluorescence and singlet oxygen quantum yields in DMF are lower for the analogue with the shortest separation between the amino group in the spacer and the phthalocyanine ring. The fluorescence quantum yield of this compound increases in water probably due to protonation of the amino group, which inhibits the reductive quenching process. This series of compounds also exhibit photocytotoxicity toward HT29 human colon adenocarcinoma and HepG2 human hepatocarcinoma cells with IC50 values in the range of 0.04–1.32 μM. The analogue with an α,ω‐aminohydroxypentyl linker shows the highest potency, which can be ascribed to its high cellular uptake and high efficiency in generating intracellular reactive oxygen species. This compound also shows preferential localization in the lysosome, induces cell death mainly through apoptosis, and inhibits the growth of tumor in vivo. The results suggest that it is a promising photosensitizer for photodynamic therapy.
ChemInform Abstract: Synthesis and Luminescence Properties of a Novel Red SrMoO4:Sm3+,R+ Phosphor.
Authors: Lin Xiang , Qiao Xvsheng , Fan Xianping 
Published: May 2011

AbstractNew red emitting SrMoO4:Sm3+,M+ (M+: Li+, Na+, K+) phosphors are synthesized by solid state reactions of SrCO3, MoO3, Sm2O3, and M2CO3 (air, 950 °C, 3 h).
ChemInform Abstract: Crystal Structure Peculiarity and Magnetic Behavior of R2Cu4‐xSn5+x (R: Gd, Tb, and Dy) Compounds.
Authors: Romaka V. V. , Gignoux D. , Romaka L. , Skryabina N. , Fruchart D. , Stadnyk Yu. 
Published: May 2011

AbstractGd2Cu3Sn6, Tb2Cu3.5Sn5.5, and Dy2Cu3.5Sn5.5 are prepared by arc‐melting of the elements followed by annealing at 670 K for 30 d.
ChemInform Abstract: Salts of the Lewis‐Acidic Dianion [Hg(closo‐1‐CB11F11)2]2‐: Coordination of Acetonitrile and Water.
Authors: Himmelspach Alexander , Zaehres Manfred , Finze Maik 
Published: May 2011

AbstractThe coordination of acetonitrile and water to the Hg atom in [Hg(closo‐1‐CB11F11)2]2‐ reveals the Lewis acidity of the HgII center.
ChemInform Abstract: Novel Doped Tungstovanadate and Molybdovanadate with Bi‐Antimony‐Capped Keggin Structure.
Authors: Han Zhangang , Wu Jingjing , Gao Yuanzhe , Zhai Xueliang 
Published: May 2011

AbstractThe new V‐centered Keggin‐based compounds (IV), (VII), and (IX) capped by Sb atoms are characterized by XRD and electrochemical measurements.
ChemInform Abstract: Organocatalytic Enantioselective Michael Addition of α‐Nitroacetate to α,β‐Unsaturated Enones: A Route to Chiral γ‐Nitro Ketones and δ‐Keto Esters.
Authors: Moon Hyoung Wook , Kim Dae Young 
Published: May 2011

AbstractConjugate addition of α‐nitroacetate to α,β‐unsaturated enones, catalyzed by a simple cinchona alkaloid derivative, provides access to synthetically useful γ‐nitro ketones and δ‐keto esters with excellent enantioselectivity.
ChemInform Abstract: The Synthesis of Novel Palladium(II) Carbene Complexes, Azolium Salts and Their Catalytic Properties.
Authors: Yigit Beyhan , Yigit Murat , Oezdemir Ismail , Cetinkaya Engin 
Published: May 2011

AbstractThree novel imidazolium salts and related Pd(II) carbene complexes are synthesized and evaluated for their activity in Heck and Suzuki cross‐coupling reactions.
ChemInform Abstract: Asymmetric Synthesis of Ethoxydienamines in Superbasic Medium Mediated by Chiral Sulfinyl Group.
Authors: Blangetti Marco , Croce Gianluca , Deagostino Annamaria , Mussano Eleonora , Prandi Cristina , Venturello Paolo 
Published: May 2011

AbstractIt provides a highly enantioselective approach to ethoxydienamines.
ChemInform Abstract: Novel Aerobic Oxidation of Primary Sulfones to Carboxylic Acids.
Authors: Bonaparte Amy C. , Betush Matthew P. , Panseri Bettina M. , Mastarone Daniel J. , Murphy Ryan K. , Murphree S. Shaun 
Published: May 2011

