Sample records for retseptori substraatide 1-3

  1. 1,3-Butanediol Dibenzoate

    Wataru Hakamata


    Full Text Available Environmentally friendly and straightforward methods for creating biofuels are required to promote biofuel use. Therefore, we present here a convenient and environmentally friendly direct self-aldol reaction of acetaldehyde in 100 mM borate buffer (pH 10 affording the dimer of 3-hydroxybutanal with a good yield. The product can be easily converted into 1,3-butanediol and its benzoate; therefore, our results will have a positive impact in the field of biochemical production from ethanol.

  2. 5 CFR 1.3 - Definitions.


    ... 5 Administrative Personnel 1 2010-01-01 2010-01-01 false Definitions. 1.3 Section 1.3 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE RULES COVERAGE AND DEFINITIONS (RULE I) § 1.3 Definitions. As used in the rules in this subchapter: (a) Competitive service shall have the same...

  3. Synthesis of Some New Derivatives of 1,3-Dichloro-1,1,3,3-tetraphenyldisilazane


    The reactive properties of 1,3-dichloro-1,1,3,3-tetraphenyldisilazane (DCTPS) with water, methanol, phenylamine and lithium salt of hexamethylcyclotrisilazane (D3NLi) were investigated, and four new derivatives were obtained.

  4. Microbial production of 1,3-propanediol.

    Sauer, Michael; Marx, Hans; Mattanovich, Diethard


    The introduction of economic production processes for 1,3-propanediol is a success story for the creation of a new market for a (bulk) chemical. The compound and its favorable properties have long been known; also the fermentation of glycerol to 1,3-propanediol had been described more than 120 years ago. Nevertheless, the product remained a specialty chemical until recently, when two new processes were introduced, providing 1,3-propanediol at a competitive price. Remarkably, one of the processes is in the field of white biotechnology and based on microbial fermentation, converting a renewable carbon source into a bulk chemical. This review covers the most important patents that led to the commercialization of bio-based 1,3-propanediol. Furthermore, some of the recent developments towards a sustainable industry are addressed. Similar questions arise for a variety of products if they are to be produced bio-based in large scale. However, special emphasis is given to 1,3-propanediol production.

  5. 41 CFR 51-1.3 - Definitions.


    ... disabilities (including blind) for not less than 75 percent of the work-hours of direct labor required to... COMMITTEE FOR PURCHASE FROM PEOPLE WHO ARE BLIND OR SEVERELY DISABLED 1-GENERAL § 51-1.3 Definitions. As... employment and training opportunities for persons who are blind or have other severe disabilities...

  6. Bis(1,3-dithiole) Compounds

    Andersen, Jan Rud; Engler, E. M.; Green, D. C.;


    There is described the preparation of bis-1,3-dithiole compounds (I) which are key synthetic precursors for the preparation of new polymeric metal bis(dithiolene) (i.e., II) and tetrathiafulvalene compounds (i.e., III): (Image Omitted)...

  7. Synthesis 1, 3-bis (4-bromophenyl-5-isopropyl-1, 3, 5-triazacyclohexane



    Full Text Available Condensation of an isopropylamine and an 4-bromoaniline with formaline in basic solution to give 1, 3-bis (4-bromophenyl-5- (isopropyl- 1, 3, 5- triazicyaclohexane. Through the interaction of rapid Schiff base, Structures of this compound have been elucidated by spectroscopic methods; IR, 1H NMR, 13C NMR. Their purities were confirmed by elemental analyses.

  8. Kristallstrukturen und spektroskopische Eigenschaften von 23-Phospha-1, 3-dionaten und 1, 3-Dionaten des Calciums - ein Vergleich am Beispiel der 1, 3-Diphenyl- und 1, 3-Di(tert-butyl)-Derivate = Crystal Structures and Spectroscopic Properties of 23-Phospha-1, 3-dionates and 1, 3-Dionates of Calcium - Comparative Studies on the 1, 3-Diphenyl and 1, 3-Di(tert-butyl) Derivatives

    Becker, Gerd; Niemeyer, Mark; Mundt, Otto; Schwarz, Wolfgang; Westerhausen, Matthias; Ossberger, Manfred W.; Mayer, Peter; Nöth, Heinrich; Zhong, Zhiyuan; Dijkstra, Pieter J.; Feijen, Jan


    Der Wasserstoff-Metall-Austausch zwischen Dibenzoylphosphan und Calciumcarbid in Tetrahydrofuran (THF) ergibt nach Zusatz des Liganden 1, 3, 5-Trimethyl-1, 3, 5-triazinan (TMTA) den als Kokristallisat mit Benzol isolierten zweikernigen Komplex Bis[(tmta-N, N, N)calcium-bis(dibenzoylphosphanid)] (1a)

  9. Themistius on Aristotle physics 1-3



    Themistius' treatment of Books 1-3 of Aristotle's Physics presents central features of Aristotle's thought about principles, causation, change and infinity. The tradition of synthesising and epitomising exegesis is here raised to a new level by the innovative method of paraphrase pioneered by Themistius. Taking a selective, but telling, account of the earlier Peripatetic and Presocratic tradition, Themistius creates a framework that can still be profitably used in the study of Aristotle. This volume contains the first English translation of Themistius' commentary, accompanied by a detailed int

  10. Hysteretic behavior of proprotein convertase 1/3 (PC1/3.

    Marcelo Y Icimoto

    Full Text Available The proprotein convertases (PCs are calcium-dependent proteases responsible for processing precursor proteins into their active forms in eukariotes. The PC1/3 is a pivotal enzyme of this family that participates in the proteolytic maturation of prohormones and neuropeptides inside the regulated secretory pathway. In this paper we demonstrate that mouse proprotein convertase 1/3 (mPC1/3 has a lag phase of activation by substrates that can be interpreted as a hysteretic behavior of the enzyme for their hydrolysis. This is an unprecedented observation in peptidases, but is frequent in regulatory enzymes with physiological relevance. The lag phase of mPC1/3 is dependent on substrate, calcium concentration and pH. This hysteretic behavior may have implications in the physiological processes in which PC1/3 participates and could be considered an additional control step in the peptide hormone maturation processes as for instance in the transformation of proinsulin to insulin.

  11. 5-Isopropylidene-1,3-dithiolo[4,5-d][1,3]dithiole-2-thione

    Yoshiro Yamashita


    Full Text Available The title compound, C7H6S5, contains a 5-ylidene-1,3-dithiolo[4,5-d][1,3]dithiole-2-thione framework, which is an important synthetic precursor of multi-dimensional organic superconductors and conductors. The molecular framework is planar with an r.m.s. deviation of 0.012 Å for the non-H atoms. In the crystal structure, molecules are linked by short intermolecular S...S interactions [3.501 (5 and 3.581 (4 Å], constructing a zigzag molecular tape network along the c axis.

  12. Tetrakis(1,3-diphenylpropane-1,3-dionatohafnium(IV

    J. Augustinus Viljoen


    Full Text Available In the title compound, [Hf(C15H11O24], the HfIV atom is coordinated by four 1,3-diphenylpropane-1,3-dionato ligands with an average Hf—O distance of 2.17 (3 Å and O—Hf—O bite angles varying from 74.5 (1 to 75.02 (9°. The coordination polyhedron shows a slightly distorted Archimedean square-antiprismatic geometry. The crystal packing is stabilized by weak C—H...O interactions.

  13. Structural and thermal stabilities of layered Li(Ni 1/3Co 1/3Mn 1/3)O 2 materials in 18650 high power batteries

    He, Yan-Bing; Ning, Feng; Yang, Quan-Hong; Song, Quan-Sheng; Li, Baohua; Su, Fangyuan; Du, Hongda; Tang, Zhi-Yuan; Kang, Feiyu

    The structural and thermal stabilities of the layered Li(Ni 1/3Co 1/3Mn 1/3)O 2 cathode materials under high rate cycling and abusive conditions are investigated using the commercial 18650 Li(Ni 1/3Co 1/3Mn 1/3)O 2/graphite high power batteries. The Li(Ni 1/3Co 1/3Mn 1/3)O 2 materials maintain their layered structure even when the power batteries are subjected to 200 cycles with 10 C discharge rate at temperatures of 25 and 50 °C, whereas their microstructure undergoes obvious distortion, which leads to the relatively poor cycling performance of power batteries at high charge/discharge rates and working temperature. Under abusive conditions, the increase in the battery temperature during overcharge is attributed to both the reactions of electrolyte solvents with overcharged graphite anode and Li(Ni 1/3Co 1/3Mn 1/3)O 2 cathode and the Joule heat that results from the great increase in the total resistance (R cell) of batteries. The reactions of fully charged Li(Ni 1/3Co 1/3Mn 1/3)O 2 cathodes and graphite anodes with electrolyte cannot be activated during short current test in the fully charged batteries. However, these reactions occur at around 140 °C in the fully charged batteries during oven test, which is much lower than the temperature of about 240 °C required for the reactions outside batteries.

  14. Synthesis of LiNi1/3Co1/3Mn1/3O2 cathode material via oxalate precursor

    ZHANG Chuan-fu; YANG Ping; DAI Xi; XIONG Xuan; ZHAN Jing; ZHANG Yin-liang


    Using oxalic acid and stoichiometrically mixed solution of NiCl2, CoCl2, and MnCl2 as starting materials, the triple oxalate precursor of nickel, cobalt, and manganese was synthesized by liquid-phase co-precipitation method. And then the LiNi1/3Co1/3Mn1/3O2 cathode materials for Li-ion battery were prepared from the precursor and LiOH-H2O by solid-state reaction. The precursor and LiNi1/3Co1/3Mn1/3O2 were characterized by chemical analysis, XRD, EDX, SEM and TG-DTA. The results show that the composition of precursor is Ni1/3Co1/3Mn1/3C2O4·2H2O. The product LiNi1/3Co1/3Mn1/3O2, in which nickel, cobalt and manganese are uniformly distributed, is well crystallized with a-NaFeO2 layered structure. Sintering temperature has a remarkable influence on the electrochemical performance of obtained samples. LiNi1/3Co1/3Mn1/3O2 synthesized at 900 ℃ has the best electrochemical properties. At 0.1C rate, its first specific discharge capacity is 159.7 mA·h/g in the voltage range of 2.75-4.30 V and 196.9 mA·h/g in the voltage range of 2.75-4.50 V; at 2C rate, its specific discharge capacity is 121.8 mA·h/g and still 119.7 mA·h/g after 40 cycles. The capacity retention ratio is 98.27%.

  15. Preparation of layered oxide Li(Co1/3Ni1/3Mn1/3)O2 via the sol-gel process

    ZHANG Wen; LIU Hanxing; HU Chen; ZHU Xianjun; LI Yanxi


    To obtain homogenous layered oxide Li(Co1/3Ni1/3Ni1/3Mn1/3)O2 as a lithium insertion positive electrode material,the sol-gel process using citric acid as a chelating agent was applied.The material Li(Co1/3,Ni1/3Mn1/3)O2 was synthesized at different calcination temperatures.XRD experiment indicated that the hyered Li(Co1/3Ni1/3Mn1/3)O2material could he synthesized at a lower temperature of 800℃,and the oxidation state of Co,Ni,and Mn in the cathode confirmed by XPS were +3,+2,and +4,respectively.SEM observations showed that the synthesized material could form homogenous particle morphology with the particle size of about 200nm In spite of different calcination temperatures,the charge-discharge curves of all the samples for the initial cycle were similar,and the cathode synthesized at 900℃ showed a small irreversible capacity loss of 11.24% and a high discharge capacity of 212.2 mAh.g-1 in the voltage range of 2.9-4.6 V.

  16. 2,4,6-Triamino-1,3,5-triazine-1,3-diium aquapentafluoridoaluminate

    V. Maisonneuve


    Full Text Available The title compound, (C3H8N6[AlF5(H2O], was obtained by solvothermal synthesis from the reaction of aluminium hydroxide, 1,3,5-triazine-2,4,6-triamine (melamine, aqueous HF and water at 323 K for 48 h. The structure consists of [AlF5(H2O]2− octahedra and diprotonated melaminium cations. Cohesion is ensured by a three-dimensional network of hydrogen bonds.

  17. Oxidation reactions of 1,3-diphenylpropane-1,3-dione

    Medha Rele; B S Patro; S Adhikari; G P Kalena; S Chattopadhyay; T Mukherjee


    The free radical scavenging properties and possible antioxidant activity of 1,3-diphenylpropane-1,3-dione (1) are reported. Pulse radiolysis technique was employed to study the one-electron oxidation of 1 with various radicals viz. CCl3O$_{2}^{\\bullet}$, N$_{3}^{\\bullet}$ and ${}^{\\bullet}$OH in homogeneous aqueous solution. All these radicals reacted with 1 under ambient conditions at almost diffusion controlled rates producing transient species with an absorption maximum around 420 nm that decayed at first order rates. The transient absorption peak was shifted in the case of CCl3OO$^{\\bullet}$ radical reaction with 1 due to change in the polarity of the medium. Formation of a stable product with a broad absorption band starting from 400 nm and cut off at 230 nm was observed in the oxidation of 1 with ${}^{\\bullet}$OH and ${}^{\\bullet}$N3 radicals. In a biological system also, 1 showed significant inhibitory activity against Fe2+-mediated lipid peroxidation. Based on these observations, a suitable mechanism for the oxidation of 1 has been proposed.

  18. Modification of LiCo1/3Ni1/3Mn1/3O2 cathode material by CeO2-coating


    LiCo1/3Ni1/3Mn1/3O2 was coated by a layer of 1.0 wt% CeO2 via sol-gel method. The bared and coated LiMn1/3Co1/3Ni1/3O2 was characterized by X-ray diffraction (XRD),scanning electron microscopy (SEM),cyclic voltammogram (CV) and galvanotactic charge-discharge test. The results show that the coating layer has no effect on the crystal structure,only coating on the surface; the 1.0 wt% CeO2-coated LiCo1/3Ni1/3Mn1/3O2 exhibits better discharge capacity and cycling performance than the bared LiCo1/3Ni1/3Mn1/3O2. The discharge capacity of 1.0 wt% CeO2-coated cathode is 182.5 mAh.g-1 at a current density of 20 mA.g-1,in contrast to 165.8 mAh.g-1of the bared sample. The discharge capacity retention of 1.0 wt% CeO2-coated sample after 12 cycles reaches 93.2%,in comparison with 86.6% of the bared sample. CV results show that the CeO2 coating could suppress phase transitions and prevent the surface of cathode material from direct contact with the electrolyte,thus enhance the electro-chemical performance of the coated material.

  19. Electrochemical characteristics of layered LiNi 1/3Co 1/3Mn 1/3O 2 and with different synthesis conditions

    He, Ping; Wang, Haoran; Qi, Lu; Osaka, Tetsuya

    LiNi 1/3Mn 1/3Co 1/3O 2 had been successfully prepared from spherical composite carbonate via a simple uniform-phase precipitation method [P. He, H. Wang, L. Qi, T. Osaka, J. Power Sources, in press] at normal pressure, using nickel, cobalt and manganese sulfate and ammonia bicarbonate as reactants. The preparation of spherical composite carbonate was significantly dependant on synthetic condition, such as the reaction temperature, feed rate, molar ratio of these reactants, etc. The optimized condition resulted in spherical composite carbonate of which the particle size distribution was uniform, as observed by scanning electronic microscopy (SEM). Calcination of the uniform composite carbonate with lithium carbonate at high temperature led to a well-ordered layer structured LiNi 1/3Mn 1/3Co 1/3O 2 as confirmed by X-ray diffraction (XRD), without obvious change in shape. Due to the homogeneity of the composite carbonate, the final product, LiNi 1/3Mn 1/3Co 1/3O 2, was also significantly uniform, i.e., the average particle size was of about 10 μm in diameter and the distribution was relatively narrow. As a result, the corresponding tap density was also high, approximately 2.32 g cm -3, of which the value is very near to that of commercialized LiCoO 2. In the voltage range of 2.8-4.2, 2.8-4.35 and 2.8-4.5 V, the discharge capacities of LiNi 1/3Mn 1/3Co 1/3O 2 electrode were 159, 168 and 179 mAh g -1, respectively, with good cyclability.

  20. Synthesis and characterization of layered Li(Ni1/3Mn1/3Co1/3)O2 cathode materials by spray-drying method

    LIU Zhi-min; HU Guo-rong; PENG Zhong-dong; DENG Xin-rong; LIU Ye-xiang


    Spherical Li(Ni1/3Mn1/3Co1/3)O2 was prepared via the homogenous precursors produced by solution spray-drying method. The precursors were sintered at different temperatures between 600 and 1 000 ℃ for 10 h. The impacts of different sintering temperatures on the structure and electrochemical performances of Li(Ni1/3Mn1/3Co1/3)O2 were compared by means of X-ray diffractometry(XRD), scanning electron microscopy(SEM), and charge/discharge test as cathode materials for lithium ion batteries. The experimental results show that the spherical morphology of the spray-dried powers maintains during the subsequent heat treatment and the specific capacity increases with rising sintering temperature. When the sintering temperature rises up to 900 ℃, Li(Ni1/3Mn1/3Co1/3)O2 attains a reversible capacity of 153 mA·h/g between 3.00 and 4.35 V at 0.2C rate with excellent cyclability.

