bluuebunny/crossref_metadata_2025_split huggingface dataset:
Tridentate Lewis Acids Based on 1,3,5‐Trisilacyclohexane Backbones and an Example of Their Host–Guest Chemistry
Authors: Weisheim Eugen , Reuter Christian G. , Heinrichs Peter , Vishnevskiy Yury V. , Mix Andreas , Neumann Beate , Stammler Hans‐Georg , Mitzel Norbert W. 
Published: July 2015

AbstractDirected tridentate Lewis acids based on the 1,3,5‐trisilacyclohexane skeleton with three ethynyl groups [CH2Si(Me)(C2H)]3 were synthesised and functionalised by hydroboration with HB(C6F5)2, yielding the ethenylborane {CH2Si(Me)[C2H2B(C6F5)2]}3, and by metalation with gallium and indium organyls affording {CH2Si(Me)[C2M(R)2]}3 (M=Ga, In, R=Me, Et). In the synthesis of the backbone the influence of substituents (MeO, EtO and iPrO groups at Si) on the orientation of the methyl group was studied with the aim to increase the abundance of the all‐cis isomer. New compounds were identified by elemental analyses, multi‐nuclear NMR spectroscopy and in some cases by IR spectroscopy. Crystal structures were obtained for cis‐trans‐[CH2Si(Me)(Cl)]3, all‐cis‐[CH2Si(Me)(H)]3, all‐cis‐[CH2Si(Me)(C2H)]3, cis‐trans‐[CH2Si(Me)(C2H)]3 and all‐cis‐[CH2Si(Me)(C2SiMe3)]3. A gas‐phase electron diffraction experiment for all‐cis‐[CH2Si(Me)(C2H)]3 provides information on the relative stabilities of the all‐equatorial and all‐axial form; the first is preferred in both solid and gas phase. The gallium‐based Lewis acid {CH2Si(Me)[C2Ga(Et)2]}3 was reacted with a tridentate Lewis base (1,3,5‐trimethyl‐1,3,5‐triazacyclohexane) in an NMR titration experiment. The generated host–guest complexes involved in the equilibria during this reaction were identified by DOSY NMR spectroscopy by comparing measured diffusion coefficients with those of the suitable reference compounds of same size and shape.
Palladium‐Catalyzed Arylation of (Di)azinyl Aldoxime Ethers by Aryl Iodides: Stereoselective Synthesis of Unsymmetrical (E)‐(Di)azinylaryl Ketoxime Ethers
Authors: Gou Quan , Deng Bin , Qin Jun 
Published: July 2015

AbstractThe first example of direct arylation of (di)azinyl aldoxime ethers by aryl iodides is reported. The reaction produces, in a single step, a variety of geometrically pure unsymmetrical (E)‐(di)azinylaryl ketoxime ethers, a class of nitrogenated motifs that have found wide applications in medicinal and organic chemistry but are difficult to access using conventional procedure. The utility of the method is further illustrated in a formal synthesis of the Merck melanin‐concentrating hormone 1 receptor antagonist.
Surface‐Assisted Cyclodehydrogenation; Break the Symmetry, Enhance the Selectivity
Authors: Wiengarten Alissa , Lloyd Julian A. , Seufert Knud , Reichert Joachim , Auwärter Willi , Han Runyuan , Duncan David A. , Allegretti Francesco , Fischer Sybille , Oh Seung Cheol , Sağlam Özge , Jiang Li , Vijayaraghavan Saranyan , Écija David , Papageorgiou Anthoula C. , Barth Johannes V. 
Published: July 2015

AbstractSelectivity in chemical reactions is a major objective in industrial processes to minimize spurious byproducts and to save scarce resources. In homogeneous catalysis the most important factor which determines selectivity is structural symmetry. However, a transfer of the symmetry concept to heterogeneous catalysis still requires a detailed comprehension of the underlying processes. Here, we investigate a ring‐closing reaction in surface‐confined meso‐substituted porphyrin molecules by scanning tunneling microscopy, temperature‐programmed desorption, and computational modeling. The identification of reaction intermediates enables us to analyze the reaction pathway and to conclude that the symmetry of the porphyrin core is of pivotal importance regarding product yields.
Selective Alkylation of C‐Rich Bulge Motifs in Nucleic Acids by Quinone Methide Derivatives
Authors: Lönnberg Tuomas , Hutchinson Mark , Rokita Steven 
Published: July 2015