AbstractWith commercially available 13C‐labeled methyl phenyl sulfone, the preparation of useful labeled carboxylic acids is possible.
ChemInform Abstract: SNAr Reactions of Nitro‐(pentafluorosulfanyl)benzenes to Generate SF5 Aryl Ethers and Sulfides.
Authors: Beier Petr , Pastyrikova Tereza , Vida Norbert , Iakobson George 
Published: May 2011

AbstractA 3‐ to 4‐fold excess of the alkali metal alkoxides and thiolates is necessary for a high conversion.
ChemInform Abstract: Radical O→C Transposition: A Metal‐Free Process for Conversion of Phenols into Benzoates and Benzamides.
Authors: Baroudi Abdulkader , Alicea Jeremiah , Flack Phillip , Kirincich Jason , Alabugin Igor V. 
Published: May 2011

AbstractIt provides a new and efficient method to prepare various aromatic carboxylic acid esters and amides.
ChemInform Abstract: Highly Practical Boronic Acid Surrogates for the Suzuki—Miyaura Cross‐Coupling.
Authors: Bonin Helene , Leuma‐Yona Rodrigue , Marchiori Bruno , Demonchaux Patrice , Gras Emmanuel 
Published: May 2011

AbstractAryl dioxazaborocanes are useful boronic acid surrogates for the reactions with aryl‐ and hetaryl bromides.
ChemInform Abstract: Palladium‐Catalyzed Carbocyclization of Alkynyl Ketones Proceeding Through a Carbopalladation Pathway.
Authors: Chernyak Natalia , Gorelsky Serge I. , Gevorgyan Vladimir 
Published: May 2011

AbstractThe regio‐ and stereoselective carbocyclization of o‐alkynyl ketones affords a variety of alkylidene indanones as single (E)‐isomers.
ChemInform Abstract: Oxidative Biaryl Coupling of Thiophenes and Thiazoles with Arylboronic Acids Through Palladium Catalysis: Otherwise Difficult C4‐Selective C—H Arylation Enabled by Boronic Acids.
Authors: Kirchberg Sylvia , Tani Satoshi , Ueda Kirika , Yamaguchi Junichiro , Studer Armido , Itami Kenichiro 
Published: May 2011

AbstractA novel method is presented which can be applied as key step in the synthesis of the potential anti Alzheimer drug (XVI).
ChemInform Abstract: All‐Carbon‐Substituted Quaternary Carbon Atoms in Oxindoles by an Aerobic Palladium(II)‐Catalyzed Ring Closure onto Tri‐ and Tetrasubstituted Double Bonds.
Authors: Schiffner Julia A. , Oestreich Martin 
Published: May 2011

AbstractKey features of the synthesis include excellent ring‐size selectivity, high regioselectivity of unsymmetrically substituted arenes, and compatibility with uniquely reactive tetrasubstituted alkenes.
ChemInform Abstract: One‐Pot Synthesis of 1,2,4,5‐Tetrasubstituted and 2,4,5‐Trisubstituted Imidazoles by Zinc Oxide as Efficient and Reusable Catalyst.
Authors: Bahrami Kiumars , Khodaei Mohammad M. , Nejati Akbar 
Published: May 2011

AbstractSimple and efficient syntheses of the title imidazole derivatives are developed using ZnO‐catalyzed multicomponent reactions.
ChemInform Abstract: Synthesis of Some Novel (1‐Substituted‐5‐phenyl‐3‐trifluoromethyl‐1H‐pyrazol‐4‐yl)‐(substituted benzothiazol‐2‐yl)‐diazene and Their Antifungal Activity.
Authors: Sareen V. , Khatri V. , Shinde D. , Sareen S. 
Published: May 2011

AbstractAll the title compounds (V) (8 examples) show significant antifungal activities.
ChemInform Abstract: Arylation of [6,6]‐Spiroacetal Enol Ethers: Reactivity and Rearrangement.
Authors: Aumann Kylee M. , Healy Peter C. , Coster Mark J. 
Published: May 2011

AbstractThe Pd‐catalyzed arylation of methyl derivative (I) gives the double‐Heck product (III), whereas reaction with benzenesulfinic acid (IV) results in rearrangement to produce chroman structures (V) and (XI).
ChemInform Abstract: A Novel Photochemical Wittig Reaction for the Synthesis of 2‐Aryl/Alkylbenzofurans.
Authors: Ghosh Somnath , Das Jhantu 
Published: May 2011

AbstractIn general, the intramolecular Wittig reaction of phosphonium salts (I) gives better yields under photochemical conditions than under microwave irradiation.
ChemInform Abstract: Novel Palladium‐Free Synthesis of a Key Quinazolinap Precursor.
Authors: Milhau Ludovic , Guiry Patrick J. 
Published: May 2011