  1. Effect of Various Synthesis methods on the Electrochemical Properties of LiNi1/3Co1/3Mn1/3O2

    HU Xue-shan; LIU Xing-quan


    Layered LiNi1/3Co1/3Mn1/3O2 has the isostructure of α-NaFeO2 and shows high rate capacity with stable cycleability. Furthermore, the thermal behavior of this material is milder than that of lithium nickel oxide and lithium cobalt oxide. In addition, it is expected to be stable at elevated temperatures. Therefore LiNi1/3Co1/3Mn1/3O2 may be the most promising cathode materials of lithium-ion secondary battery.In this research, LiNi1/3Co1/3Mn1/3O2 was prepared by solid-state reaction, sol-gel method and mixed hydroxide method. The influences of synthesis method on the physical and electrochemical properties of LiNi1/3Co1/3Mn1/3O2 were characterized by means of X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscope (SEM), charge/discharge cycling cyclic voltammetry and differential scanning calorimetry (DSC). XPS studies show that the predominant oxidation states of Ni, Co and Mn in the LiNi1/3Co1/3Mn1/3O2 compound are 2+, 3+ and 4+. From the voltage profile and cyclic voltammetry, the redox processes occurring at ~3.8V and ~4.5V are assigned to the Ni2+/Ni3+ and Co3+/Co4+ couples, respectively. Different preparation methods result in the difference in morphology (shape, particle size and specific surface area) and electrochemical behaviors. A sample prepared by solid-state reaction has the worst electrochemical performance among these three methods. Sample synthesized by mixed hydroxide method displays the better rate capacity than that prepared by sol-gel method, while the capacity retention of sample prepared by sol-gel method is superior to that synthesized by mixed hydroxide method.

  2. Transformation of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by permanganate.

    Chokejaroenrat, Chanat; Comfort, Steve D; Harris, Clifford E; Snow, Daniel D; Cassada, David; Sakulthaew, Chainarong; Satapanajaru, Tunlawit


    The chemical oxidant permanganate (MnO(4)(-)) has been shown to effectively transform hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) at both the laboratory and field scales. We treated RDX with MnO(4)(-) with the objective of quantifying the effects of pH and temperature on destruction kinetics and determining reaction rates. A nitrogen mass balance and the distribution of reaction products were used to provide insight into reaction mechanisms. Kinetic experiments (at pH ∼ 7, 25 °C) verified that RDX-MnO(4)(-) reaction was first-order with respect to MnO(4)(-) and initial RDX concentration (second-order rate: 4.2 × 10(-5) M(-1) s(-1)). Batch experiments showed that choice of quenching agents (MnSO(4), MnCO(3), and H(2)O(2)) influenced sample pH and product distribution. When MnCO(3) was used as a quenching agent, the pH of the RDX-MnO(4)(-) solution was relatively unchanged and N(2)O and NO(3)(-) constituted 94% of the N-containing products after 80% of the RDX was transformed. On the basis of the preponderance of N(2)O produced under neutral pH (molar ratio N(2)O/NO(3) ∼ 5:1), no strong pH effect on RDX-MnO(4)(-) reaction rates, a lower activation energy than the hydrolysis pathway, and previous literature on MnO(4)(-) oxidation of amines, we propose that RDX-MnO(4)(-) reaction involves direct oxidation of the methylene group (hydride abstraction), followed by hydrolysis of the resulting imides, and decarboxylation of the resulting carboxylic acids to form N(2)O, CO(2), and H(2)O.

  3. Newport, Oregon 1/3 arc-second DEM

    National Oceanic and Atmospheric Administration, Department of Commerce — The 1/3-second Newport, Oregon Elevation Grid provides bathymetric data in ASCII raster format of 1/3-second resolution in geographic coordinates. This grid is...

  4. 21 CFR 172.712 - 1,3-Butylene glycol.


    ... Other Specific Usage Additives § 172.712 1,3-Butylene glycol. The food additive 1,3-butylene glycol (CAS... 20740, or may be examined at the Center for Food Safety and Applied Nutrition's Library, Food and...

  5. Seward, Alaska 1/3 arc-second DEM

    National Oceanic and Atmospheric Administration, Department of Commerce — The 1/3-second Seward Alaska Elevation Grid provides bathymetric data in ASCII raster format of 1/3-second resolution in geographic coordinates. This grid is...

  6. Nawiliwili, Hawaii 1/3 arc-second DEM

    National Oceanic and Atmospheric Administration, Department of Commerce — The 1/3-second Nawiliwili Hawaii Elevation Grid provides bathymetric data in ASCII raster format of 1/3-second resolution in geographic coordinates. This grid is...

  7. San Diego, California 1/3 arc-second DEM

    National Oceanic and Atmospheric Administration, Department of Commerce — The 1/3-second San Diego, California Elevation Grid provides bathymetric data in ASCII raster format of 1/3-second resolution in geographic coordinates. This grid is...

  8. Hilo, Hawaii 1/3 arc-second DEM

    National Oceanic and Atmospheric Administration, Department of Commerce — The 1/3-second Hilo, Hawaii Elevation Grid provides bathymetric data in ASCII raster format of 1/3-second resolution in geographic coordinates. This grid is strictly...

  9. Guam 1/3 arc-second DEM

    National Oceanic and Atmospheric Administration, Department of Commerce — The 1/3-second Guam Elevation Grid provides bathymetric data in ASCII raster format of 1/3-second resolution in geographic coordinates. This grid is strictly for...

  10. Production of 1,3-propanediol from glycerol by engineered ...



    Oct 19, 2009 ... 1The Key Laboratory of Industrial biotechnology of Ministry of ... 1,3-Propanediol (1,3-PD) has versatile applications in polymers, cosmetics, foods and medicines. In ..... visualized with Coomassie Brilliant Blue R-250 and.

  11. 10 CFR 1.3 - Sources of additional information.


    ... 10 Energy 1 2010-01-01 2010-01-01 false Sources of additional information. 1.3 Section 1.3 Energy NUCLEAR REGULATORY COMMISSION STATEMENT OF ORGANIZATION AND GENERAL INFORMATION Introduction § 1.3 Sources of additional information. (a) A statement of the NRC's organization, policies, procedures...

  12. 40 CFR 1.3 - Purpose and functions.


    ... 40 Protection of Environment 1 2010-07-01 2010-07-01 false Purpose and functions. 1.3 Section 1.3 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY GENERAL STATEMENT OF ORGANIZATION AND GENERAL INFORMATION Introduction § 1.3 Purpose and functions. The U.S. Environmental Protection Agency...

  13. Synthesis of Novel 1,3-Dioxolane Nucleoside Analogues

    蔡冬梅; 林昆华; 李明宗; 温集武; 李鸿艳; 尤田耙


    Novel 1,3-dioxolane C-nucleoside analogues of tiazofurin 2-(2-hydroxymethyl-1,3-dioxolan-4-yl)-1,3-thiazole-4-carboxamide as well as N-nucleoside analogues of substituted imidazoles 1-(2-hydroxymethyl-1,3-dioxolan-4-yl)-4-nitroimidazole and 1-(2-hydroxymethyl-1,3-dioxolan-4-yl)-4,5-dicyanoimidazole were synthesized frommethyl acrylate through a multistep procedure. Their structures were confirmed by IR, 1H NMR, 13C NMR spectra and elemental analysis.

  14. LiNi1/3Co1/3Mn1/3O2的低温性能及动力学分析

    李光胤; 黄震雷; 张占军; 周恒辉


    通过高温烧结制备了锂离子电池正极材料LiNi1/3Co1/3Mn1/3O2,并用XRD、SEM和恒流充放电对材料的结构、形貌和低温电性能进行了表征,通过线性极化、GITT和EIS等手段研究分析了低温下LiNi1/3Co1/3Mn1/3O2性能变差的原因.结果表明,?20℃时,LiNi1/3Co1/3Mn1/3O2材料的0.1、0.2、1和5 C倍率放电比容量依次为25℃时同倍率下放电比容量的83.2%、68.4%、57.2%和34.1%,放电中值电压比25℃时依次降低了0.049、0.125、0.364和0.531 V.低温充放电过程表现出明显的极化现象,其中最显著的极化来自锂离子穿过活性物质/电解液界面过程以及电荷转移过程,而非锂离子在电极材料内部的扩散过程.

  15. Progress in Research of Layered LiNi1/3Co1/3Mn1/3O2 Cathode Material for Lithium-ion Batteries%锂离子电池正极材料层状LiN1/3Co1/3Mn1/3O2的研究进展

    陈宏伟; 习小明; 湛中魁



  16. Hydrogenolysis of 2-tosyloxy-1,3-propanediol into 1,3-propanediol over Raney Ni catalyst

    Zhi, Zheng; Jianli, Wang; Zhen, Lu; Min, Luo; Miao, Zhang; Lixin, Xu; Jianbing [Zhejiang Province Key Laboratory of Biofuel, The State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, Zhejiang University of Technology, Hangzhou (China)


    2-Tosyloxy-1,3-propanediol (TPD), a potential precursor for 1,3-propanediol (1,3-PD) production, is produced by the tosylation of glycerol with the help of protecting group techniques. In this work, the hydrogenolysis of TPD into 1,3-PD over Raney Ni catalyst is discussed at different reaction parameters to optimize the reaction conditions for selective formation of 1,3-PD. The mechanisms of the hydrogenolysis of TPD and the side reactions were also confirmed by gas chromatography-mass spectrometry (GC-MS) technique (author)

  17. PEDOT modified LiNi1/3Co1/3Mn1/3O2 with enhanced electrochemical performance for lithium ion batteries

    Liu, Xizheng; Li, Huiqiao; Li, De; Ishida, Masayoshi; Zhou, Haoshen


    Layered LiNi1/3Co1/3Mn1/3O2 was modified by poly(3,4-dioxyethylenethiophene) PEDOT via a facile method and characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and infrared spectroscopy (IR). PEDOT modified samples exhibited both improved rate and cycle performance compared with the pristine LiNi1/3Co1/3Mn1/3O2. At a charge/discharge current of 1500 mA g-1, the discharge capacity was improved from 44.3 to 73.9 mAh g-1. The sample with 2 wt% and heat treated at 300 °C showed the optimized electrochemical performance. Galvanostatic intermittent titration technique (GITT) and cyclic voltammetry (CV) results indicated that the battery polarization of coated samples have been suppressed obviously because the PEDOT layer facilitated the electron transfer at the interface of electrode and electrolyte.

  18. Unexpected high power performance of atomic layer deposition coated Li[Ni1/3Mn1/3Co1/3]O2 cathodes

    Kim, Ji Woo; Travis, Jonathan J.; Hu, Enyuan; Nam, Kyung-Wan; Kim, Seul Cham; Kang, Chan Soon; Woo, Jae-Ha; Yang, Xiao-Qing; George, Steven M.; Oh, Kyu Hwan; Cho, Sung-Jin; Lee, Se-Hee


    Electric-powered transportation requires an efficient, low-cost, and safe energy storage system with high energy density and power capability. Despite its high specific capacity, the current commercially available cathode material for today's state-of-art Li-ion batteries, lithium nickel-manganese-cobalt oxide Li[Ni1/3 Mn1/3Co1/3]O2 (NMC), suffers from poor cycle life for high temperature operation and marginal rate capability resulting from irreversible degradation of the cathode material upon cycling. Using an atomic-scale surface engineering, the performance of Li[Ni1/3Mn1/3Co1/3]O2 in terms of rate capability and high temperature cycle-life is significantly improved. The Al2O3 coating deposited by atomic layer deposition (ALD) dramatically reduces the degradation in cell conductivity and reaction kinetics. This durable ultra-thin Al2O3-ALD coating layer also improves stability for the NMC at an elevated temperature (55 °C). The experimental results suggest that a highly durable and safe cathode material enabled by atomic-scale surface modification could meet the demanding performance and safety requirements of next-generation electric vehicles.

  19. Calendering effects on the physical and electrochemical properties of Li[Ni1/3Mn1/3Co1/3]O2 cathode

    Zheng, Honghe; Tan, Li; Liu, Gao; Song, Xiangyun; Battaglia, Vincent S.


    Li[Ni1/3Mn1/3Co1/3]O2 cathode laminate containing 8% PVDF and 7% acetylene black is fabricated and calendered to different porosities. Calendering effects on the physical and electrochemical properties of the Li[Ni1/3Mn1/3Co1/3]O2 cathode are investigated. It is found that mechanical properties of the composite laminate strongly depend on the electrode porosity whereas the electronic conductivity is not significantly affected by calendering. Electrochemical performances including the specific capacity, the first coulombic efficiency, cycling performance and rate capability for the cathode at different porosities are compared. An optimized porosity of around 30-40% is identified. Electrochemical impedance spectroscopy (EIS) studies illustrate that calendering improves the electronic conductivity between active particles at relatively high porosities, but increases charge transfer resistance at electrode/electrolyte interface at relatively low porosities. An increase of activation energy of Li interfacial transfer for the electrode at 0% porosity indicates a relatively high barrier of activation at the electrode/electrolyte interface, which accounts for the poor rate capability of the electrode at extremely low porosity.

  20. Processing of water-based LiNi1/3Mn1/3Co1/3O2 pastes for manufacturing lithium ion battery cathodes

    Fatih A Çetinel; Werner Bauer


    In order to meet the demand for more ecological and economic fabrication of lithium ion (Li-ion) batteries, water is considered as an alternative solvent for electrode paste preparation. In this study, we report on the feasibility of water-based processing of LiNi1/3Mn1/3Co1/3O2-based pastes for manufacturing cathode electrodes. The influence of the total solid content, the amount of conductive agent and binder materials on paste rheology and the final electrode properties was investigated. Suitable paste formulations which enable favourable paste flow behaviour, appropriate electrode properties and good electrochemical performance have been found. Results show that a substitution of the conventional organic solvent-based manufacturing route for LiNi1/3Mn1/3Co1/3O2 cathodes by water-based processing exhibits a promising way to realise Li-ion batteries with comparable electrochemical behaviour, while avoiding toxic processing aids and reducing overall manufacturing costs.

  1. Cell immobilization for microbial production of 1,3-propanediol.

    Gungormusler-Yilmaz, Mine; Cicek, Nazim; Levin, David B; Azbar, Nuri


    Cell and enzyme immobilization are often used for industrial production of high-value products. In recent years, immobilization techniques have been applied to the production of value-added chemicals such as 1,3-Propanediol (1,3-PDO). Biotechnological fermentation is an attractive alternative to current 1,3-PDO production methods, which are primarily thermochemical processes, as it generates high volumetric yields of 1,3-PDO, is a much less energy intensive process, and generates lower amounts of environmental organic pollutants. Although several approaches including: batch, fed-batch, continuous-feed and two-step continuous-feed were tested in suspended systems, it has been well demonstrated that cell immobilization techniques can significantly enhance 1,3-PDO production and allow robust continuous production in smaller bioreactors. This review covers various immobilization methods and their application for 1,3-PDO production.


    This assessment was conducted to review the new information that has become available since EPA's 1985 health assessment of 1,3-butadiene.1,3-Butadiene is a gas used commercially in the production of styrene-butadiene rubber, plastics, and thermoplastic resins. The major environmental source of 1,3-butadiene is the incomplete combustion of fuels from mobile sources (e.g., automobile exhaust). Tobacco smoke can be a significant source of 1,3-butadiene in indoor air.This assessment concludes that 1,3-butadiene is carcinogenic to humans by inhalation, based on the total weight of evidence. The specific mechanisms of 1,3-butadiene-induced carcinogenesis are unknown; however, it is virtually certain that the carcinogenic effects are mediated by genotoxic metabolites of 1,3-butadiene.Animal data suggest that females may be more sensitive than males for cancer effects; nevertheless, there are insufficient data from which to draw any conclusions on potentially sensitive subpopulations.The human incremental lifetime unit cancer (incidence) risk estimate is based on extrapolation from leukemias observed in an occupational epidemiologic study. A twofold adjustment to the epidemiologic-based unit cancer risk is then applied to reflect evidence from the rodent bioassays suggesting that the epidemiologic-based estimate may underestimate total cancer risk from 1,3-butadiene exposure in the general population. 1,3-Butadiene also causes a variety of reproductive and develop

  3. Copper Impurity Effects on LiNi(1/3)Mn(1/3)Co(1/3)O2 Cathode Material.

    Sa, Qina; Heelan, Joseph A; Lu, Yuan; Apelian, Diran; Wang, Yan


    The crystal structure and electrochemical properties of LiNi1/3Mn1/3Co1/3O2 (NMC) synthesized from a lithium ion battery recovery stream have been studied previously. In this report, we study the Cu impurity effects on NMC in detail. The difference in crystal structures and electrochemical properties were examined for pure and copper impurity included products. Scanning electron microscopy figures show that the precursor particles of NMC are slightly bigger than that of NMC with copper impurity. After undergoing 150 cycles at 2C, X-ray diffraction refinements results show that the lattice parameters for impurity containing NMC and pure NMC change to different extents. Furthermore, due to the minor change of lattice parameters, copper-containing NMC offers a more stable capacity retention compared to pure NMC.