AbstractA quinone methide precursor featuring a bis‐cyclen anchoring moiety has been synthesized and its capacity to alkylate oligonucleotide targets quantified in the presence and absence of divalent metal ions (Zn2+, Ni2+ and Cd2+). The oligonucleotides were designed for testing the sequence and secondary structure specificity of the reaction. Gel electrophoretic analysis revealed predominant alkylation of C‐rich bulges, regardless of the presence of divalent metal ions or even the bis‐cyclen anchor. This C‐selectivity appears to be an intrinsic property of the quinone methide electrophile as reflected by its reaction with an equimolar mixture of the 2′‐deoxynucleosides. Only dA‐N1 and dC‐N3 alkylation products were detected initially and only the dC adduct persisted for detection under conditions of the gel electrophoretic analysis.
ChemInform Abstract: Novel Environment Friendly Inorganic Red Pigments Based on Bi4V2O11.
Authors: Wendusu Wendusu , Shiraishi Atsunori , Takeuchi Naoki , Masui Toshiyuki , Imanaka Nobuhito 
Published: July 2015

Abstract(Bi1‐x‐yZrxAly) 4V2O11+δ (x = 0‐0.15; y = 0‐0.10) ceramic pigments are prepared by calcination of stoichiometric amounts of Bi2O3, ZrO2, Al2O3, and V2O5 in air or O2 (800 °C, 10 h).
ChemInform Abstract: Polyoxometalate‐Based Nickel Clusters as Visible Light‐Driven Water Oxidation Catalysts.
Authors: Han Xin‐Bao , Li Yang‐Guang , Zhang Zhi‐Ming , Tan Hua‐Qiao , Lu Ying , Wang En‐Bo 
Published: July 2015

AbstractThe new polyoxometalate(POM)‐based polynuclear cluster compounds (V), (VI), and (VII) contain {Ni12}, {Ni13}, and {Ni25} cores, resp., connected by hydroxide, phosphate, and (for V and VII) carbonate linkers and encapsulated by lacunary A‐α‐{SiW9O34} POM units.
ChemInform Abstract: Synthesis, Structure, Multiband Optical, and Electrical Conductive Properties of a 3D Open Cubic Framework Based on [Cu8Sn6S24]z‐ Clusters.
Authors: Zhang Xian , Wang Qiuran , Ma Zhimin , He Jianqiao , Wang Zhe , Zheng Chong , Lin Jianhua , Huang Fuqiang 
Published: July 2015

AbstractCompounds (IV) and (VI) are synthesized using thiourea as a flux and by a hydrothermal method, respectively.
ChemInform Abstract: Ferrocene‐Based Planar Chiral Imidazopyridinium Salts for Catalysis.
Authors: Check Christopher T. , Jang Ki Po , Schwamb C. Benjamin , Wong Alexander S. , Wang Michael H. , Scheidt Karl A. 
Published: July 2015

AbstractNovel enantiopure planar, chiral ferrocenyl imidazolium complexes are presented.
ChemInform Abstract: Chemo‐ and Stereoselective Synthesis of Fluorinated Enamides from Ynamides in HF/Pyridine: Second‐Generation Approach to Potent Ureas Bioisosteres.
Authors: Metayer Benoit , Compain Guillaume , Jouvin Kevin , Martin‐Mingot Agnes , Bachmann Christian , Marrot Jerome , Evano Gwilherm , Thibaudeau Sebastien 
Published: July 2015

AbstractThe corresponding mixtures of E and Z isomers can be easily separated by flash chromatography.
ChemInform Abstract: Copper(I)‐Catalyzed Alkylation of Polyfluoroarenes Through Direct C—H Bond Functionalization.
Authors: Xu Shuai , Wu Guojiao , Ye Fei , Wang Xi , Li Huan , Zhao Xia , Zhang Yan , Wang Jianbo 
Published: July 2015

AbstractA copper(I)‐catalyzed alkylation of polyfluoroarenes with N‐tosylhydrazones or diazo compounds is developed.
ChemInform Abstract: Synthesis of Bis‐spiro Cyclopropanes Based on Meldrum′s Acid by Milling.
Authors: Kashani Elmira , Noroozi Pesyan Nader , Tunc Tuncay , Sahin Ertan 
Published: July 2015