AbstractFriedel—Crafts‐type reactions of 2‐naphthol with 4‐chloroquinazolines allow the synthesis of key‐precursors of quinazolinap ligands.
ChemInform Abstract: Synthesis of Aryl Stannanes from Silyl Triflates via Aryne Intermediates.
Authors: Lakshmi B. Vasantha , Wefelscheid Ulrike K. , Kazmaier Uli 
Published: May 2011

AbstractTreatment of silyl triflates with KF in the presence of 18‐crown‐6 generates aryne intermediates which undergo hydrostannation to give a mixture of regioisomeric aryl stannanes.
ChemInform Abstract: Salviskinone A, a Diterpene with a New Skeleton from Salvia przewalskii.
Authors: Ohsaki Ayumi , Kawamata Shunsuke , Ozawa Masaaki , Kishida Akio , Gong Xun , Kuroda Chiaki 
Published: May 2011

AbstractThe biogenetic comparison leads to the assumption that title compound (I) has (R)‐configuration.
ChemInform Abstract: Facile Synthesis of trans‐S‐1‐Propenyl‐L‐Cysteine Sulfoxide (VI) (Isoalliin) in Onions (Allium cepa).
Authors: Lee Sangku , Kim Jae Nyoung , Choung Dong‐Ho , Lee Hyeong Kyu 
Published: May 2011

AbstractA facile three‐step synthesis of the unusual, natural amino acid (VI), present in onions, starting from commercially available bromopropene (I) is given.
ChemInform Abstract: Palmarumycins BG1—BG7 and Preussomerin BG1: Establishment of Their Absolute Configurations Using Theoretical Calculations of Electronic Circular Dichroism Spectra.
Authors: Cai You‐Sheng , Kurtan Tibor , Miao Ze‐Hong , Mandi Attila , Komaromi Istvan , Liu Hai‐Li , Ding Jian , Guo Yue‐Wei Guo Yue‐Wei 
Published: May 2011

AbstractThe new title compounds are isolated from Bruguiera gymnorrhiza.
Criteria for Assessment of Risks of Technical Installations – Comments of TÜV to the Correspondent Research Project
Authors: Dahms Sabine , Kügel Paul , Beck Klaus 
Published: May 2011

AbstractUm technische Anlagen vorausschauend bewerten und eine Aussage darüber treffen zu können, ob aufgrund ihres Gefahrenpotenzials besondere Prüfungen zum Schutz von Beschäftigten und Dritten erforderlich sind, wurde das Forschungsvorhaben Kriterien für die Beurteilung von Gefährdungen durch technische Anlagen durchgeführt. Dabei wurde untersucht, inwieweit die Wirkung von potenziell gefährlichen Anlagen über die unmittelbare Umgebung hinaus reichen kann und Prüfungen durch ihre Qualität und Häufigkeit die Sicherheit technischer Anlagen beeinflussen. Hierdurch soll festgestellt werden, welche technischen Anlagen so gefährlich sind, dass sie einer zusätzlichen Überwachung durch Drittstellen bedürfen und welche Schutzmaßnahmen im Umgang mit diesen Anlagen gesetzlich zu regeln sind.
Prevalence of BRCA1 and BRCA2 mutations in Ashkenazi Jewish families with breast and pancreatic cancer
Authors: Stadler Zsofia K. , Salo‐Mullen Erin , Patil Sujata M. , Pietanza M. Catherine , Vijai Joseph , Saloustros Emmanouil , Hansen Nichole A. L. , Kauff Noah D. , Kurtz Robert C. , Kelsen David P. , Offit Kenneth , Robson Mark E. 
Published: May 2011