  4. Regioselective synthesis of bicyclic 1,3,5-triazepine system starting from tetrachloro-2-aza-1,3-butadienes

    Bohdan A. Demydchuk; Rusanov, Eduard B.; Julia A. Rusanova; Volodymyr S. Brovarets


    Readily available tetrachloro-2-aza-1,3-butadienes enter into directed cyclocondensation reaction with N-phenyl-1,2-cyclopentanediamine which leads to regioselective cyclopentane annulation by the 1,3,5-triazepine. The formation of the 1,3,5-triazepine derivatives was confirmed proved by 1H- and 13C-NMR spectral study, elemental analysis and, in one case, single-crystal x-ray crystallographic study.

  5. Regioselective synthesis of bicyclic 1,3,5-triazepine system starting from tetrachloro-2-aza-1,3-butadienes

    Bohdan A. Demydchuk


    Full Text Available Readily available tetrachloro-2-aza-1,3-butadienes enter into directed cyclocondensation reaction with N-phenyl-1,2-cyclopentanediamine which leads to regioselective cyclopentane annulation by the 1,3,5-triazepine. The formation of the 1,3,5-triazepine derivatives was confirmed proved by 1H- and 13C-NMR spectral study, elemental analysis and, in one case, single-crystal x-ray crystallographic study.

  6. 10 CFR 960.3-1-3 - Regionality.


    ... 10 Energy 4 2010-01-01 2010-01-01 false Regionality. 960.3-1-3 Section 960.3-1-3 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A NUCLEAR WASTE... consideration to the need for, and the advantages of, a regional distribution in the siting of...

  7. Degradation of 1,3-dichloropropene by Pseudomonas cichorii 170

    Poelarends, G.J.; Wilkens, M.; Larkin, M.J.; Elsas, van J.D.; Janssen, D.B.


    The gram-negative bacterium Pseudomonas cichorii 170, isolated from soil that was repeatedly treated with the nematocide 1,3-dichloropropene, could utilize low concentrations of 1,3-dichloropropene as a sole carbon and energy source. Strain 170 was also able to grow on 3-chloroallyl alcohol, 3- chlo

  8. Degradation of 1,3-dichloropropene by Pseudomonas cichorii 170

    Poelarends, Gerrit J.; Wilkens, Marga; Larkin, Michael J.; Elsas, Jan Dirk van; Janssen, Dick B.


    The gram-negative bacterium Pseudomonas cichorii 170, isolated from soil that was repeatedly treated with the nematocide 1,3-dichloropropene, could utilize low concentrations of 1,3-dichloropropene as a sole carbon and energy source, Strain 170 was also able to grow on 3-chloroallyl alcohol, 3-chlor

  9. Transformations of 1,1,3,3-tetramethyl-1,3-disilacyclobutane in the presence of zirconium tetrachloride

    Vdovin V.M.; Bespalova, N.B.; Sergeeva, M.B.


    This paper discusses a possible direction for the decomposition of 1,1,3,3-tetramethyl-1,3-disilacyclobutane (TNDSCB) by the action of ZrCl/sub 4/, namely, the insertion of a dimethyl-silaethylene intermediate into the ring.

  10. Dissociative Electron Attachment to the Nitroamine HMX (Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine)

    Postler, Johannes; Goulart, Marcelo M; Matias, Carolina; Mauracher, Andreas; da Silva, Filipe Ferreira; Scheier, Paul; Limão-Vieira, Paulo; Denifl, Stephan


    In the present study, dissociative electron attachment (DEA) measurements with gas phase HMX, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine, C4H8N8O8, have been performed by means of a crossed electron-molecular beam experiment...

  11. IRIS Toxicological Review of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (Rdx) (Public Comment Draft)

    EPA is developing an Integrated Risk Information System (IRIS) assessment of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and has released the draft assessment for public comment. When final, the assessment will appear on the IRIS database.

  12. IRIS Toxicological Review of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (Rdx) (Interagency Science Consultation Draft)

    On March 10, 2016, the public comment draft Toxicological Review of Hexahydro-1,3,5-trinitro-1,3,5-triazine and the draft charge to external peer reviewers were released for public review and comment. The Toxicological Review and charge were reviewed internally by EPA and by othe...

  13. IRIS Toxicological Review of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (Rdx) (External Review Draft)

    The IRIS Toxicological Review of Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) was released for external peer review in September 2016. The EPA’s Science Advisory Board’s (SAB) Chemical Assessment Advisory Committee (CAAC) will conduct a peer review of the scientific basis suppor...

  14. Identification of ovine ruminal microbes capable of biotransforming hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)

    Bioremediation is of great interest in the detoxification of soil contaminated with residues from explosives such as hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Although there are numerous forms of in situ and ex situ bioremediation, ruminants would provide the option of an in situ bioreactor tha...

  15. Eesti Post investeerib Kasahstani 1,3 miljonit / Hindrek Riikoja

    Riikoja, Hindrek


    Eesti Post investeerib tütarettevõtte Eesti Elektronpost vahendusel Kasahstani postiturule 1,3 miljonit krooni, et pakkuda koostöös sealse riikliku postifirmaga digitaalselt saadetud andmete printimise ning adressaatidele saatmise kompleksteenust

  16. Eesti Post investeerib Kasahstani 1,3 miljonit / Hindrek Riikoja

    Riikoja, Hindrek


    Eesti Post investeerib tütarettevõtte Eesti Elektronpost vahendusel Kasahstani postiturule 1,3 miljonit krooni, et pakkuda koostöös sealse riikliku postifirmaga digitaalselt saadetud andmete printimise ning adressaatidele saatmise kompleksteenust

  17. Waste form characteristics report, revision 1.3

    Leider, H.R.; Stout, R.B.


    This Waste Form Characteristics Report (WFCR) update, Version 1.3, incorporates substantial additions and changes to following 10 sections of the WFCR: Cladding Degradation; UO2 Oxidation in Fuel; Dissolution Release from UO{sub 2}; Fracture /Fragmentation Studies of Glass; Dissolution Radionuclide Release from Glass; Soluble-Precipitated/Colloidal Species from Glass; 3.2.2 Spent-Fuel Oxidation Models; 3.4.2 Spent-Fuel Dissolution Models; 3.5.1 Glass Dissolution Experimental Parameters; and 3.5.2 Glass Dissolution Models.

  18. HANSF 1.3 user's manual

    PLYS, M.G.


    The HANSF analysis tool is an integrated model considering phenomena inside a multi-canister overpack (MCO) spent nuclear fuel container such as fuel oxidation, convective and radiative heat transfer, and the potential for fission product release. It may be used for all phases of spent fuel disposition including cold vacuum drying, transportation, and storage. This manual reflects HANSF version 1.3, a revised version of version 1.2a. HANSF 1.3 was written to add new models for axial nodalization, add new features for ease of usage, and correct errors. HANSF 1.3 is intended for use on personal computers such as IBM-compatible machines with Intel processors running under a DOS-type operating system. HANSF 1.3 is known to compile under Lahey TI and Digital Visual FORTRAN, Version 6.0, but this does not preclude operation in other environments.

  19. Heterotic $D=2 (1/3, 0)$ Susy Models

    Sedra, M B


    Following our previous work on fractional spin symmetries (FSS) \\cite{2, 4}, we build here a superspace representation of the heterotic $D=2(1/3,0)$ superalgebra and derive a field theoretical model invariant under this symmetry.

  20. 1.3 GHz superconducting RF cavity program at Fermilab

    Ginsburg, C.M.; Arkan, T.; Barbanotti, S.; Carter, H.; Champion, M.; Cooley, L.; Cooper, C.; Foley, M.; Ge, M.; Grimm, C.; Harms, E.; /Fermilab


    At Fermilab, 9-cell 1.3 GHz superconducting RF (SRF) cavities are prepared, qualified, and assembled into cryomodules (CMs) for Project X, an International Linear Collider (ILC), or other future projects. The 1.3 GHz SRF cavity program includes targeted R&D on 1-cell 1.3 GHz cavities for cavity performance improvement. Production cavity qualification includes cavity inspection, surface processing, clean assembly, and one or more cryogenic low-power CW qualification tests which typically include performance diagnostics. Qualified cavities are welded into helium vessels and are cryogenically tested with pulsed high-power. Well performing cavities are assembled into cryomodules for pulsed high-power testing in a cryomodule test facility, and possible installation into a beamline. The overall goals of the 1.3 GHz SRF cavity program, supporting facilities, and accomplishments are described.

  1. Debottlenecking the 1,3-propanediol pathway by metabolic engineering.

    Celińska, E


    The history of 1,3-propanediol (1,3-PD) conversion from being a specialty chemical to being a bulk chemical illustrates that the concerted effort of different metabolic engineering approaches brings the most successful results. In order to metabolically tailor the 1,3-PD production pathway multiple strategies have been pursued. Knocking-out genes responsible for by-products formation, intergeneric transfer and overexpression of the genes directly involved in the pathway, manipulation with internal redox balance, introduction of a synthetic flux control point, and modification of the substrate mechanism of transport are some of the strategies applied. The metabolic engineering of the microbial 1,3-PD production exploits both native producers and microorganisms with acquired ability to produce the diol via genetic manipulations. Combination of the appropriate genes from homologous and heterologous hosts is expected to bring a desired objective of production of 1,3-PD cheaply, efficiently and independently from non-renewable resources. The state-of-the-art of the 1,3-PD pathway metabolic engineering is reviewed in this paper.

  2. Preparation and characterization of 18650 Li(Ni 1/3Co 1/3Mn 1/3)O 2/graphite high power batteries

    He, Yan-Bing; Tang, Zhi-Yuan; Song, Quan-Sheng; Xie, Hui; Yang, Quan-Hong; Liu, Yuan-Gang; Ling, Guo-Wei

    The commercial 18650 Li(Ni 1/3Co 1/3Mn 1/3)O 2/graphite high power batteries were prepared and their electrochemical performance at temperatures of 25 and 50 °C was extensively investigated. The results showed that the charge-transfer resistance (R ct) and solid electrolyte interface resistance (R sei) of the high power batteries at 25 °C decreased as states of charge (SOC) increased from 0 to 60%, whereas R ct and R sei increased as SOC increased from 60 to 100%. The discharge plateau voltage of batteries reduced greatly with the increase in discharge rate at both 25 and 50 °C. The high power batteries could be discharged at a very wide current range to deliver most of their capacity and also showed excellent power cycling performance with discharge rate of as high as 10 C at 25 °C. The elevated working temperature did not influence the battery discharge capacity and cycling performance at lower discharge rates (e.g. 0.5, 1, and 5 C), while it resulted in lower discharge capacity at higher discharge rates (e.g. 10 and 15 C) and bad cycling performance at discharge rate of 10 C. The batteries also exhibited excellent cycle performance at charge rate of as high as 8 C and discharge rate of 10 C.

  3. Impact of morphological changes of LiNi1/3Mn1/3Co1/3O2 on lithium-ion cathode performances

    Pierre-Etienne, Cabelguen; David, Peralta; Mikael, Cugnet; Pascal, Maillet


    Major advances in Li-ion battery technology rely on the nanostructuration of active materials to overcome the severe kinetics limitations of new - cheaper and safer - chemistries. However, opening porosities results in the decrease of volumetric performances, closing the door to significant applications such as portable electronics, electromobility, and grid storage. In this study, we analyze the link between morphologies and performances of model LiNi1/3Mn1/3Co1/3O2 materials. By quantifying exhaustively their microstructures using nitrogen adsorption, mercury intrusion porosimetry, and helium pycnometry, we can discuss how porosities and surface areas are linked to the electrochemical behavior. There is no geometrical parameters that can predict the performances of all our materials. The shape of agglomeration dictates the electrochemical behavior. A huge drop in volumetric performances is measured when microstructure is considered. We show that gravimetric and volumetric power performances are contrary to each other. Highly dense materials exhibit, by far, the best power performances in terms of volumetric figures, so that opening porosities might not be the best strategy, even in non-nanosized materials, for Li-ion battery technology.

  4. Asymmetric One-Pot Synthesis of 1,3-Oxazolidines and 1,3-Oxazinanes via Hemiaminal Intermediates

    Nimmagadda, Sri Krishna; Zhang, Zuhui; Antilla, Jon C.


    A highly efficient method for the enantioselective one-pot synthesis of 1,3-oxazolidines and 1,3-oxazinanes has been reported. The reaction proceeds via the formation of hemiaminal intermediates obtained by the enantioselective addition of respective alcohols to imines catalyzed by a chiral magnesium phosphate catalyst, followed by intramolecular cyclization under mildly basic conditions. A wide range of substrates have been converted to the respective chiral heterocyclic products in high yie...

  5. 合成温度对LiNi1/3Co1/3Mn1/3O2结构和电化学性能的影响%Effects of temperature on structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2

    孙学义; 卢世刚; 张向军; 庄卫东


    采用高温固相法合成了层状LiNi1/3Co1/3Mn1/3O2锂离子正极材料,研究了合成温度及合成时间对材料结构(包括Li-Ni阳离子混排)以及电化学性能的影响.实验结果表明975℃7h合成的样品具有最好的电化学性能,在0.1 C时2.5~4.3 V间,其首次充放电比容量分别为173.7、149 mAh/g,前10周容量保持95%.精修结果表明所得材料存在Li-Ni阳离子混排,Li层中有5%的位置被Ni所占据.%The layered LiNi1/3Co1/3Mn1/3A, cathode material for Li-ion batteries was synthesized by high temperature solid-state method. The effects of temperature on the structure and electrochemical performances of LiNi1/3CO1/3Mn1/3O2 were investigated. The results show that the sample synthesized at 975 ℃ for 7 h exhibits excellent electrochemical performance. The initial charge specific capacity is 173.7 mAh/g and the initial discharge specific capacity is 149 mAh/g at a current density of 0.1 C between 2.5-4.3 V. The discharge capacity retention is 95% after 10 cycles. Rietveld analysis of the XRD pattern shows that there is Li-Ni cation mixing in the LiNi1/3CO1/3Mn1/3O2 and 5% sites in the Li plane occupied by Ni2+ ions.

  6. M1.3--a small scaffold for DNA origami .

    Said, Hassan; Schüller, Verena J; Eber, Fabian J; Wege, Christina; Liedl, Tim; Richert, Clemens


    The DNA origami method produces programmable nanoscale objects that form when one long scaffold strand hybridizes to numerous oligonucleotide staple strands. One scaffold strand is dominating the field: M13mp18, a bacteriophage-derived vector 7249 nucleotides in length. The full-length M13 is typically folded by using over 200 staple oligonucleotides. Here we report the convenient preparation of a 704 nt fragment dubbed "M1.3" as a linear or cyclic scaffold and the assembly of small origami structures with just 15-24 staple strands. A typical M1.3 origami is large enough to be visualized by TEM, but small enough to show a cooperativity in its assembly and thermal denaturation that is reminiscent of oligonucleotide duplexes. Due to its medium size, M1.3 origami with globally modified staples is affordable. As a proof of principle, two origami structures with globally 5'-capped staples were prepared and were shown to give higher UV-melting points than the corresponding assembly with unmodified DNA. M1.3 has the size of a gene, not a genome, and may function as a model for gene-based nanostructures. Small origami with M1.3 as a scaffold may serve as a workbench for chemical, physical, and biological experiments.


    Bachwani Mukesh


    Full Text Available 1, 3, 4-Oxadiazole is a highly privileged structure the derivatives of which exhibit a wide range of biological activities including antibacterial, antitubercular, vasodialatory, antifungal, cytotoxic, anti-inflammatory and analgesic, hypolipidemic, anticancer and ulcerogenic activities. Resistance to number of antimicrobial agents among a variety of clinically significant species of bacteria is becoming increasingly important global problem. The search for new antimicrobial agents will consequently always remain as an important and challenging task for medicinal chemists. This Review has basic information about 1,3,4-oxadiazole and its antimicrobial activity work for further development in this field.

  8. 甘油合成1,3-丙二醇%Synthesis of 1,3-Propanediol from Glycerol

    陈国辉; 孙全


    1,3-Propanediol was synthesized from glycerol by chloration,oxidation, Clemmensen reaction and hydrolysis. The structure of the target compound was determined by method of IR and MS. The molar ratio, temperature and solvent of the reaction were investigated to optimize the reaction conditions. The optimum conditions are: for chloration: 120 ℃; for oxidation: 23 ~ 27 ℃, n ( 1,3-dichloroacetone ): n ( sodium dichromate) = 1.8:1, the amount of reaction solvent: 1.4 g 1,3-dichloro-2-propanol per 1 mL water, and for Clemmensen reaction: n (1,3-dichloropropane): n ( zinc )= 1:1.2, with water as the desirable solvent, and the overall yield of 37. 1%.%以甘油为原料,经过氯代、氧化、克莱门森还原、水解4步反应,最终合成1,3-丙二醇,并用红外光谱仪和质谱仪对目标产物进行结构确定.从反应物摩尔比、反应温度、反应溶剂等优化了反应条件.最优反应条件为:氯代反应:温度120℃;氧化反应:温度23~27℃,,n(1,3-二氯-2-丙醇):n(重铬酸钠)=1.8:1,反应溶剂用量:1 mL水溶解1.4 g 1,3-二氯-2-丙醇;克莱门森还原反应:n(1,3-二氯丙酮):n(锌)=1:1.2,水作反应溶剂最佳,在该条件下,1,3-丙二醇总产率可达37.1%.