AbstractReaction of Meldrum′s acid with various solid aldehydes in the presence of cyanogen bromide and solid sodium ethoxide leads to the selective and efficient formation of bis‐spiro cyclopropanes (III) under mild conditions.
ChemInform Abstract: A Sustainable and Simple Catalytic System for Direct Alkynylation of C(sp2)—H Bonds with Low Nickel Loadings.
Authors: Liu Yue‐Jin , Liu Yan‐Hua , Yan Sheng‐Yi , Shi Bing‐Feng 
Published: July 2015

AbstractThe direct alkynylation of unactivated aryl C—H bonds employing a removable auxiliary requires only low nickel loadings (0.5 mol%).
ChemInform Abstract: One‐Pot Synthesis of O‐Allylhydroxylamines Through the Organocatalytic Oxidation of Tertiary Allylic Amines Followed by a [2,3]‐Meisenheimer Rearrangement.
Authors: Theodorou Alexis , Limnios Dimitris , Kokotos Christoforos G. 
Published: July 2015

AbstractThe title reaction offers a cheap and efficient synthesis of the title compounds.
ChemInform Abstract: Disulfonimide‐Catalyzed Asymmetric Synthesis of δ‐Amino‐β‐Keto Esters.
Authors: Wang Qinggang , List Benjamin 
Published: July 2015

AbstractThe title compounds (III) are obtained by vinylogous Mukaiyama‐Mannich reaction of the Chan diene (II) with various Boc‐protected imines (I) catalyzed by a chiral disulfonimide.
ChemInform Abstract: Copper‐Mediated ortho C—H Sulfonylation of Benzoic Acid Derivatives with Sodium Sulfinates.
Authors: Liu Jidan , Yu Lin , Zhuang Shaobo , Gui Qingwen , Chen Xiang , Wang Wenduo , Tan Ze 
Published: July 2015

AbstractA novel copper‐mediated auxiliary‐assisted ortho C—H bond sulfonylation of the benzoic acid derivative with a variety of sodium sulfinates is reported.
ChemInform Abstract: PhI(OCOCF3)2‐Catalyzed Nucleophilic Substitution of Aromatic Propargyl Alcohols.
Authors: Weng Shiue‐Shien , Hsieh Kun‐Yi , Zeng Zih‐Jian 
Published: July 2015

AbstractAccording to the title reaction, a variety of terminal, 3‐aryl, 3‐alkyl, and 3‐silyl substituted propargyl alcohols are transformed with various nucleophiles.
ChemInform Abstract: Preparation of (Substituted) Picenes via Solar Light‐Induced Mallory Photocyclization.
Authors: Protti Stefano , Artioli Gianluca A. , Capitani Francesco , Marini Carlo , Dore Paolo , Postorino Paolo , Malavasi Lorenzo , Fagnoni Maurizio 
Published: July 2015

AbstractPicenes (II) are easily obtained by the title reaction.
ChemInform Abstract: Expedient Approach for the Synthesis of Trispiropyrrolidine Bisoxindoles Through 1,3‐Dipolar Cycloaddition Reactions.
Authors: Feng Guo‐Liang , Li Yue , Geng Li‐Jun , Zhang Hong‐Li , Shi Yan‐Jing , Wang Kai‐Fang 
Published: July 2015

Abstract13 Title compounds (IV) are prepared by a regio‐ and stereoselective three‐component reaction.
ChemInform Abstract: Copper‐Catalyzed 1,3‐Dipolar Cycloaddition of Methyleneindolinones and N,N′‐Cyclic Azomethine Imines.
Authors: Zhang Di , Zhang Da‐Ming , Xu Guang‐Yang , Sun Jiang‐Tao 
Published: July 2015

AbstractThe reaction furnishes N‐Cbz‐protected spiro[pyrazolidin‐3,3′‐oxindoles] in high yields and with high diastereoselectivity.
ChemInform Abstract: The Design, Synthesis and Application of Imidazolium‐Tagged Ferrocenyl Oxazoline Phosphine Ligands for the Asymmetric 1,3‐Dipolar Cycloaddition of Azomethine Ylides with Nitroalkenes: Ion Effect for Enhancing the Reactivity, Stereoselectivity and Recyclability.
Authors: Dai Li , Xu Di , Dong Xiao , Zhou Zhiming 
Published: July 2015