AbstractBACKGROUND:Germline mutations in the BRCA2 cancer susceptibility gene are associated with an increased risk of pancreatic cancer (PC). Breast‐pancreas cancer families with BRCA1 mutations have also been observed. The influence of a family history (FH) of PC on BRCA mutation prevalence in patients with breast cancer (BC) is unknown.METHODS:A clinical database review (2000‐2009) identified 211 Ashkenazi Jewish (AJ) BC probands who 1) underwent BRCA1/2 mutation analysis by full gene sequencing or directed testing for Ashkenazi founder mutations (BRCA1: 185delAG and 5382insC; BRCA2: 6174delT) and 2) had a FH of PC in a first‐, second‐, or third‐degree relative. For each proband, the pretest probability of identifying a BRCA1/2 mutation was estimated using the Myriad II model. The observed‐to‐expected (O:E) mutation prevalence was calculated for the entire group.RESULTS:Of the 211 AJ BC probands with a FH of PC, 30 (14.2%) harbored a BRCA mutation. Fourteen (47%) of the mutations were in BRCA1 and 16 (53%) were in BRCA2. Patients diagnosed with BC at age ≤ 50 years were found to have a higher BRCA1/2 mutation prevalence than probands with BC who were diagnosed at age > 50 years (21.1% vs 6.9%; P = .003). In patients with a first‐, second‐, or third‐degree relative with PC, mutation prevalences were 15.4%, 15.3%, and 8.6%, respectively (P = .58). In the overall group, the observed BRCA1/2 mutation prevalence was 14.2% versus an expected prevalence of 11.8% (O:E ratio, 1.21; P = .15).CONCLUSIONS:BRCA1 and BRCA2 mutations are observed with nearly equal distribution in AJ breast‐pancreas cancer families, suggesting that both genes are associated with PC risk. In this population, a FH of PC was found to have a limited effect on mutation prevalence. Cancer 2011;. © 2011 American Cancer Society.
Assessing Risk and Prioritizing Referral for Self‐Harm: When and Why is my Judgement Different from Yours?
Authors: Cahill Shanna , Rakow Tim 
Published: May 2011

This study investigated individual differences in the use of risk factors when making risk assessments for self‐harm. Clinical judgement analysis using 35 hypothetical case scenarios was used to determine how case characteristics influence risk assessment for self‐harm by mental health professionals. Seven practitioners made four risk/priority assessment judgements for each case, and individual models of judgement for risk and priority were constructed by regressing 10 case variables onto these sets of judgements. All but two of the variables (potential risk factors) examined were related to risk and/or priority judgements. Risk assessors applied cues to make assessments consistently—broadly consistent with practice guidelines—although precise cue application varied between professionals. The findings demonstrate the potential for ambiguity in risk assessment (terms such as ‘low’ or ‘high’ risk had variable interpretation) and that it can be important to specify whether risk is to be assessed for the initiation, continuation, re‐occurrence, or escalation of an event or condition. The study shows the importance of clear practice guidelines (not all risk factors were used as might be anticipated from practice guidelines) and illustrates how clinical judgement analysis can be used to understand and enhance the reliability of professional judgement. Copyright © 2011 John Wiley & Sons, Ltd.Key Practitioner MessageThe process by which risk assessment is undertaken can be reliably statistically modelled to allow an in‐depth examination of an individual practitioner or comparisons between practitioners, which can be used to support efforts to improve assessment reliability.Senior practitioners may be more consistent in applying information to clinical judgements of self‐harm.Apparent agreement over a categorical judgement of risk may mask an underlying disagreement over numerical probabilities. The term ‘low risk’ may be particularly subject to variability in its interpretation.The term ‘risk’ can be ambiguous, reflecting the probability of occurrence for some practitioners and the severity of its occurrence for others, a problem that may be compounded if it is unclear exactly which event is being assessed (e.g., risk of initiating the behaviour versus risk of re‐occurrence).
Real‐Time Monitoring of Hydrogen Peroxide Consumption in an Oxidation Reaction in Molecular Solvent and Ionic Liquids by a Hydrogen Peroxide Electrochemical Sensor
Authors: Sordi Daniela , Arduini Fabiana , Conte Valeria , Moscone Danila , Palleschi Giuseppe 
Published: May 2011

AbstractAn efficient electrochemical protocol to monitor hydrogen peroxide consumption during metal‐catalyzed oxidation by using screen‐printed electrodes modified with Prussian blue is presented. In particular, cyclooctene oxidation to cyclooctene oxide, catalyzed by a vanadium(V)–salophen complex (H2salophen=N,N′‐o‐phenylenebis(salicylideneimine)), in molecular and ionic media was tested. Initially, a protocol for batch analysis was developed for a monophasic system in acetonitrile, and subsequently, an in situ protocol was developed for a biphasic system of 1‐butyl‐3‐methylimidazolium hexafluorophosphate/phosphate buffer. Calibration curves were performed in amperometric mode by applying −50 mV versus an Ag pseudo‐reference. The calibration curve of hydrogen peroxide showed a linear correlation from 1×10−6 up to 5×10−3 mol L−1 with satisfactory inter‐ and intra‐electrode reproducibility (relative standard deviation (RSD) values of 5 and 13 %, respectively, for the monophasic system and 11 and 13 %, respectively, for the biphasic system). Kinetic studies to investigate the oxidation reaction for both the mono‐ and biphasic systems have been carried out in amperometric mode as well. Firstly, the decomposition of hydrogen peroxide was examined, which showed that, in 1‐butyl‐3‐methylimidazolium hexafluorophosphate, it completely decomposed in 300 min, whereas in acetonitrile, in the same time frame, 20 % of the initial amount was still active. In the presence of 1 % of the catalyst the decomposition rate increased in both solvents. Finally, the complete oxidation of cyclooctene was followed and the effective conversion was determined. The developed protocols showed high reproducibility, with the advantage that the environmentally friendly biphasic system could also be recycled. The good analytical performance obtained, coupled with a short analysis time, the possibility of in‐line automation and the use of ionic liquids instead of molecular solvents, made this system a very attractive choice for monitoring oxidative reactions.
Warmth from skin‐to‐skin contact with mother is essential for the acquisition of filial huddling preference in preweanling rats
Authors: Kojima Sayuri , Alberts Jeffrey R. 
Published: May 2011