  9. 48 CFR 970.2201-1-3 - Contract clause.


    ..., the contracting officer shall insert the clause at 970.5222-1, Collective Bargaining Agreements... 48 Federal Acquisition Regulations System 5 2010-10-01 2010-10-01 false Contract clause. 970.2201... SUPPLEMENTARY REGULATIONS DOE MANAGEMENT AND OPERATING CONTRACTS Application of Labor Policies 970.2201-1-3...

  10. Functionalization of Graphene via 1,3-Dipolar Cycloaddition

    Quintana, Mildred; Spyrou, Konstantinos; Grzelczak, Marek; Browne, Wesley R.; Rudolf, Petra; Prato, Maurizio

    Few-layer graphenes (FLG) produced by dispersion and exfoliation of graphite in N-methylpyrrolidone were successfully functionalized using the 1,3-dipolar cycloaddition of azomethine ylides. The amino functional groups attached to graphene sheets were quantified by the Kaiser test. These amino

  11. Assessing Reading Rate in the Primary Grades (1-3)

    Morris, Darrell; Trathen, Woodrow; Gill, Tom; Schlagal, Robert; Ward, Devery; Frye, Elizabeth M.


    In this study we explore students' reading rates in grades 1-3. We begin with a short history of reading rate as an assessment measure in the early grades. Next, we share rate data from a recent study (N = 305) where children's contextual reading was assessed with a traditional passage-reading inventory. A comparison of our average grade-level…

  12. Functionalization of Graphene via 1,3-Dipolar Cycloaddition

    Quintana, Mildred; Spyrou, Konstantinos; Grzelczak, Marek; Browne, Wesley R.; Rudolf, Petra; Prato, Maurizio


    Few-layer graphenes (FLG) produced by dispersion and exfoliation of graphite in N-methylpyrrolidone were successfully functionalized using the 1,3-dipolar cycloaddition of azomethine ylides. The amino functional groups attached to graphene sheets were quantified by the Kaiser test. These amino group


    WANG Yulan; LU Fengcai


    Two new polytriazines: poly[2-methyl-4, 6-(4,' 4"-diphenylene)-1, 3, 5-triazine] (Ⅰ) and poly[2-phenyl-4, 6-(4', 4"-diphenylene)-1, 3, 5-triazine] (Ⅱ) were synthesized from the solution condensation of biphenyl-4, 4'-diamidine dihydrochloride with acetic anhydride and biphenyl-4, 4'-diamidine with benzaldehyde respectively. These two polymers were characterized by TGA, DTA, elemental analysis and IR spectroscopy. They exhibited good thermal oxidative stability as shown by the fact that the powders of these polymers suffered 5.4 %, 2.4 % weight loss after isothermal aging in air at 300℃ for 200 hours. The decomposition temperature of (Ⅱ) was 583℃ in air and 590℃ in N2. These linear poly-1, 3, 5-triazines were soluble in concentrated sulfuric acid, phosphoric acid and trifluoroacetic acid whereas the crosslinked poly-1, 3, 5-triazines reported in the literature were insoluble and infusible.It is interesting that these polymers can form complexes with metal halides as determined by X-ray photoelectron spectroscopy (XPS). The polymer metal complex (Ⅲ). PdCl2 possesses catalytic activity for hydrogenation.

  14. Vapor-liquid equilibria of the water + 1,3-propanediol and water + 1,3-propanediol + lithium bromide systems

    Mun, S.Y.; Lee, H.


    Vapor-liquid equilibrium data of the water + 1,3-propanediol and water + 1,3-propanediol + lithium bromide systems were measured at 60, 160, 300, and 760 mmHg at temperatures ranging from 315 to 488 K. The apparatus used in this work is a modified still especially designed for the measurement of low-pressure VLE, in which both liquid and vapor are continuously recirculated. For the analysis of salt-containing solutions, a method incorporating refractometry and gravimetry was used. From the experimental measurements, the effect of lithium bromide on the VLE behavior of water + 1,3-propanediol was investigated. The experimental data of the salt-free system were successfully correlated using the Wilson, NRTL, and UNIQUAC models. In addition, the extended UNIQUAC model of Sander et al. was applied to the VLE calculation of salt-containing mixtures.

  15. Synthesis of 1,3-Amino Alcohols, 1,3-Diols, Amines, and Carboxylic Acids from Terminal Alkynes.

    Zeng, Mingshuo; Herzon, Seth B


    The half-sandwich ruthenium complexes 1-3 activate terminal alkynes toward anti-Markovnikov hydration and reductive hydration under mild conditions. These reactions are believed to proceed via addition of water to metal vinylidene intermediates (4). The functionalization of propargylic alcohols by metal vinylidene pathways is challenging owing to decomposition of the starting material and catalytic intermediates. Here we show that catalyst 2 can be employed to convert propargylic alcohols to 1,3-diols in high yield and with retention of stereochemistry at the propargylic position. The method is also amenable to propargylic amine derivatives, thereby establishing a route to enantioenriched 1,3-amino alcohol products. We also report the development of formal anti-Markovnikov reductive amination and oxidative hydration reactions to access linear amines and carboxylic acids, respectively, from terminal alkynes. This chemistry expands the scope of products that can be prepared from terminal alkynes by practical and high-yielding metal-catalyzed methods.

  16. Crystal structure of benzene-1,3,5-tri-carb-oxy-lic acid-4-pyridone (1/3).

    Staun, Selena L; Oliver, Allen G


    Slow co-crystallization of a solution of benzene-1,3,5-tri-carb-oxy-lic acid with a large excess of 4-hy-droxy-pyridine produces an inter-penetrating, three-dimensional, hydrogen-bonded framework consisting of three 4-pyridone and one benzene-1,3,5-tri-carb-oxy-lic acid mol-ecules, C9H6O6·3C5H5NO. This structure represents an ortho-rhom-bic polymorph of the previously reported C-centered, monoclinic structure [Campos-Gaxiola et al. (2014 ▸). Acta Cryst. E70, o453-o454].

  17. On the Research Status of Anode Material of Lithium Ion Battery like LiNi1/3Co1/3Mn1/3O2 for Lithium-ion battery%锂离子电池正极材料LiNi1/3Co1/3Mn1/3O2的研究概况

    刘晋; 廖莉玲


    本文综述了近几年来锂离子电池正极材料LiNi1/3Co1/3Mn1/3O2的研究进展,重点讨论了LiNi1/3Co1/3Mn1/3O2正极材料的结构,制备方法和改性研究状况。%The progress in recent research on cathode materiall LiNi1/3Co1/3Mn1/3O2 lithium -ion battery have been reviewed in this paper, the strueture, prepation methods and modification status of cathode matexial LiNi1/3Co1/3Mn1/3O2 are discussed in detail.


    李银山; 张年梅; 杨桂通


    The problem of nonlinear forced oscillations for elliptical sandwich plates is dealtwith. Based on the governing equations expressed in terms of five displacement components,the nonlinear dynamic equation of an elliptical sandwich plate under a harmonic force isderived. A superpositive-iterative harmonic balance ( SIHB ) method is presented for thesteady-state analysis of strongly nonlinear oscillators. In a periodic oscillation, the periodicsolutions can be expressed in the form of basic harmonics and bifurcate harmonics. Thus,an oscillation system which is described as a second order ordinary differential equation,can be expressed as fundamental differential equation with fundamental harmonics andincremental differential equation with derived harmonics. The 1/3 subharnonic solution ofan elliptical sandwich plate is investigated by using the methods of SIHB. The SIHB methodis compared with the numerical integration method. Finally, asymptotical stability of the1/3 subharmonic oscillations is inspected.

  19. Synthesis of Spiroisoxazolines by 1,3-Dipolar Cycloaddition

    Peter Ertl


    Full Text Available The cycloaddition of the chiral nitrile oxide 1 to 1-R-substituted 3,3-methylene-5,5-dimethyl-2-pyrrolidinones 2 (where R is H, n-butyl-, 1,1-dimethylethoxycarbonyl-, 1-methylethenyl- and acetyl- proceeds regioselectively under the formation of spiroisoxazolines, namely 7-R-substituted-6-oxo-8,8-dimethyl-1-oxa-2,7-diazaspiro[4,4]non-2-enes 5 and 6. The asymmetric induction expected by the a-chiral centre of the nitrile oxide 1 was not very effective, diastereoisomers 5 and 6 were formed in an approximate 50:50 ratio. The stereoselectivity of the 1,3-dipolar cycloaddition of the arylnitrile oxide 7 with the chiral lactam 3 and the achiral lactone 4 are investigated. The attack of the 1,3-dipole occurred from the less hindered face of the dipolarophile 3 and 4, giving the major isomer 8 and 10, respectively.

  20. Shock initiation of 1,3,3-trinitroazetidine (TNAZ)

    Simpson, R.L.; Urtiew, P.A.; Tarver, C.M.


    The shock sensitivity of the pressed solid explosive 1,3,3-trinitroazetidine (TNAZ) was determined using the embedded manganin pressure gauge technique. At an initial pressure of 1.3 GPa, pressure buildup (exothermic reaction) was observed after ten {mu}s. At 2 GPa, TNAZ reacted rapidly and transitioned to detonation in approximately 13 mm. At 3.6 GPa, detonation occurred in less than 6 mm of shock propagation. Thus, pure TNAZ is more shock sensitive than HMX-based explosives but less shock sensitive than PETN-based explosives. The shocked TNAZ exhibited little reaction directly behind the shock front, followed by an extremely rapid reaction. This reaction caused both a detonation wave and a retonation wave in the partially decomposed TNAZ. An Ignition and Growth reactive model for TNAZ was developed to help understand this complex initiation phenomenon.

  1. Simulations of EBS task force BMT 1.3

    Lempinen, A. (Marintel Ky, Turku (Finland))


    The Aespoe HRL International Joint Committee has set up a Task Force on Engineered Barrier Systems (EBS). Its long time objective is to develop effective tools for analysis of THM(C) behaviour of buffer and backfill. The idea of the Task Force is to offer a forum to develop the tools of the work groups. Bench Mark Test (BMT) 1.3 was a small-scale heating test with no external water supply. The experiment was conducted by Technical University of Catalonia. It was a thermal-hydraulic-mechanical test, although only temperature was measured continuously. Simulation results are presented here. These simulations were performed with Freefem++ software, which is a high-level programming language for solving partial differential equations with finite element method. The mathematical model used is based on continuum thermodynamics. With the model improvements for BMT 1.3, also BMT 1.2 was recalculated. (orig.)

  2. 2-Phenylimidazolium hemi(benzene-1,3-dicarboxylate monohydrate

    Wen-Yu Zhang


    Full Text Available The asymmetric unit of the title compound, C9H9N2+·0.5C8H4O4−·H2O, contains one 2-phenylimidazolium cation, half a benzene-1,3-dicarboxylate anion and one water molecule. In the crystal, components are connected by N—H...O and O—H...O hydrogen-bonding interactions into a three-dimensional network.

  3. 1,3,6,8-Tetranitrocarbazole (TNC) Synthesis and Optimization


    Specification MIL-T-13 11 Distribution List 25 FIGURES 1 Carbazole added to sulphuric acid , heated till carbazole becomes sulfonated 1 2 Three-stage...1,3,6,8-TETRANITROCABAZOLE The TNC has traditionally been synthesized with a mixed acid system of sulphuric acid and nitric acid . The added to the sulphuric acid and heated until the carbazole becomes fully sulfonated (fig. 1). Then nitric acid is added to the mixture and

  4. Regiodivergent and Stereoselective Hydrosilylation of 1,3-Disubstituted Allenes.

    Miller, Zachary D; Dorel, Ruth; Montgomery, John


    Methods for the highly stereoselective and regiodivergent hydrosilylation of 1,3-disubstituted allenes have been developed. The synthesis of E allylsilanes is accomplished with palladium NHC catalysts, and trisubstituted Z alkenylsilanes are accessed with nickel NHC catalysts. Unsymmetrically substituted allenes are well tolerated with nickel catalysis and afford Z alkenylsilanes. Evidence for a plausible mechanism was obtained through an isotopic double-labeling crossover study.

  5. Thermal conversions of methy1-1,3-pentadienes

    Bodnaryuk, T.S.; Grigorovich, B.A.; Moskvin, A.F.; Pankov, A.G.; Rodionova, N.M.; Stepukhovich, A.D.; Yablonskii, O.P.


    Methylcyclopentadienes (40 mole%) and isoprene (30 mole%) appear as the principal products of cracking methylpentadienes at atmospheric pressure and 650-750/sup 0/ for a contact time of 0.06-1 s. The mechanism proposed for piperylene conversion qualitatively explains the composition of the products of cracking methyl-1,3-pentadienes, the consumption of which under the studied conditions is described by a rate equation for first order irreversible reactions.

  6. Caveolin interaction governs Kv1.3 lipid raft targeting.

    Pérez-Verdaguer, Mireia; Capera, Jesusa; Martínez-Mármol, Ramón; Camps, Marta; Comes, Núria; Tamkun, Michael M; Felipe, Antonio


    The spatial localization of ion channels at the cell surface is crucial for their functional role. Many channels localize in lipid raft microdomains, which are enriched in cholesterol and sphingolipids. Caveolae, specific lipid rafts which concentrate caveolins, harbor signaling molecules and their targets becoming signaling platforms crucial in cell physiology. However, the molecular mechanisms involved in such spatial localization are under debate. Kv1.3 localizes in lipid rafts and participates in the immunological response. We sought to elucidate the mechanisms of Kv1.3 surface targeting, which govern leukocyte physiology. Kv1 channels share a putative caveolin-binding domain located at the intracellular N-terminal of the channel. This motif, lying close to the S1 transmembrane segment, is situated near the T1 tetramerization domain and the determinants involved in the Kvβ subunit association. The highly hydrophobic domain (FQRQVWLLF) interacts with caveolin 1 targeting Kv1.3 to caveolar rafts. However, subtle variations of this cluster, putative ancillary associations and different structural conformations can impair the caveolin recognition, thereby altering channel's spatial localization. Our results identify a caveolin-binding domain in Kv1 channels and highlight the mechanisms that govern the regulation of channel surface localization during cellular processes.

  7. 1,3-甘油二酯研究进展%Research Advances on 1,3-diglyceride

    程波; 王春明; 宋延玲; 郭尚敬


    甘油二酯(DG)是一种健康食用油.近年来,1,3-甘油二酯(1,3-DG) 因其广泛用途日益受到人们的重视.甘油二酯是油脂的天然成分,同时也是一种多功能添加剂,在食品、医药、化工等行业有广阔的应用前景.评述了甘油二酯的制备、纯化方法和功能研究现状,对其应用情况作了介绍,展望了其开发前景.

  8. The longstanding challenge of the nanocrystallization of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX

    Florent Pessina


    Full Text Available Research efforts for realizing safer and higher performance energetic materials are continuing unabated all over the globe. While the thermites – pyrotechnic compositions of an oxide and a metal – have been finely tailored thanks to progress in other sectors, organic high explosives are still stagnating. The most symptomatic example is the longstanding challenge of the nanocrystallization of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX. Recent advances in crystallization processes and milling technology mark the beginning of a new area which will hopefully lead the pyroelectric industry to finally embrace nanotechnology. This work reviews the previous and current techniques used to crystallize RDX at a submicrometer scale or smaller. Several key points are highlighted then discussed, such as the smallest particle size and its morphology, and the scale-up capacity and the versatility of the process.

  9. Lateral Transfer of Genes for Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX) Degradation▿ †

    Andeer, Peter F.; Stahl, David A.; Bruce, Neil C.; Strand, Stuart E.