AbstractA series of chiral ferrocenyl oxazoline phosphine ligands is prepared one of which proves valuable for the preparation of substituted pyrrolidine derivatives in high yields, with high to excellent diastereoselectivities and excellent enantioselectivities.
ChemInform Abstract: Broensted Acid Catalyzed α′‐Functionalization of Silylenol Ethers with Indoles.
Authors: Ayala Caitlan E. , Dange Nitin S. , Fronczek Frank R. , Kartika Rendy 
Published: July 2015

AbstractPyridinium triflate catalyzes the highly regioselective carbon—carbon bond formation between indoles and silylenol ethers.
ChemInform Abstract: Catalytic Aerobic Oxidation and Tandem Enantioselective Cycloaddition in Cascade Multicomponent Synthesis.
Authors: Potowski Marco , Merten Christian , Antonchick Andrey P. , Waldmann Herbert 
Published: July 2015

AbstractCopper catalyzed aerobic oxidation of cyclopentadiene to cyclopentadienone and subsequent asymmetric 1,3‐dipolar cycloaddition of azomethine ylides produces tricyclic ketones with excellent diastereo‐ and enantioselectivities.
ChemInform Abstract: The Synthesis of Some Fused Pyrazolo‐1,4‐naphthoquinones
Authors: Molinari Aurora , Oliva Alfonso , Arismendi Marlene , Imbarack Elizabeth , Galvez Cristian , Maldonado Javier , Feliciano Arturo San 
Published: July 2015

Abstractand related isoxazolonaphthoquinone (IV) via reaction of 2‐acetylnaphthoquinone (I) with hydrazines and hydroxylamine, respectively
ChemInform Abstract: CuFeO4 Nanoparticles: An Efficient Heterogeneous Magnetically Separable Catalyst for Synthesis of Some Novel Propynyl‐1H‐Imidazoles Derivatives.
Authors: El‐Remaily Mahmoud Abd El Aleem , Abu‐Dief Ahmed M. 
Published: July 2015

AbstractThe catalyst is reused in six catalytic cycles without significant loss of its activity.
ChemInform Abstract: Regioselective Three‐Component Reactions of Enaminones, 2‐Aminopyridines and Enals for the Synthesis of 1,2‐Dihydropyridines.
Authors: Cao Shuo , Xin Luoting , Liu Yunyun , Wan Jie‐Ping , Wen Chengping 
Published: July 2015

AbstractTitle compounds (IV) are easily and regioselectively synthesized using cheap catalysts.
ChemInform Abstract: A Synthesis of 4‐Aryl Quinolin‐2(1H)‐ones by Acidic Zeolite Promoted Intramolecular Cyclization of N‐Aryl Amides of 3‐Arylpropynoic Acids.
Authors: Ryabukhin Dmitry S. , Vasilyev Aleksander V. 
Published: July 2015

AbstractThe novel method provides a variety of quinoline derivatives in high yields.
ChemInform Abstract: Asymmetric Ruthenium‐Catalyzed Hydrogenation of 2,6‐Disubstituted 1,5‐Naphthyridines: Access to Chiral 1,5‐Diaza‐cis‐Decalins.
Authors: Zhang Jianwei , Chen Fei , He Yan‐Mei , Fan Qing‐Hua 
Published: July 2015

AbstractThe first enantioselective hydrogenation of 1,5‐naphthyridines, catalyzed by chiral cationic ruthenium diamine complexes, is developed.
ChemInform Abstract: Expedient Copper‐Catalyzed Borylation Reactions Using Amino Acids as Ligands.
Authors: Liu Meng‐Yan , Hong Shi‐Bin , Zhang Wei , Deng Wei 
Published: July 2015

AbstractConditions for the borylation of primary and secondary alkyl bromides equipped with various functional groups using dipinacolyl hypodiborate (II) or bis(neopentylglycolato)diboron (IV) are elaborated.
ChemInform Abstract: Regio‐ and Steroselective Cross‐Metathesis of Silylacetylenes with Terminal Olefins and α,ω‐Dienes.
Authors: Ostrowska Sylwia , Powala Beata , Jankowska‐Wajda Magdalena , Zak Patrycja , Rogalski Szymon , Wyrzykiewicz Bozena , Pietraszuk Cezary 
Published: July 2015