AbstractDuring a single, 2‐hr session with a scented foster dam, preweanling rat pups form an affiliative attraction to an odor associated with the maternal caregiver, manifest as a huddling preference. To identify maternal stimuli that induce this filial preference, we quantitatively examined behavioral interactions during odor conditioning. Bout duration of skin‐to‐skin (STS) contact was positively associated with the preference. In contrast, simple physical contact and anogenital licking were not significantly related to the preference. The frequency of nonanogenital licking was negatively associated with the preference as well as with bout duration of STS contact. When odor conditioning was conducted with a warm cylinder, ambient warmth, or stroking as the unconditioned stimulus, only pups exposed to the warm cylinder exhibited a preference for the conditioned odor. These results suggest a positive, affiliative effect of maternal STS contact on pup filial preference, which may be disrupted by maternal licking. © 2011 Wiley Periodicals, Inc. Dev Psychobiol 53:813–827, 2011.
Organizational effects of oxytocin on serotonin innervation
Authors: Eaton Jennifer L. , Roache Laura , Nguyen Khanhbao N. , Cushing Bruce S. , Troyer Emma , Papademetriou Eros , Raghanti Mary Ann 
Published: May 2011

AbstractOxytocin (OT) has an organizational effect within the central nervous system and can have long‐lasting effects on the expression of social behavior. OT has recently been implicated in modulating the release of serotonin through activation of receptors in the raphe nuclei. Here we test the hypothesis that OT can have an organizational effect on the serotonergic system. Male prairie voles received an intraperitoneal injection on postnatal day 1 with 3.0 or .3 µg OT, an OT antagonist, or a saline control. Brains were collected on day 21 and immunostained for serotonin. Serotonin axons were quantified in the anterior hypothalamus, cortical amygdala, medial amygdala, paraventricular nucleus of the hypothalamus, and ventromedial hypothalamus. Males treated with 3.0 µg OT displayed significantly higher serotonin axon length densities in the anterior hypothalamus, cortical amygdala, and the ventromedial hypothalamus than control males. These results support the hypothesis that OT has an organizational effect on the serotonin system during the neonatal period, and that these effects are site‐specific. © 2011 Wiley Periodicals, Inc. Dev Psychobiol 54:92–97, 2012.
Activation and deactivation in response to visual stimulation in the occipital cortex of 6‐month‐old human infants
Authors: Watanabe Hama , Homae Fumitaka , Taga Gentaro 
Published: May 2011

AbstractIn an infant's developing cortex, the explanation for the mechanisms underlying the activations and deactivations in response to visual stimuli remains controversial. While previous near‐infrared spectroscopy (NIRS) studies in awake infants have demonstrated cortical activations in response to meaningful/attractive visual stimuli, functional magnetic resonance imaging (fMRI) studies performed on sleeping infants showed negative blood oxygenation level‐dependent (BOLD) responses to high‐luminance unpatterned stimulations, such as a photic stimulation. To examine the effect of the characteristics of visual stimuli on cortical processing in awake infants, we measured cortical hemodynamic responses in 6‐month‐old infants during the presentation of a high‐luminance unpatterned stimulus by using a NIRS system with 94 measurement channels. Results from 35 infants showed dissociated cortical responses between the occipital region and the other parts of the cortex, including the temporal and prefrontal regions. Although the visual stimulus produced sustained increases in oxygenated hemoglobin (oxy‐Hb) signals in the temporal and prefrontal regions, it produced a transient increase in oxy‐Hb signals followed by a salient decrease in oxy‐Hb signals during a trial in a focal region of the occipital visual region. This suggests that the deactivation of the occipital visual region in response to visual stimulation is not a phenomenon that occurs only in the sleeping state, but that a high‐luminance unpatterned stimulus can induce deactivation even in the awake infants. © 2011 Wiley Periodicals, Inc. Dev Psychobiol 54:1–15, 2012.