    Recent studies demonstrated that degradation of the military explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by species of Rhodococcus, Gordonia, and Williamsia is mediated by a novel cytochrome P450 with a fused flavodoxin reductase domain (XplA) in conjunction with a flavodoxin reductase (XplB). Pulse field gel analysis was used to localize xplA to extrachromosomal elements in a Rhodococcus sp. and distantly related Microbacterium sp. strain MA1. Comparison of Rhodococcus rhodochrous 11Y and Microbacterium plasmid sequences in the vicinity of xplB and xplA showed near identity (6,710 of 6,721 bp). Sequencing of the associated 52.2-kb region of the Microbacterium plasmid pMA1 revealed flanking insertion sequence elements and additional genes implicated in RDX uptake and degradation. PMID:19270122

  10. The longstanding challenge of the nanocrystallization of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX)

    Spitzer, Denis


    Research efforts for realizing safer and higher performance energetic materials are continuing unabated all over the globe. While the thermites – pyrotechnic compositions of an oxide and a metal – have been finely tailored thanks to progress in other sectors, organic high explosives are still stagnating. The most symptomatic example is the longstanding challenge of the nanocrystallization of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX). Recent advances in crystallization processes and milling technology mark the beginning of a new area which will hopefully lead the pyroelectric industry to finally embrace nanotechnology. This work reviews the previous and current techniques used to crystallize RDX at a submicrometer scale or smaller. Several key points are highlighted then discussed, such as the smallest particle size and its morphology, and the scale-up capacity and the versatility of the process. PMID:28326236

  11. Studies in Sulphonamides Part VII: Synthesis of 1,3 diary1 2 (substituted sulphonamidobenzeneazo propane 1, 3 diones and evaluation of their antibacterial properties

    Ajaya Kabra


    Full Text Available Different 1, 3-diarylpropane-1, 3-diones, 1-(P-nitropheny1 3-phenyI-, p-nitropheny1 3-(p-methyI-pheny1- 1,p-nitropheny1-3-(p-methoxypheny1-, and 1-(m-nitropheny-3- (p-methyIpheny1 propane 1, 3-diones have synthesised and coupled with a number a diazotised sulphonamide bases to yield the respective 1,3-diaryI-2-(substituted sulphonamidozeneazo propane. All these substituted sulphonamidobenzence propane-1,3- diones have been screened in vitro for their antibacterial properties using cup plate agar diffusion method and some of these have been found active.

  12. The unified equation by the Proportion 19 (-1:3

    Vinoo Cameron


    Full Text Available As mankind is created in the image of a creator, the mathematical continuum is understandably connected, not by “Strings”, but by rational coordinates of mathematics. That is what this manuscript is all about; the rationalization of the natural expanse of mathematics and the stark reality of -1. The section on the mathematical PI (π clearly proves the -1 constriction of 4-1. Definition of the Unified Theorem: “The ascension and expansion of all space (and mass is curved, spiral and warped because of the -1 zero inverse primordial constriction of all space by -1. 4-(1 =+3. Bounded space is inverse at -1, a non-collapsible curve. The value of -1 is -1 for numbers and 0.5/60(1/120 for non-linear space. The minus 1 is manifested at proportion 19 as a composite of the of the values 9 and 10, both by numbers and prime angle (1:3. The proof of -1 is and has always been in the mathematical Pi (π, corrected trigonometry, and the spiral curved ascension of Prime numbers.” This proof is clearly stated under the section for the “mathematical Pi (π where the author has clearly proven -1 by theorem.” This manuscript has been preceded by several manuscripts on Prime numbers, -1 and Prime number 19 that show the unified mathematics as a consequence of a -1 Vedic zero, and the overall -1 ( 4-3 . As the treatise on the Unified Theorem, this is all written by simple theorem .This manuscript completely disregards current mathematical theory with regard to non- linear mathematics as irrelevant to mathematics. The clear assertion is that the -1 Vedic zeros is the correct zero, but that the current null zero is in error. The inverse curved value off-set of -1 is the value that precedes the +1 value, and it is clearly stated by this author that mathematically a curve cannot ever be collapsed to null. There is no logical compromise in this regard. Essentially and mathematically the author validates the primordial -1, and the absolute primordial value of

  13. Bistabilities in 1,3,2-dithiazolyl radicals.

    Brusso, Jaclyn L; Clements, Owen P; Haddon, Robert C; Itkis, Mikhail E; Leitch, Alicea A; Oakley, Richard T; Reed, Robert W; Richardson, John F


    New synthetic methods for heterocyclic 1,3,2-dithiazolyl (DTA) radicals have been developed, and trends in the molecular spin distributions and electrochemical properties of a series of DTA radicals are reported. The crystal structures of [1,2,5]thiadiazolo[3,4-f][1,3,2]benzodithiazol-2-yl (TBDTA) and [1,3,2]pyrazinodithiazol-2-yl (PDTA) have been determined. The structure of TBDTA (at 293 and 95 K) contains two molecules in the asymmetric unit, each of which generates pi-stacked arrays, one consisting of antiparallel chains of centrosymmetrically associated dimers, the other comprising parallel chains of unassociated radicals. The structure of PDTA (at 293 and 95 K) is simpler, consisting of slipped stacks of pi-dimers. Variable-temperature magnetic susceptibility (chi(P)) measurements on TBDTA indicate essentially paramagnetic behavior for the unassociated radical pi-stacks over the range 5-400 K. By contrast PDTA is diamagnetic at all temperatures below 300 K, but between 300 and 350 K the value of chi(P) follows a sharp and well-defined hysteresis loop, with T(C) downward arrow = 297 K and T(C) upward arrow = 343 K. These features are symptomatic of a regime of bistability involving the observed low temperature pi-dimer structure and a putative high-temperature radical pi-stack. A mechanism for the interconversion of the two phases of PDTA and related structures is proposed in which hysteretic behavior arises from cooperative effects associated with the breaking and making of a lattice-wide network of intermolecular S- - -N' and/or S- - -S' interactions.

  14. GITT studies on oxide cathode LiNi1/3Co1/3Mn1/3O2 synthesized by citric acid assisted high-energy ball milling

    Weidong Zheng; Miao Shui; Jie Shu; Shan Gao; Dan Xu; Liangliang Chen; Lin Feng; Yuanlong Ren


    Layered LiNi1/3Co1/3Mn1/3O2 was synthesized by a citric acid assisted solid-state method. The structure and electrochemical properties of the LiNi1/3Co1/3Mn1/3O2 materials were investigated. XRD analysis indicated the as-synthesized LiNi1/3Co1/3Mn1/3O2 was with the layered -NaFeO2 structure. The discharge capacity was about 154 m.Ahg-1 at 0.1 °C rate in the range of 2.0–4.5 V. The kinetics of the LiNi1/3Co1/3Mn1/3O2 materials was investigated by the galvanostatic intermittent titration technique (GITT) method. The lithium ion diffusion coefficient of the LiNi1/3Co1/3Mn1/3O2 was determined in the range of 10-8−10-9 cm2.s-1 as a function of voltage of 3.7−4.5 V.

  15. 2-(1,3-Benzothiazol-2-ylsulfanyl-1-phenylethanone

    Hossein Loghmani-Khouzani


    Full Text Available In the molecule of the title compound, C15H11NOS2, the 1,3-benzothiazole ring is oriented at a dihedral angle of 6.61 (6° with respect to the phenyl ring. In the crystal structure, intermolecular C—H...O interactions link the molecules in a herring-bone arrangement along the b axis and π–π contacts between the thiazole and phenyl rings [centroid–centroid distance = 3.851 (1 Å] may further stabilize the structure.

  16. Lateral resonances in initial stressed 1-3 piezocomposites

    ZHANG Hong-yan; SHEN Ya-peng; YIN Guan-sheng


    A theoretical analysis of the lateral resonances in 1-3 piezocomposites with poling initial stress is conducted using the Bloch wave theory. Based on the linear piezoelectricity theory, theoretical formulations that include initial stress for the propagation of acoustic plane waves are made. Numerical calculations are performed to study the effects of the initial stress on the lateral mode frequencies and the stop band. It is found that lateral mode frequencies increase with the piezoelectricity of the piezocomposites,but decrease with the poling initial stress. The influence of the initial shear stress on the lateral mode frequencies is minimal, and can thus be neglected.

  17. Polymers Containing 1, 3, 4-Oxadiazole Rings for Advanced Materials

    Mariana-Dana Damaceanu


    Full Text Available This paper presents the synthesis, properties and potential applications of new polymers containing 1, 3, 4-oxadiazole rings, tacking into account the requirements of the modern technologies. Two classes of polymers containing oxadiazole rings were approached: polyamides and polyimides. All the polymers were characterized with respect to the identification of their chemical structure, solubility, molecular weights, film forming ability, thermal, dielectric and optical properties, and the behaviour of polyoxadiazole films upon irradiation with pulsed KrF laser. All the properties were discussed in correlation with their chemical structure and compared with those of related polymers.

  18. Simplicius on Aristotle on the heavens 1-3-4



    This is the first English translation of Simplicius responses to Philoponus Against Aristotle on the Eternity of the World. The commentary is published in two volumes: Ian Muellers previous book in the series, Simplicius: On Aristotle On the Heavens 1.2-3, and this book on 1.3-4. Philoponus, the Christian, had argued that Aristotles arguments do not succeed. For all they show to the contrary, Christianity may be right that the heavens were brought into existence by the only divine being and one moment in time, and will cease to exist at some future moment. Simplicius upholds the pagan view tha

  19. 2-Methyl-1,3-benzoxazol-4-yl diphenylphosphinate

    Dewald J. Kleinhans


    Full Text Available The title compound, C20H16NO3P, was synthesized by the addition of diphenylphosphine chloride to a tetrahydrofuran solution of Et3N and 2-methyl-1,3-benzoxazol-4-ol at 233 K. In the molecule, the almost planar (r.m.s. deviation = 0.010 Å benzoxazole moiety is attached to the slightly distorted tetrahedral P atom [C—P—C—C torsion angle = 132.20 (18°]. The crystal structure does not exhibit any significant intermolecular interactions.

  20. Marginal Deformations with U(1)^3 Global Symmetry

    Ahn, C; Ahn, Changhyun; Vazquez-Poritz, Justin F.


    We generate new 11-dimensional supergravity solutions from deformations based on U(1)^3 symmetries. The initial geometries are of the form AdS_4 x Y_7, where Y_7 is a 7-dimensional Sasaki-Einstein space. We consider a general family of cohomogeneity one Sasaki-Einstein spaces, as well as the recently-constructed cohomogeneity three L^{p,q,r,s} spaces. For certain cases, such as when the Sasaki-Einstein space is S^7, Q^{1,1,1} or M^{1,1,1}, the deformed gravity solutions correspond to a marginal deformation of a known dual gauge theory.

  1. Synthesis and Insecticidal Activities of 1,3,5-Trisubstituted- 1,3,5-hexahydrotriazine-2-N-nitroimines%Synthesis and Insecticidal Activities of 1,3,5-Trisubstituted- 1,3,5-hexahydrotriazine-2-N-nitroimines

    薛思佳; 马旭波; 步洪飞; 刘丽; 许效


    A new series of 1,3,5-trisubstituted-l,3,5-hexahydrotriazine-2-N-nitroimines (3a--3j) were designed and synthesized as novel neonicotinoid analogues, and their structures were characterized by 1H NMR, IR, elemental analysis and MS. The preliminary bioassay tests showed that most of the target compounds had good insecticidal activities against Nilaparvata lugens as well as Aphis medicaginis at 500 mg/L, while compound 3i had 100% mortality against Nilaparvata lugens at 20 mg/L.

  2. Diazidobis(propane-1,3-diaminecopper(II

    Islam Ullah Khan


    Full Text Available In the title complex, [Cu(N32(C3H10N22], the CuII ion resides on a centre of symmetry and is in a Jahn–Teller distorted octahedral coordination environment comprising two N atoms from azide anions in axial positions and four N atoms from propane-1,3-diamine (tn ligands in equatorial positions. Intermolecular N—H...N hydrogen bonds produce R21(6, R22(8, R22(12 and R42(8 rings, generating a two-dimensional layer.

  3. Microwave assisted solvent free synthesis of 1,3-diphenylpropenones

    Sarma Jadab C


    Full Text Available Abstract Background 1,3-Diphenylpropenones (chalcones are well known for their diverse array of bioactivities. Hydroxyl group substituted chalcones are the main precursor in the synthesis of flavonoids. Till date various methods have been developed for the synthesis of these very interesting molecules. Continuing our efforts for the development of simple, eco-friendly and cost-effective methodologies, we report here a solvent free condensation of aryl ketones and aldehydes using iodine impregnated alumina under microwave activation. This new protocol has been applied to a variety of substituted aryl carbonyls with excellent yield of substituted 1,3-diphenylpropenones. Results Differently substituted chalcones were synthesized using iodine impregnated neutral alumina as catalyst in 79-95% yield in less than 2 minutes time under microwave activation without using any solvent. The reaction was studied under different catalytic conditions and it was found that molecular iodine supported over neutral alumina gives the best yield. The otherwise difficult single step condensation of hydroxy substituted aryl carbonyls is an attractive feature of this protocol to obtain polyhydroxychalcones in excellent yields. In order to find out the general applicability of this new endeavor it was successfully applied for the synthesis of 15 different chalcones including highly bioactive prenylated hydroxychalcone xanthohumol. Conclusion A new, simple and solvent free method was developed for the synthesis of substituted chalcones in environmentally benign way. The mild reaction conditions, easy work-up, clean reaction profiles render this approach as an interesting alternative to the existing methods.

  4. Structure and Tunneling Dynamics of gauche-1,3-BUTADIENE

    Changala, Bryan; Baraban, Joshua H.; Martin-Drumel, Marie-Aline; Eibenberger, Sandra; Patterson, David; Stanton, John F.; Ellison, Barney; McCarthy, Michael C.


    We have recently shown that gauche-1,3-butadiene is unambiguously non-planar, with a C=C-C=C dihedral angle of about 34°, and readily tunnels between two equivalent gauche structures. In this talk, subsequent microwave studies of gauche-1,3-butadiene and its isotopologues as well as the empirical equilibrium structure will be summarized. The experiments have utilized the complementary techniques of cavity enhanced Fourier transform microwave (FTMW) spectroscopy with a supersonic expansion and chirped-pulse FTMW in a cryogenic buffer gas cell. The structural characterization is complicated by the effects of facile tunneling, and full dimensional ab initio rotational-VMP2 calculations have been performed to address this issue. We will show how the tunneling splitting frequency, which ranges between about 0.5 and 2.0 cm^{-1} (depending on the isotopologue), can be extracted from the experimental spectra by careful examination of tunneling-rotation perturbations. M.-A. Martin-Drumel et al., ISMS 2016, MI11

  5. Efficient plasma-enhanced method for layered LiNi1/3Co1/3Mn1/3O2 cathodes with sulfur atom-scale modification for superior-performance Li-ion batteries.

    Jiang, Qianqian; Chen, Ning; Liu, Dongdong; Wang, Shuangyin; Zhang, Han


    In order to improve the electrochemical performance of LiNi1/3Co1/3Mn1/3O2 as a lithium insertion positive electrode material, atom-scale modification was realized to obtain the layered oxysulfide LiNi1/3Co1/3Mn1/3O2-xSx using a novel plasma-enhanced doping strategy. The structure and electrochemical performance of LiNi1/3Co1/3Mn1/3O2-xSx are investigated systematically, which confirms that the S doping can make the structure stable and benefit the electrochemical performance. The phys-chemical characterizations indicate that oxygen atoms in the initial LiNi1/3Co1/3Mn1/3O2 have been partially replaced by S atoms. It should be pointed out that the atom-scale modification does not significantly alter the intrinsic structure of the cathode. Compared to the pristine material, the LiNi1/3Co1/3Mn1/3O2-xSx shows a superior performance with a higher capacity (200.4 mA h g(-1)) and a significantly improved cycling stability (maintaining 94.46% of its initial discharge capacity after 100 cycles). Moreover, it has an excellent rate performance especially at elevated performance, which is probably due to the faster Li(+) transportation after S doping into the layered structure. All the results show that the atom-scale modification with sulfur atoms on LiNi1/3Co1/3Mn1/3O2, which significantly improved the electrochemical performance, offers a novel anionic doping strategy to realize the atom-scale modification of electrode materials to improve their electrochemical performance.


    K.L. Krishnakumar*and Mathew Paul


    Full Text Available ABSTRACT: The present investigation is mainly on the synthesis, characterization and anti-microbial screening of certain new curcuminoid analogues containing imidazole, pyrrole and thiophene rings and their metal complexes. The ability of such heterocyclic β-dicarbonyl compounds and their metal ions to influence many of complex reaction upon which the vital processes of micro-organisms depends is the motivation behind the work. A series of 5- hetero aryl-1-phenyl-4-pentene-1,3-diones(1a-c and their Cu (II, Ni (II complexes of ML2 stoichiometry were synthesized and characterized by UV, IR, mass and 1H NMR spectroscopies. Analytical and spectral data suggest neutral bidentate coordination for unsaturated diketone with metals. Anti-microbial screening was carried out by using Kirby-Bauer disc plate method. All the ligands and their metal complexes showed significant anti-microbial action. Further complexation; seem to augment the antimicrobial activity of the compounds.

  7. Diaquabis(1,3-propanediaminenickel(II squarate tetrahydrate

    Ersin Temel


    Full Text Available The asymmetric unit of the title compound, [Ni(C3H10N22(H2O2](C4O4·4H2O, contains one-half of the diaquabis(1,3-propanediaminenickel(II cation, one-half of the centrosymmetric squarate anion and two uncoordinated water molecules. In the cation, the NiII atom is located on a crystallographic inversion centre and has a slightly distorted octahedral coordination geometry. The six-membered chelate ring adopts a chair conformation. O—H...O hydrogen bonds link the cation and anion through the water molecule, while N—H...O hydrogen bonds link the cation and anion and cation and water molecules. In the crystal structure, intermolecular O—H...O and N—H...O hydrogen bonds link the molecules into a three-dimensional network structure.