Abstract2‐Silyl‐1,3‐dienes (III) and 2‐silyl‐1,3,n‐trienes (V) are efficiently obtained with complete E‐selectivity.
ChemInform Abstract: Kinetic Monte Carlo Simulation of Statistical Mechanical Models and Coarse‐Grained Mesoscale Descriptions of Catalytic Reaction‐Diffusion Processes: 1D Nanoporous and 2D Surface Systems
Authors: Liu Da‐Jiang , Garcia Andres , Wang Jing , Ackerman David M. , Wang Chi‐Jen , Evans James W. 
Published: July 2015

AbstractReview: 314 refs.
Modulare chemische Reaktoren für die Prozessentwicklung und Produktion in kontinuierlichen Mehrzweckanlagen
Authors: Kockmann Norbert 
Published: July 2015

AbstractKleinskalige, kontinuierlich betriebene Prozesse sind ein aktuelles Forschungsgebiet in der chemischen Industrie zur schnellen Prozessentwicklung und Produktion kleiner Mengen. Der Beitrag beschreibt ein Baukastensystem für kontinuierlich betriebene chemische Reaktoren bestehend aus Chip‐ oder Platten‐Reaktoren zum schnellen Vermischen, Kapillar‐ oder Wendelrohrreaktoren zur definierten Einstellung der Verweilzeit sowie kontinuierlich betriebene Rührkessel. Die beteiligten Phasen des chemischen Systems bestimmen die eingesetzten Bausteine oder Module und ermöglichen damit eine flexible Mehrzweck‐Anlage.
Theoretical Study of Electronic Structures and Charge Transport Properties of 9,10‐Bis((E)‐2‐(pyrid‐n‐yl) vinyl) (n=2,3,4) Anthracene
Authors: Guo Qing , Wang Lijuan , Jiang Yuanfei , Guo Jing , Xu Bin , Tian Wenjing 
Published: July 2015

AbstractCharge carrier mobility is one of the most significant properties for organic semiconductors. In this work, the electronic structures and charge transport properties of 9,10‐bis((E)‐2‐(pyrid‐n‐yl)vinyl) (n=2, 3, 4) anthracene (BP2VA, BP3VA and BP4VA) were investigatedviathe analysis of the molecular geometry, the reorganization energy, the frontier orbital and density of state, as well as the electronic coupling and the charge mobility. The results indicated that the linkage between 9,10‐divinyl anthracene unit and pyridine (ortho‐,meta‐andpara‐) influenced not only the intra‐molecular conformation (i.e., the reorganization energies), but also the intermolecular interaction (i.e., transfer integrals), and finally the charge mobility of the molecules. It is also found that: (1) The calculated charge mobilties of holes are dozens of times higher than those of electrons for the three molecules. (2) The charge mobilities of hole and electron of the three molecules display the trend:μBP4VA>μBP2VA>μBP3VA, and the hole mobility of BP4VA is as high as ~1 cm2/(V·s).
Enhancing the Structural Diversity and Bioactivity of Natural Products by Combinatorial Modification Exemplified by Total Tanshinones
Authors: Tan Yafang , Sun Xiaohui , Dong Fuyue , Tian Haiyan , Jiang Renwang 
Published: July 2015

AbstractTo enhance the structural diversity of tanshinones and provide more derivatives for the biological studies, a one‐pot combinatorial modification strategy was performed on total tanshinones. Six new quinoxlinetanshinones 1–6 were subsequently isolated from the combinatorial modified semi‐synthetic mixture. The structures were elucidated by spectroscopic analysis in combination with single‐crystal X‐ray diffraction. These quinoxlinetanshinones demonstrated strong DNA binding properties. Rapid synthesis of new quinoxlinetanshinones with significant biological activity highlights the great potential of one‐pot combinatorial modification for the diversification of natural products.
Cognitive and Physical Function by Statin Exposure in Elderly Individuals Following Acute Myocardial Infarction
Authors: Swiger Kristopher J. , Martin Seth S. , Tang Fengming , Blaha Michael J. , Blumenthal Roger S. , Alexander Karen P. , Arnold Suzanne V. , Spertus John A. 
Published: July 2015