  8. Bis[2-(1,3-dioxoisoindolin-2-ylethyl] phthalate

    Kai Yang


    Full Text Available The title compound, C28H20N2O8, was synthesized by the reaction of isobenzofuran-1,3-dione and 2-aminoethanol in a one-pot reaction. The benzene and five-membered rings are slightly twisted to each other, making dihedral angles of 2.77 (9 and 1.77 (10°. The rings of the phthalimide groups make dihedral angle of 57.64 (7 and 83.46 (7° with the central benzene ring. Weak C—H...O, C—H...π and π–π [centroid–centroid distance = 3.446 (1 and 3.599 (1 Å] interactions reinforce the cohesion of the crystal.

  9. 2-(1,3-Benzoxazol-2-yl-1-phenylethenyl benzoate

    Mohammad Hassan Ghorbani


    Full Text Available In the title molecule, C22H15NO3, the configuration about the ethylenic double bond is Z configuration and it is approximately coplanar with the adjacent phenyl ring and benzoxazole ring system as indicated by the C(H=C(O—Cphenyl—Cphenyl and Obenzoxazole—C—C(H=C(O torsion angles of 179.88 (15 and 5.7 (2°, respectively. The dihedral angle between the essentially planar (r.m.s. deviation = 0.080 Å 2-(1,3-benzoxazol-2-yl-1-phenylethenyl group and the benzoate phenyl ring is 61.51 (6°. A short intramolecular O...O non-bonded interaction of 2.651 (2 Å is present.

  10. Oxidation of 1,3,7-trimethylxanthine by hypochlorite ion

    Kheidorov, V. P.; Ershov, Yu. A.; Chalyi, G. Yu.; Titorovich, O. V.


    The kinetics of the oxidative conversion of 1,3,7-trimethylxanthine upon treatment with hypochlorite ions (OCl-) in aqueous medium at 283-298 K and pH 8.2 was studied. The reaction order with respect to each component was determined and proved to be 1. It was established that the temperature dependence of the reaction rate follows the Arrhenius equation. The activation parameters of the reaction were measured: E a = 33.58 kJ/mol, Δ H ≠ = 31.12 kJ/mol, Δ S ≠ = -170.02 J/(K mol), Δ G ≠ = 81.45 kJ/mol. The stoichiometry of the reaction was studied, and the chemistry of the oxidative conversion of caffeine treated with OCl- is discussed.

  11. Dimethyl 3-acetyl-3-(1,3-benzothiazol-2-ylpentanedioate

    Maher Izaaryene


    Full Text Available The title compound, C16H17NO5S, was one of two condensation products from the reaction of 1-(1,3-benzothiazol-2-ylpropan-2-one with methyl chloroacetate. The non-H atoms in each of the four substituent groups on the central quaternary C atom are virtually coplanar. The maximum deviations from the least-squares planes are 0.015 (2 and 0.020 (2 Å for the methyl C atoms in the methyl acetate substituents and 0.033 (1 Å for the linked C atom of the benzothiazole substituent. The S, C and N atoms in the thiazole ring of the benzothiazole substituent lie −0.037 (2, 0.046 (2 and −0.028 (2 Å, respectively, from the mean plane defined by the benzene ring atoms.

  12. Conformation and reactivity of 1,3-heterocyclic systems

    Ingate, S.T.


    Compounds containing the biologically active N-CH[sub 2]-O group were prepared for a kinetics investigation of the reaction between these compounds and nucleophilic bases. The stereochemistry and positions of conformational equilibria were determined by [sup 1]H and [sup 13]C NMR spectroscopy to test possible structure-activity relationships. Substituted perhydropyrido[1,2-c][1,3]oxazines and related compounds have been synthesized, usually by condensation of substituted picolines or quinaldines with formaldehyde or via oxidation to the corresponding 2-substituted carboxaldehydes. Reduction gave the required aminoalcohols which were ring closed with formaldehyde to give compounds containing the N-CH[sub 2]-O moiety. 7a,7b,8,9,16a,16b,17,18-Octahydroquino[1[double prime],2[double prime]:3[prime],4[prime

  13. CONDOR v1.3: WWER lattice validation

    Villarino, E.A.; Lecot, C.A. [Investigacion Aplicada SE (INVAP), San Carlos de Bariloche (Argentina)


    We present a short description and the validation of the CONDOR v1.3 against WWER-type cells using the multigroup ESIN-type library. The experimental parameters validated are critical data, reaction rate distribution, and they are given as a function of enrichment, pitch, boron concentration in the moderator and moderator temperature. Regular and perturbed arrays of cells were validated. The perturbation analyzed were water holes, different absorber materials like ZrB{sub 2}, B{sub 4}C, Gd{sub 2}O{sub 3} and water gaps. A parametric study against different variables was performed. Detailed spectra comparisons with MCNP code were carried out for one of fuel rod array with the bigger peaking factor difference. (author)

  14. ALMA 1.3 mm observations of the Fomalhaut System

    White, Jacob; Boley, Aaron C.; Ford, Eric B.; Payne, Matthew John; Dent, William; Corder, Stuartt


    We present ALMA Band 6 (1.3 mm) observations of Fomalhaut and its debris disk. Since the system is relatively close at 7.7 pc, it has been the target of numerous studies at multiple wavelengths, and can serve as a testbed for debris disk evolution models and planet-disk interactions. Outstanding issues that need to be resolved to properly characterize the debris include tightening constraints on the spectral index in the submm/mm regime and determining whether there is indeed excess over the stellar emission, indicating the presence of an inner debris disk or ring.These ALMA 1.3 mm observations provide the highest resolution observations to date of the mm grains the outer ring. Tight constraints are placed on the geometry of the disk and on the mm-wavelength spectral index. We explore fitting the debris disk model in the image plane in addition to the standard method of fitting the visibilities. The results are compared and potential advantages/disadvantages of each approach are discussed.The central emission detected is indistinguishable from a point source, with 0.89 mJy being the best fit flux of the host star for Fomalhaut itself. This implies that any inner debris component must contribute little to the total central emission. Moreover, the stellar flux is less than 70% of that predicted by extrapolating a blackbody from the constrained photosphere temperature and just over 70% of the flux if extrapolating from the far infrared. This behavior is similar to that seen in the Sun for submm/mm wavelengths, but even more pronounced. Currently, insufficient data exists to properly constrain the degree to which stellar atmospheres affect the observed flux in the submm/mm regime. This result is part of an ongoing larger project focused on measuring the emission from stellar atmospheres at submm/mm wavelengths, which directly impacts inferred excesses for debris disk studies.

  15. Dissociative Electron Attachment to the Nitroamine HMX (Octahydro-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine)

    Postler, J; Matias, C; Mauracher, A; da Silva, F Ferreira; Scheier, P; Limão-Vieira, P; Denifl, S


    In the present study, dissociative electron attachment (DEA) measurements with gas phase HMX, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine, $C_4H_8N_8O_8$, have been performed by means of a crossed electron-molecular beam experiment. The most intense signals are observed at 46 and 176u and assigned to $NO_{2}^{-}$ and $C_3H_6N_5O_{4}^{-}$, respectively. Anion efficiency curves for 15 negatively charged fragments have been measured in the electron energy region from about 0-20 eV with an energy resolution of ~0.7 eV. Product anions are observed mainly in the low energy region, near 0 eV, arising from surprisingly complex reactions associated with multiple bond cleavages and structural and electronic rearrangement. The remarkable instability of HMX towards electron attachment with virtually zero kinetic energy reflects the highly explosive nature of this compound. Substantially different intensity ratios of resonances for common fragment anions allow distinguishing the nitroamines HMX and royal demolition e...

  16. Preparation and Properties of 1, 3, 5, 7-Tetranitro-1, 3, 5, 7-Tetrazocane-based Nanocomposites

    Xiaofeng Shi


    Full Text Available A new insensitive explosive based on octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine (HMX was prepared by spray drying using Viton A as a binder. The HMX sample without binder (HMX-1 was obtained by the same spray drying process also. The samples were characterised by Scanning Electron Microscope, and X-ray diffraction. The Differential Scanning Calorimetry and the impact sensitivity of HMX-1 and nanocomposites were also being tested. The nanocomposite morphology was found to be microspherical (1 μm to 7 μm diameter and composed of many tiny particles, 100 nm to 200 nm in size. The crystal type of HMX-1 and HMX/Viton A agrees with raw HMX. The activation energy of raw HMX, HMX-1 and HMX/Viton A is 523.16 kJ mol-1, 435.74 kJ mol-1 and 482.72 kJ mol-1, respectively. The self-ignition temperatures of raw HMX, HMX-1 and HMX/Viton A is 279.01 °C, 277.63 °C, and 279.34 °C, respectively. The impact sensitivity order of samples is HMX/Viton A < HMX-1 < raw HMX from low to high.Defence Science Journal, Vol. 65, No. 2, March 2015, pp.131-134, DOI:

  17. Microaerophilic degradation of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by three Rhodococcus strains.

    Fuller, M E; Perreault, N; Hawari, J


    The goal of this study was to compare the degradation of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by three Rhodococcus strains under anaerobic, microaerophilic (RDX as the sole nitrogen source. RDX and RDX metabolite concentrations were measured over time. Under microaerophilic conditions, the bacteria degraded RDX, albeit about 60-fold slower than under fully aerobic conditions. Only the breakdown product, 4-nitro-2,4-diazabutanal (NDAB) accumulated to measurable concentrations under microaerophilic conditions. RDX degraded quickly under both aerated and static aerobic conditions (DO allowed to drop below 1 mg l(-1)) with the accumulation of both NDAB and methylenedinitramine (MEDINA). No RDX degradation was observed under strict anaerobic conditions. The Rhodococcus strains did not degrade RDX under strict anaerobic conditions, while slow degradation was observed under microaerophilic conditions. The RDX metabolite NDAB was detected under both microaerophilic and aerobic conditions, while MEDINA was detected only under aerobic conditions. IMPACT AND SIGNIFICANCE OF THE STUDY: This work confirmed the production of MEDINA under aerobic conditions, which has not been previously associated with aerobic RDX degradation by these organisms. More importantly, it demonstrated that aerobic rhodococci are able to degrade RDX under a broader range of oxygen concentrations than previously reported.

  18. Toxicity of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) in three vertebrate species.

    Johnson, Mark S; McFarland, Craig A; Bazar, Matthew A; Quinn, Michael J; LaFiandra, Emily May; Talent, Larry G


    The explosive, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine or high-melting explosive (HMX), has been found in soils in areas used for testing and training by the military. Many of these areas contain habitat for valued wildlife species. In an effort to better understand the environmental consequences from exposure, a reptilian (western fence lizard [Sceloporus occidentalis]), an amphibian (red-backed salamander [Plethodon cinereus]), and a mammalian species (rabbit [Oryctolagus cuniculus]) were exposed to HMX under controlled laboratory conditions. Lizards and rabbits were exposed to HMX by way of corn oil through gavage, and salamanders were exposed to HMX in soil. Two deaths occurred from acute oral exposures to lizards to 5000 mg HMX/kg BW. Histological and gross pathologic assessment suggested gut impaction as a possible cause of death. Salamanders exposed to concentrations of HMX in soil 24 h after oral exposures. An LD(50) for rabbits was calculated as 93 mg/kg (95% confidence interval 76-117). A subacute 14-day testing regime found a lowest observed effect level of 10 mg/kg-d and a no observed adverse effect level of 5 mg/kg-d based on hyperkinesia and seizure incidence, although changes suggesting functional hepatic alterations were also found. These data suggest that physiologic differences between species, particularly in gastrointestinal structure and function, can affect the absorption of HMX and hence lead to marked differences in toxicity from exposure to the same compound.

  19. Electrochemical performance and 7Li NMR studies on an inverse spinel LiNi 1/3Co 1/3Mn 1/3VO 4 for Li-ion batteries

    Fey, George Ting-Kuo; Muralidharan, P.; Cho, Yung-Da; Chang, Pai-Ching; Kao, Hsien-Ming

    A new inverse spinel LiNi 1/3Co 1/3Mn 1/3VO 4 cathode material was synthesized through a citric acid assisted polyethylene glycol (CA:PEG; 3:1, 3:0.5 and 3:0) polymeric method, followed by calcination at 723 K for 5 h in air. The synthesized compound was characterized by TG/DTGA, XRD, FTIR, TEM, and 7Li NMR techniques. TG/DTGA curves showed that the formation of LiNi 1/3Co 1/3Mn 1/3VO 4 occurred between 523 and 673 K and the phase pure crystalline formed at 723 K, as also confirmed by XRD analysis which showed that the crystalline phase peaks formed when heated at 723 K for 5 h in air. TEM images revealed that nanosized particles ranged ∼170-190 nm. FTIR spectra showed that all organic residues were removed and LiNi 1/3Co 1/3Mn 1/3VO 4 formed. The 7Li MAS NMR spectrum of the LiNi 1/3Co 1/3Mn 1/3VO 4 sample revealed that the paramagnetic effect is small and small side band manifolds were observed. The galvanostatic cycling study suggests that the cycle stability and capacity retention were enhanced for LiNi 1/3Co 1/3Mn 1/3VO 4 prepared with a CA:PEG molar ratio of 3:1 when it was cycled between 2.8 and 4.9 V (versus Li) at a 0.15 C rate. The electrochemical impedance behavior suggested that a passive layer was formed on the surface of the cathode materials during continuous cycling.

  20. Microwave Plasma Chemical Vapor Deposition of Carbon Coatings on LiNi1/3Co1/3Mn1/3O2 for Li-Ion Battery Composite Cathodes

    Doeff, M.M.; Kostecki, R.; Marcinek, M.; Wilcoc, J.D.


    In this paper, we report results of a novel synthesis method of thin film conductive carbon coatings on LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} cathode active material powders for lithium-ion batteries. Thin layers of graphitic carbon were produced from a solid organic precursor, anthracene, by a one-step microwave plasma chemical vapor deposition (MPCVD) method. The structure and morphology of the carbon coatings were examined using SEM, TEM, and Raman spectroscopy. The composite LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} electrodes were electrochemically tested in lithium half coin cells. The composite cathodes made of the carbon-coated LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} powder showed superior electrochemical performance and increased capacity compared to standard composite LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} electrodes.

  1. Asymmetrical reaction pathways for thermal and photocyclization of 1,3,5-hexatriene to 1,3-cyclohexadiene

    Pichko, V.A.; Simkin, B.Ya.; Minkin, V.I.


    The theory of conservation of orbital symmetry in concerted reactions, outlined by Woodward and Hoffman, plays the dominant role in the prediction of the stereospecificity of these reactions both in the ground state and in excited states. Despite the importance of this theory with regard to preference for the conrotatory or dysrotatory pathway of cyclization, quantum chemical calculations of the critical portions of the potential energy surface of the ground and excited states become necessary in understanding the detailed mechanism of both thermal and photochemical transformations. The authors use these calculations to find, in the absence of symmetry, the potential energy surfaces of these states for 1,3,5-hexatriene and analyze the allowed and forbidden reaction pathways in its cyclization.

  2. Crystal structure of 4,4-dibromo-1-(3,4-dimethoxyphenyl-2-azabuta-1,3-diene-1-carbonitrile

    Marwa Chaabene


    Full Text Available The title compound, C12H10Br2N2O2, represents an example of a planar π-conjugated 2-azabutadiene molecule, which is both an interesting starting material for further organic transformations and a potential ligand in organometallic coordination chemistry. Its metric molecular parameters are typical for the family of 2-azabuta-1,3-dienes not substituted at the (CH 3-position. In the crystal, the almost planar (r.m.s. deviation = 0.0658 Å azadiene molecules form one-dimensional double-wide ribbons through intermolecular halogen bonds (C—Br...O and C—Br...Br—C, which then stack in a slipped manner through weak C—H...Br and π–π interactions to generate a three-dimensional network.

  3. Theoretical studies of excited state 1,3 dipolar cycloadditions

    Belluccci, Michael A.

    The 1,3 dipolar photocycloaddition reaction between 3-hydroxy-4',5,7-trimethoxyflavone (3-HTMF) and methyl cinnamate is investigated in this work. Since its inception in 2004 [JACS, 124, 13260 (2004)], this reaction remains at the forefront in the synthetic design of the rocaglamide natural products. The reaction is multi-faceted in that it involves multiple excited states and is contingent upon excited state intramolecular proton transfer (ESIPT) in 3-HTMF. Given the complexity of the reaction, there remain many questions regarding the underlying mechanism. Consequently, throughout this work we investigate the mechanism of the reaction along with a number of other properties that directly influence it. To investigate the photocycloaddition reaction, we began by studying the effects of different solvent environments on the ESIPT reaction in 3-hydroxyflavone since this underlying reaction is sensitive to the solvent environment and directly influences the cycloaddition. To study the ESIPT reaction, we developed a parallel multi-level genetic program to fit accurate empirical valence bond (EVB) potentials to ab initio data. We found that simulations with our EVB potentials accurately reproduced experimentally determined reaction rates, fluorescence spectra, and vibrational frequency spectra in all solvents. Furthermore, we found that the ultrafast ESIPT process results from a combination of ballistic transfer and intramolecular vibrational redistribution. To investigate the cycloaddition reaction mechanism, we utilized the string method to obtain minimum energy paths on the ab initio potential. These calculations demonstrated that the reaction can proceed through formation of an exciplex in the S1 state, followed by a non-adiabatic transition to the ground state. In addition, we investigated the enantioselective catalysis of the reaction using alpha,alpha,alpha',alpha'-tetraaryl-1,3-dioxolan-4,5-dimethanol alcohol (TADDOL). We found that TADDOL lowered the energy

  4. Elevated root retention of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in coniferous trees.

    Schoenmuth, Bernd; Mueller, Jakob O; Scharnhorst, Tanja; Schenke, Detlef; Büttner, Carmen; Pestemer, Wilfried


    For decades, the explosive RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) has been used for military and industrial applications. Residues of RDX pollute soils in large areas globally and the persistence and high soil mobility of these residues can lead to leaching into groundwater. Dendroremediation, i.e. the long-term use of trees to clean up polluted soils, is gaining acceptance as a green and sustainable strategy. Although the coniferous tree species Norway spruce and Scots pine cover large areas of military land in Central Europe, the potential of any coniferous tree for dendroremediation of RDX is still unknown. In this study, uptake experiments with a (14)C-labelled RDX solution (30 mg L(-1)) revealed that RDX was predominantly retained in the roots of 6-year-old coniferous trees. Only 23 % (pine) to 34 % (spruce) of RDX equivalents (RDXeq) taken up by the roots were translocated to aboveground tree compartments. This finding contrasts with the high aerial accumulation of RDXeq (up to 95 %) in the mass balances of all other plant species. Belowground retention of RDXeq is relatively stable in fine root fractions, since water leaching from tissue homogenates was less than 5 %. However, remobilisation from milled coarse roots and tree stubs reached up to 53 %. Leaching from homogenised aerial tree material was found to reach 64 % for needles, 58 % for stems and twigs and 40 % for spring sprouts. Leaching of RDX by precipitation increases the risk for undesired re-entry into the soil. However, it also opens the opportunity for microbial mineralisation in the litter layer or in the rhizosphere of coniferous forests and offers a chance for repeated uptake of RDX by the tree roots.

  5. Bis[1,3-bis(2-cyanophenyltriazenido]mercury(II

    Mohammad Kazem Rofouei


    Full Text Available In the title compound, [Hg(C14H8N52], the central atom is four-coordinated by two bidentate 1,3-bis(2-cyanophenyltriazenide ligands in a distorted square-planar geometry. The asymmteric unit is composed of one ligand molecule and one HgII ion, which is disordered over two sites, one lying on an inversion center and the other on a general position with site-occupancy factors of 0.2378 (7 and 0.3811 (7, respectively. The monomeric molecules of the complex are linked into pairs through non-classical C—H...N hydrogen bonds. The resulting dimeric units are assembled by translation along the crystallographic c axis into chains linked through secondary π–π interactions [centroid–centroid distances = 3.685 (2 and 3.574 (2 Å], as well as C—H...π stacking interactions, resulting in a two-dimensional architecture.

  6. Photoluminescence of 1,3-dimethyl pyrazoloquinoline derivatives

    Koscien, E. [1st Liceum, Sobieskiego 22, 42-700 Lubliniec (Poland); Gondek, E.; Pokladko, M. [Institute of Physics, Technical University of Krakow, Podhorazych 1, 30-084 Krakow (Poland); Jarosz, B. [Department of Chemistry, Hugon Kollotaj Agricultural University, Al. Mickiewicza 24/28, 30-059 Krakow (Poland); Vlokh, R.O. [Institute of Physical Optics, Dragomanova 23, 79005 Lviv (Ukraine); Kityk, A.V. [Department of Electrical Engineering, Czestochowa University of Technology, Al. Armii Krajowej 17, 42-200 Czestochowa (Poland)], E-mail:


    This paper presents absorption and photoluminescence of 6-F, 6-Br, 6-Cl, 7-TFM and 6-COOEt derivatives of 1,3-dimethyl-1H-Pyrazolo[3,4-b]quinoline (DMPQ). The measured absorption and emission spectra are compared with the quantum chemical calculations performed by means of the semi-empirical methods (AM1 or PM3) that are applied either to the equilibrium conformations in vacuo (T = 0 K) or combined with the molecular dynamics simulations (T = 300 K). The spectra calculated by the AM1 method appear to be for all dyes in practically excellent agreement with the measured ones. In particular, the position of the first absorption band is obtained with the accuracy up to a few nanometers, whereas the calculated photoluminescence spectra predict the positions of the emission maxima for a gas phase with the accuracy up to 10-18 nm. The photoemission spectra of DMPQ dyes are considerably less solvatochromic comparing to phenyl-containing pyrazoloquinoline derivatives. According to the quantum chemical analysis the reason for such behaviour lies in a local character of the electronic transitions of DMPQ dyes which are characterized by a relatively small difference between the excited state and ground state dipole moments. Importantly that the rotational dynamics of both methyl subunits does not change this situation.

  7. 1-3 Piezocomposite transducers for AUV applications

    Pazol, Brian; Lannaman, Ken; Doust, Barry


    Sonar systems on board AUVs present interesting challenges to the transducer designer because of their small size, low weight requirements, and limited available power. 1-3 piezocomposite transducers offer many performance characteristics which make them ideal for deployment in AUVs. Piezocomposite transducers are light weight, have broad bandwidth, have high efficiency, and can be conformed to fit the curvature of the vehicle. The broad bandwidths and low sidelobes made possible by piezocomposites result in sharper images with less distortion. The piezocomposite material is mechanically robust and can survive the rigors of normal operations as well as AUV deployment and retrieval. In addition, the conformal configuration substantially reduces hydrodynamic drag. As a conformal array, there is nothing to get knocked off during deployment and retrieval operations, or entangled with natural or man-made objects suspended in the water column. This contributes directly to improving the operational endurance of the AUV system, thereby enhancing overall system utility. MSI has produced and tested a variety of piezocomposite transducers for use in obstacle avoidance, mine hunting, and acoustic communications. An overview of piezocomposites and recent results of piezocomposite transducers will be presented.

  8. Species differences in metabolism of 1,3-butadiene

    Henderson, R.F.


    1,3-Butadiene (BD) is a 4-carbon gaseous compound with two double bonds. Used in high tonnage to make styrene-butadiene polymers in the rubber industry. Because of large amounts in use, BD was tested for toxicity in 2-year inhalation exposures of both Sprague-Dawley rats and B6C3F{sub 1} mice. The results of the two-species studies were dramatically different. In the initial study in mice, BD was shown to be a potent multiple-site carcinogen at exposure levels of 625 and 1250 ppM. There were increased incidences of neoplasia in the heart, lung, mammary gland, and ovary; malignant lymphomas resulted in early deaths of the mice so that the planned 2-year study was stopped after only 61 weeks of exposure. The second study in mice was conducted at much lower exposure concentrations (6.25, 20, 62.5, 200, and 625 ppM) and lasted 104 weeks. Increased incidences of hemangiosarcomas of the heart and lung neoplasia were observed in males exposed to 62.5 ppM BD, while females had increased lung neoplasia even at the 6.25 ppM exposure level. Early deaths from lymphomas were again observed at the high exposure concentration (625 ppm). A noncancer toxicity observed in mice was a macrocytic, megaloblastic anemia.

  9. Transport of DESY 1.3 GHZ Cryomodule at Fermilab

    McGee, M.W.; Arkan, T.; Borissov, E.; Leibfritz, J.; Schappert, W.; /Fermilab; Barbanotti, S.; /LASA, Segrate /INFN, Milan


    In an exchange of technology agreement, Deutsches Elektron-Synchrotron (DESY) Laboratory in Hamburg Germany has provided a 1.3 GHz cryomodule 'kit' to Fermilab. The cryomodule components (qualified dressed cavities, cold mass parts, vacuum vessel, etc.) sent from Germany in pieces were assembled at Fermilab's Cryomodule Assembly Facility (CAF). The cavity string was assembled at CAF-MP9 Class 10 cleanroom and then transported to CAF-ICB cold mass assembly area via a flatbed air ride truck. Finite Element Analysis (FEA) studies were implemented to define location of instrumentation for initial cold mass transport, providing modal frequencies and shapes. Subsequently, the fully assembled cryomodule was transported to the SRF Accelerator Test Facility at New Muon Lab (NML). Internal geophones (velocity sensors) were attached during the coldmass assembly for transport (warm) and operational (cold) measurements. A description of the isolation system that maintained alignment during transport and protected fragile components is provided. Shock and vibration measurement results of each transport and modal analysis are discussed.

  10. A 1.3 cm Line Survey toward Orion KL

    Gong, Y; Thorwirth, S; Spezzano, S; Menten, K M; Walmsley, C M; Wyrowski, F; Mao, R Q; Klein, B


    Orion KL has served as a benchmark for spectral line searches throughout the (sub)millimeter regime. The main goal is to systematically study spectral characteristics of Orion KL in the 1.3 cm band. We carried out a spectral line survey (17.9 GHz to 26.2 GHz) with the Effelsberg-100 m telescope towards Orion KL. We find 261 spectral lines, yielding an average line density of about 32 spectral features per GHz above 3$\\sigma$. The identified lines include 164 radio recombination lines (RRLs) and 97 molecular lines. A total of 23 molecular transitions from species known to exist in Orion KL are detected for the first time in the interstellar medium. Non-metastable 15NH3 transitions are detected in Orion KL for the first time. Based on the velocity information of detected lines and the ALMA images, the spatial origins of molecular emission are constrained and discussed. A narrow feature is found in SO2 ($8_{1,7}-7_{2,6}$), possibly suggesting the presence of a maser line. Column densities and fractional abundanc...

  11. Centrifugal barrel polishing of 1.3 GHz Nb cavities

    Tamashevich, Yegor; Foster, Brian [DESY, Hamburg (Germany); Hamburg Univ. (Germany); Navitski, Aliaksandr; Steder, Lea; Elsen, Eckhard [DESY, Hamburg (Germany)


    Superconducting radio-frequency (SRF) cavities are the key components of particle accelerators such as the European X-ray Free Electron Laser (XFEL, under construction) and the planned future International Linear Collider (ILC). Steady progress in surface treatment techniques of SRF cavities in both the achievable quality factor Q and the accelerating electric field Eacc makes new accelerators and ambitious projects feasible. One of the alternative surface preparation techniques which is actually being explored is centrifugal barrel polishing (CBP) pioneered at KEK in Japan in mid-nineties by T. Hiuchi et al. CBP is a mechanical polishing of cavities and results in around 10 x smaller surface roughness and mirror-like surface as compared to chemistry alone. Q and E{sub acc} are expected to be at least as high as for chemically treated cavities. CBP eliminates the bulk chemistry and has the potential to completely replace the chemistry. The University of Hamburg is installing a CBP machine to study it as a cavity preparation and repair technique for 9-cell 1.3 GHz SRF cavities at the Deutsche Elektronen-Synchrotron (DESY). The setup and first commissioning tests will be presented and discussed.

  12. 1,3-Diphenylisobenzofuran: a Model Chromophore for Singlet Fission

    Johnson, Justin C [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Michl, Josef [University of Colorado; Academy of Sciences of the Czech Republic


    In this review we first provide an introductory description of the singlet fission phenomenon and then describe the ground and electronically excited states of the parent 1,3-diphenylisobenzofuran chromophore (1) and about a dozen of its derivatives. A discussion of singlet fission in thin polycrystalline layers of these materials follows. The highest quantum yield of triplet formation by singlet fission, 200% at 80 K, is found in one of the two known crystal modification of the parent. In the other modification and in many derivatives, excimer formation competes successfully and triplet yields are low. A description of solution photophysics of covalent dimers is described in the next section. Triplet yields are very low, but interesting phenomena are uncovered. One is an observation of a separated-charges (charge-transfer) intermediate in highly polar solvents. The other is an observation of excitation isomerism in both singlet and triplet states, where in one isomer the excitation is delocalized over both halves of the covalent dimer, whereas in the other it is localized on one of the halves. In the last section we present the operation of a simple device illustrating the use of triplets generated by singlet fission for charge separation.

  13. Reviews on the synthesis method of layered Li[Ni1/3Co1/3Mn1/3]O2 as cathode material for lithium ion batteries%层状Li[Ni1/3CO1/3Mn1/3] O2锂离子电池正极材料制备方法的研究进展

    马丽; 邓超; 孙言虹; 尚雨


    层状结构Li[Ni1/3Co1/3Mn1/3]O2是目前国内外锂电池正极材料的研究热点.制备这种三元系材料的方法是热点中的重点.本文主要综述了不同的制备方法以及这些方法的简单对比,并探讨了Li[Ni1/3Co1/3Mn1/3]O2的应用前景.%Layered structure of Li [Ni1/3Co1/3Mn1/3]O2 at home and abroad is the research hotspot of cathode materials for lithium ion batteries. Preparation of this three yuan of material is key hot in the. This paper mainly reviews the different preparation method and the method of simple comparison, and to explore the Li[Ni1/3Co1/3Mn1/3]O2 application prospect.

  14. Zn-Doped LiNi1/3Co1/3Mn1/3O2 Composite as Cathode Material for Lithium Ion Battery: Preparation, Characterization, and Electrochemical Properties

    Han Du


    Full Text Available Zn-doped LiNi1/3Co1/3Mn1/3O2 composite, Li(Ni1/3Co1/3Mn1/31–xZnxO2 (x = 0.02; 0.05; 0.08, is synthesized by the sol-gel method. The crystal structure, morphology, and electrochemical performance are investigated via X-ray diffraction (XRD, scanning electron microscope (SEM, cyclic voltammetry (CV, and constant current charge/discharge experiment. The result reveals that Zn-doping cathode material can reach the initial charge/discharge capacity of 188.8/162.9 mAh·g−1 for Li(Ni1/3Co1/3Mn1/30.98Zn0.02O2 and 179.0/154.1 mAh·g−1 for Li(Ni1/3Co1/3Mn1/30.95Zn0.05O2 with the high voltage of 4.4 V at 0.1 C. Furthermore, the capacity retention of Li(Ni1/3Co1/3Mn1/30.98Zn0.02O2 is 95.1% at 0.5 C after 50 cycles at room temperature. The improved electrochemical properties of Zn-doped LiNi1/3Co1/3Mn1/3O2 are attributed to reduced electrode polarization, enhanced capacity reversibility, and excellent cyclic performance.