ABSTRACTDespite beneficial effects on morbidity and mortality after acute myocardial infarction (AMI), concerns remain about the safety of statin therapy, particularly their potential effects on cognitive and physical function, in elderly individuals. Among statin‐naive AMI patients age ≥65 years in a multicenter US registry, we examined the association between statin prescription at discharge and change in cognition (via Modified Telephone Interview for Cognitive Status [TICS‐M]) assessed at 1 and 6 months after AMI. Short Form‐12 Physical Component score, hand grip, walk time, and chair‐rise tests were used to assess physical function. We conducted noninferiority testing to evaluate the hypothesis that the mean change in cognitive function was no worse among patients recently started on statins compared with those who were not. Among 317 elderly AMI patients, 262 patients (83%) were prescribed a statin at discharge and 55 were not. After matching for propensity to be discharged on statin after AMI, the effect of statin treatment on change in TICS‐M from 1 to 6 months (estimated difference, 0.11 points; 95% confidence interval: −2.11 to 2.32, P = 0.92) showed noninferiority (inferiority threshold 3 points). There were no significant differences in any physical function measure. Among statin‐naive elderly individuals recovering from AMI, initiation of statin therapy was not associated with detectable changes in short‐term cognitive or physical function. These findings support the general safety of statin therapy for secondary prevention in this population.
Predicting Molecular Targets for Small‐Molecule Drugs with a Ligand‐Based Interaction Fingerprint Approach
Authors: Cao Ran , Wang Yanli 
Published: July 2015

AbstractThe computational prediction of molecular targets for small‐molecule drugs remains a great challenge. Herein we describe a ligand‐based interaction fingerprint (LIFt) approach for target prediction. Together with physics‐based docking and sampling methods, we assessed the performance systematically by modeling the polypharmacology of 12 kinase inhibitors in three stages. First, we examined the capacity of this approach to differentiate true targets from false targets with the promiscuous binder staurosporine, based on native complex structures. Second, we performed large‐scale profiling of kinase selectivity on the clinical drug sunitinib by means of computational simulation. Third, we extended the study beyond kinases by modeling the cross‐inhibition of bromodomain‐containing protein 4 (BRD4) for 10 well‐established kinase inhibitors. On this basis, we made prospective predictions by exploring new kinase targets for the anticancer drug candidate TN‐16, originally known as a colchicine site binder and microtubule disruptor. As a result, p38α was highlighted from a panel of 187 different kinases. Encouragingly, our prediction was validated by an in vitro kinase assay, which showed TN‐16 as a low‐micromolar p38α inhibitor. Collectively, our results suggest the promise of the LIFt approach in predicting potential targets for small‐molecule drugs.
Concurrency in electrical neuroinformatics: parallel computation for studying the volume conduction of brain electrical fields in human head tissues
Authors: Salman Adnan , Malony Allen , Turovets Sergei , Volkov Vasily , Ozog David , Tucker Don 
Published: July 2015

SummaryAdvances in human brain neuroimaging for high‐temporal and high‐spatial resolutions will depend on localization of electroencephalography (EEG) signals to their cortex sources. The source localization inverse problem is inherently ill‐posed and depends critically on the modeling of human head electromagnetics. We present a systematic methodology to analyze the main factors and parameters that affect the EEG source‐mapping accuracy. These factors are not independent, and their effect must be evaluated in a unified way. To do so requires significant computational capabilities to explore the problem landscape, quantify uncertainty effects, and evaluate alternative algorithms. Bringing high‐performance computing to this domain is necessary to open new avenues for neuroinformatics research. The head electromagnetics forward problem is the heart of the source localization inverse. We present two parallel algorithms to address tissue inhomogeneity and impedance anisotropy. Highly accurate head modeling environments will enable new research and clinical neuroimaging applications. Cortex‐localized dense‐array EEG analysis is the next‐step in neuroimaging domains such as early childhood reading, understanding of resting‐state brain networks, and models of full brain function. Therapeutic treatments based on neurostimulation will also depend significantly on high‐performance computing integration. Copyright © 2015 John Wiley & Sons, Ltd.