  15. Ovine ruminal microbes are capable of biotransforming hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX).

    Eaton, H L; De Lorme, M; Chaney, R L; Craig, A M


    Bioremediation is of great interest in the detoxification of soil contaminated with residues from explosives such as hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Although there are numerous forms of in situ and ex situ bioremediation, ruminants would provide the option of an in situ bioreactor that could be transported to the site of contamination. Bovine rumen fluid has been previously shown to transform 2,4,6-trinitrotoluene (TNT), a similar compound, in 4 h. In this study, RDX incubated in whole ovine rumen fluid was nearly eliminated within 4 h. Whole ovine rumen fluid was then inoculated into five different types of media to select for archaeal and bacterial organisms capable of RDX biotransformation. Cultures containing 30 μg mL(-1) RDX were transferred each time the RDX concentration decreased to 5 μg mL(-1) or less. Time point samples were analyzed for RDX biotransformation by HPLC. The two fastest transforming enrichments were in methanogenic and low nitrogen basal media. After 21 days, DNA was extracted from all enrichments able to partially or completely transform RDX in 7 days or less. To understand microbial diversity, 16S rRNA-gene-targeted denaturing gradient gel electrophoresis (DGGE) fingerprinting was conducted. Cloning and sequencing of partial 16S rRNA fragments were performed on both low nitrogen basal and methanogenic media enrichments. Phylogenetic analysis revealed similar homologies to eight different bacterial and one archaeal genera classified under the phyla Firmicutes, Actinobacteria, and Euryarchaeota. After continuing enrichment for RDX degraders for 1 year, two consortia remained: one that transformed RDX in 4 days and one which had slowed after 2 months of transfers without RDX. DGGE comparison of the slower transforming consortium to the faster one showed identical banding patterns except one band. Homology matches to clones from the two consortia identified the same uncultured Clostridia genus in both; Sporanaerobacter

  16. Genetic toxicity of 1,3-butadiene and styrene.

    Norppa, H; Sorsa, M


    1,3-Butadiene and styrene (vinyl benzene) are indirect genotoxins, which require metabolic activation to an epoxide form in order to bind covalently to DNA. Styrene 7,8-oxide, the active metabolite of styrene, is a carcinogen in rodents and has been shown to be genotoxic in most in-vitro test systems and at various genetic endpoints. The few studies available on the genotoxicity of styrene 7,8-oxide in vivo have yielded negative or (in mice) weakly positive results. Styrene is not usually genotoxic in vitro in assays employing a microsomal preparation from rat liver for metabolic activation, but positive effects have been obtained when other sources of metabolic activation, such as human erythrocytes, were provided. In vivo, styrene has been found repeatedly to be weakly genotoxic in the assay for sister chromatid exchange, especially in mice. Cytogenetic damage (usually chromosomal aberrations) has been reported in many studies of workers, mainly from the reinforced plastics industry where ambient concentrations of styrene may be high (50-100 ppm), while most negative findings are associated with exposure to lower levels. Butadiene is metabolized to two reactive forms, 1,2-epoxy-3-butene and further to 1,2:3,4-diepoxybutane, both of which are genotoxic in various test systems in vitro. The lowest effective dose of the latter is 1-2 orders of magnitude higher than that of the respective monoepoxide. Butadiene itself has not been tested extensively for genotoxicity in vitro. A species-specific difference in the responses of mice and rats at various cytogenetic end-points is seen in vivo, the lowest effective concentrations in rats being clearly higher than those in mice.(ABSTRACT TRUNCATED AT 250 WORDS)

  17. Polar switching in trialkylbenzene-1,3,5-tricarboxamides.

    Fitié, Carel F C; Roelofs, W S Christian; Magusin, Pieter C M M; Wübbenhorst, Michael; Kemerink, Martijn; Sijbesma, Rint P


    The hydrogen-bonded hexagonal columnar LC (Col(hd)) phases formed by benzene-1,3,5-tricarboxamide (BTA) derivatives can be aligned uniformly by an electric field and display switching behavior with a high remnant polarization. The polar switching in three symmetrically substituted BTAs with alkyl chains varying in length between 6 and 18 carbon atoms (C6, C10, and C18) was investigated by electro-optical switching experiments, dielectric relaxation spectroscopy (DRS), and solid-state NMR. The goal was to characterize ferroelectric properties of BTA-based columnar LCs, which display a macroscopic axial dipole moment due to the head-to-tail stacking of hydrogen-bonded amides. The Col(hd) phase of all three BTAs can be aligned uniformly by a dc field ∼30 V/μm. Moreover, C10 and C18 display extrinsic polar switching characterized by a remnant polarization and coercive field of 1-2 μC/cm(2) and 20-30 V/μm, respectively. In the absence of an external field, the polarization is lost in 1-1000 s, depending on device details and temperature. DRS revealed a columnar glass transition in the low-temperature region of the LC phase related to collective vibrations in the hydrogen-bonded columns that freeze out below 41-54 °C. At higher temperatures, a relaxation process is present originating from the collective reorientation of amide groups along the column axis (inversion of the macrodipole). Matching activation energies suggest that the molecular mechanism underlying the polar switching and the R-processes is identical. These results illustrate that LC phases based on BTAs offer the unique possibility to integrate polarization with other functionalities in a single nanostructured material.

  18. Crystal structure of 1,3-bis(4-methylbenzyl-1H-1,3-benzimidazol-3-ium bromide monohydrate

    Sevim Türktekin Çelikesir


    Full Text Available In the title hydrated symetrically substituted 1,3-bis(4-methylbenzylbenzimidazolium salt, C23H23N2+·Br−·H2O, the dihedral angles between the benzimidazole ring system (r.m.s. deviation = 0.003 Å and the pendant benzene rings are 73.18 (16 and 77.52 (16°. Both benzene rings lie to the same side of the benzimidazole ring system, giving the cation an overall U-shape. In the crystal, the cation is linked to the water molecule by a short C—H...O hydrogen bond and the water molecule forms O—H...Br hydrogen bonds. Together, these interactions lead to [010] chains. The packing is consolidated by C—H...Br hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid distances = 3.5401 (17 and 3.8815 (18 Å], generating a three-dimensional network.

  19. Benzene-1,3,5-tri-carb-oxy-lic acid-pyridinium-2-olate (1/3).

    Campos-Gaxiola, José J; Zamora Falcon, Felipe; Corral Higuera, Ramón; Höpfl, Herbert; Cruz-Enríquez, Adriana


    The asymmetric unit of the title compound, C9H6O6·3C5H5NO, contains one benzene-1,3,5-tri-carb-oxy-lic acid mol-ecule (BTA) and three pyridin-2-ol mol-ecules each present in the zwitterion form. In the crystal, these entities are linked through O-H⋯O(-) and N(+)-H⋯O(-) hydrogen bonds, forming sheets parallel to (10-1). These layers contain macrocyclic rings of composition [BTA]2[pyol]6 and with graph-set notation R (6) 8(44), which are stacked along c through π-π inter-actions [inter-centroid distances = 3.536 (2)-3.948 (3) Å]. They are inter-connected by N(+)-H⋯O(-) hydrogen-bonded chains of pyridin-2-ol mol-ecules running parallel to c, forming a three-dimensional network. There are also C-H⋯O hydrogen bonds present which reinforce the three-dimensional structure.

  20. Diaquabis(propane-1,3-diaminenickel(II bis(propane-1,3-diaminedisulfatonickelate(II

    Julia A. Rusanova


    Full Text Available The ionic NiII title complex, [Ni(C3H10N22(H2O2][Ni(SO42(C3H10N22], is built up of [Ni(dipr2(H2O2]2+ complex cations and [Ni(dipr2(SO42]2− complex anions (dipr is propane-1,3-diamine. Both NiII atoms display a slightly distorted octahedral coordination and are located on inversion centers. There are several types of hydrogen-bonding interactions, which connect complex cations and anions into a two-dimensional network parallel to (010. Hydrogen bonds formed by the axially coordinated water molecule of the complex cation and one of the O atoms of the sulfate groups of the complex anion (first type link them into chains along the c axis. These chains are linked to each other through hydrogen bonds formed by an O atom (second type of the SO4 groups and NH2 groups of the ligand of the complex cations from neighboring chains, forming a two-dimensional hydrogen-bonded net perpendicular to the b axis. The third type of O atoms of the sulfate groups of the complex anion are also linked into chains by a combination of both previously described types of H-atom connections.

  1. Quantitation of DNA Adducts Induced by 1,3-Butadiene

    Sangaraju, Dewakar; Villalta, Peter W.; Wickramaratne, Susith; Swenberg, James; Tretyakova, Natalia


    Human exposure to 1,3-butadiene (BD) present in automobile exhaust, cigarette smoke, and forest fires is of great concern because of its potent carcinogenicity. The adverse health effects of BD are mediated by its epoxide metabolites such as 3,4-epoxy-1-butene (EB), which covalently modify genomic DNA to form promutagenic nucleobase adducts. Because of their direct role in cancer, BD-DNA adducts can be used as mechanism-based biomarkers of BD exposure. In the present work, a mass spectrometry-based methodology was developed for accurate, sensitive, and precise quantification of EB-induced N-7-(1-hydroxy-3-buten-2-yl) guanine (EB-GII) DNA adducts in vivo. In our approach, EB-GII adducts are selectively released from DNA backbone by neutral thermal hydrolysis, followed by ultrafiltration, offline HPLC purification, and isotope dilution nanoLC/ESI+-HRMS3 analysis on an Orbitrap Velos mass spectrometer. Following method validation, EB-GII lesions were quantified in human fibrosarcoma (HT1080) cells treated with micromolar concentrations of EB and in liver tissues of rats exposed to sub-ppm concentrations of BD (0.5-1.5 ppm). EB-GII concentrations increased linearly from 1.15 ± 0.23 to 10.11 ± 0.45 adducts per 106 nucleotides in HT1080 cells treated with 0.5-10 μM DEB. EB-GII concentrations in DNA of laboratory rats exposed to 0.5, 1.0, and 1.5 ppm BD were 0.17 ± 0.05, 0.33 ± 0.08, and 0.50 ± 0.04 adducts per 106 nucleotides, respectively. We also used the new method to determine the in vivo half-life of EB-GII adducts in rat liver DNA (2.20 ± 0.12 d) and to detect EB-GII in human blood DNA. To our knowledge, this is the first application of nanoLC/ESI+-HRMS3 Orbitrap methodology to quantitative analysis of DNA adducts in vivo.

  2. A novel process for recycling and resynthesizing LiNi1/3Co1/3Mn1/3O2 from the cathode scraps intended for lithium-ion batteries.

    Zhang, Xihua; Xie, Yongbing; Cao, Hongbin; Nawaz, Faheem; Zhang, Yi


    To solve the recycling challenge for aqueous binder based lithium-ion batteries (LIBs), a novel process for recycling and resynthesizing LiNi1/3Co1/3Mn1/3O2 from the cathode scraps generated during manufacturing process is proposed in this study. Trifluoroacetic acid (TFA) is employed to separate the cathode material from the aluminum foil. The effects of TFA concentration, liquid/solid (L/S) ratio, reaction temperature and time on the separation efficiencies of the cathode material and aluminum foil are investigated systematically. The cathode material can be separated completely under the optimal experimental condition of 15vol.% TFA solution, L/S ratio of 8.0 mL g(-1), reacting at 40°C for 180 min along with appropriate agitation. LiNi1/3Co1/3Mn1/3O2 is successfully resynthesized from the separated cathode material by solid state reaction method. Several kinds of characterizations are performed to verify the typical properties of the resynthesized LiNi1/3Co1/3Mn1/3O2 powder. Electrochemical tests show that the initial charge and discharge capacities of the resynthesized LiNi1/3Co1/3Mn1/3O2 are 201 mAh g(-)(1) and 155.4 mAh g(-1) (2.8-4.5 V, 0.1C), respectively. The discharge capacity remains at 129 mAh g(-1) even after 30 cycles with a capacity retention ratio of 83.01%. Copyright © 2014 Elsevier Ltd. All rights reserved.

  3. Synthesis of Novel 2,5-Disubstituted-1,3,4-thiadiazoles Clubbed 1,2,4-Triazole, 1,3,4-Thiadiazole, 1,3,4-Oxadiazole and/or Schiff Base as Potential Antimicrobial and Antiproliferative Agents

    Nadjet Rezki


    Full Text Available In the present study, a new series of 2,5-disubstituted-1,3,4-thiadiazole tethered 1,2,4-triazole, 1,3,4-thiadiazole, 1,3,4-oxadiazole and Schiff base derivatives were synthesized and characterized by IR, 1H-NMR, 13C-NMR, MS and elemental analyses. All compounds were screened for their antibacterial, antifungal and antiproliferative activity. Some of the synthesized derivatives have displayed promising biological activity.

  4. A novel process for recycling and resynthesizing LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} from the cathode scraps intended for lithium-ion batteries

    Zhang, Xihua [National Engineering Laboratory for Hydrometallurgical Cleaner Production Technology, Beijing 100190 (China); Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190 (China); Beijing Engineering Research Center of Process Pollution Control, Beijing 100190 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Xie, Yongbing, E-mail: [National Engineering Laboratory for Hydrometallurgical Cleaner Production Technology, Beijing 100190 (China); Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190 (China); Beijing Engineering Research Center of Process Pollution Control, Beijing 100190 (China); Cao, Hongbin, E-mail: [National Engineering Laboratory for Hydrometallurgical Cleaner Production Technology, Beijing 100190 (China); Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190 (China); Beijing Engineering Research Center of Process Pollution Control, Beijing 100190 (China); Nawaz, Faheem [National Engineering Laboratory for Hydrometallurgical Cleaner Production Technology, Beijing 100190 (China); Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190 (China); Beijing Engineering Research Center of Process Pollution Control, Beijing 100190 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhang, Yi [National Engineering Laboratory for Hydrometallurgical Cleaner Production Technology, Beijing 100190 (China); Key Laboratory of Green Process and Engineering, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190 (China); Beijing Engineering Research Center of Process Pollution Control, Beijing 100190 (China)


    Highlights: • A simple process to recycle cathode scraps intended for lithium-ion batteries. • Complete separation of the cathode material from the aluminum foil is achieved. • The recovered aluminum foil is highly pure. • LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} is directly resynthesized from the separated cathode material. - Abstract: To solve the recycling challenge for aqueous binder based lithium-ion batteries (LIBs), a novel process for recycling and resynthesizing LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} from the cathode scraps generated during manufacturing process is proposed in this study. Trifluoroacetic acid (TFA) is employed to separate the cathode material from the aluminum foil. The effects of TFA concentration, liquid/solid (L/S) ratio, reaction temperature and time on the separation efficiencies of the cathode material and aluminum foil are investigated systematically. The cathode material can be separated completely under the optimal experimental condition of 15 vol.% TFA solution, L/S ratio of 8.0 mL g{sup −1}, reacting at 40 °C for 180 min along with appropriate agitation. LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} is successfully resynthesized from the separated cathode material by solid state reaction method. Several kinds of characterizations are performed to verify the typical properties of the resynthesized LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} powder. Electrochemical tests show that the initial charge and discharge capacities of the resynthesized LiNi{sub 1/3}Co{sub 1/3}Mn{sub 1/3}O{sub 2} are 201 mAh g{sup −1} and 155.4 mAh g{sup −1} (2.8–4.5 V, 0.1 C), respectively. The discharge capacity remains at 129 mAh g{sup −1} even after 30 cycles with a capacity retention ratio of 83.01%.

  5. Leaching process for recovering valuable metals from the LiNi1/3Co1/3Mn1/3O2 cathode of lithium-ion batteries.

    He, Li-Po; Sun, Shu-Ying; Song, Xing-Fu; Yu, Jian-Guo


    In view of the importance of environmental protection and resource recovery, recycling of spent lithium-ion batteries (LIBs) and electrode scraps generated during manufacturing processes is quite necessary. An environmentally sound leaching process for the recovery of Li, Ni, Co, and Mn from spent LiNi1/3Co1/3Mn1/3O2-based LIBs and cathode scraps was investigated in this study. Eh-pH diagrams were used to determine suitable leaching conditions. Operating variables affecting the leaching efficiencies for Li, Ni, Co, and Mn from LiNi1/3Co1/3Mn1/3O2, such as the H2SO4 concentration, temperature, H2O2 concentration, stirring speed, and pulp density, were investigated to determine the most efficient conditions for leaching. The leaching efficiencies for Li, Ni, Co, and Mn reached 99.7% under the optimized conditions of 1M H2SO4, 1vol% H2O2, 400rpm stirring speed, 40g/L pulp density, and 60min leaching time at 40°C. The leaching kinetics of LiNi1/3Co1/3Mn1/3O2 were found to be significantly faster than those of LiCoO2. Based on the variation in the weight fraction of the metal in the residue, the "cubic rate law" was revised as follows: θ(1-f)(1/3)=(1-kt/r0ρ), which could characterize the leaching kinetics optimally. The activation energies were determined to be 64.98, 65.16, 66.12, and 66.04kJ/mol for Li, Ni, Co, and Mn, respectively, indicating that the leaching process was controlled by the rate of surface chemical reactions. Finally, a simple process was proposed for the recovery of valuable metals from spent LiNi1/3Co1/3Mn1/3O2-based LIBs and cathode scraps. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. 1,3-Dipolar cycloaddition of azomethine ylide from Phtaloylimidophenylalanyl-2-hydroxymethylaziridine1,3-Dipolar cycloaddition of azomethine ylide from Phtaloylimidophenylalanyl-2-hydroxymethylaziridine

    Assia Keniche; Wassila Drici; Mohamed Zakaria Slimani; Abdelmoumen Mezrai; Joseph Kajima Mulengi


    Phtaloylimidophenylalanyl-2-hydroxymethylaziridine has been used as a starting material to yield azomethine ylide through thermal opening and was then involved into 1,3-dipolar cycloaddition reactions...

  7. Synthesis and Characterization of Mg_3(PO_4)_2-coated Li_(1.05)Ni_(1/3)Mn_(1/3)Co_(1/3)O_2 Cathode Material for Li-ion Battery

    CHEN Yuhong; TANG Zhiyuan; ZHANG Guoqing; ZHANG Xuemei; CHEN Ruizhen; LIU Yuangang; LIU Qiang


    Mg_3(PO_4)_2-coated Li_(1.05)Ni_(1/3)Mn_(1/3)Co_(1/3)O_2 cathode materials were synthesized via co-precipitation method.The morphology,structure,electrochemical performance and thermal stability were characterized by scanning electron microscopy(SEM),X-ray diffraction(XRD),cyclic voltammetry(CV),electrochemical impedance spectroscopy(EIS),charge/discharge cycling and differential scanning calorimeter(DSC).SEM analysis shows that Mg_3(PO_4)_2-coating changes the morphologies of their particles and increases the grains size.XRD and CV results show that Mg_3(PO_4)_2-coating powder is homogeneous and has better layered structure than the bare one. Mg_3(PO_4)_2-coating improved high rate discharge capacity and cycle-life performance.The reason why the cycling performance of Mg_3(PO_4)_2-coated sample at 55℃was better than that of room temperature was the increasing of lithium-ion diffusion rate and charge transfer rate with temperature rising. Mg_3(PO_4)_2-coating improved the cathode thermal stability,and the result was consistent with thermal abuse tests using Li-ion cells:the Mg_3(PO_4)_2 coated Li_(1.05)Ni_(1/3)Mn_(1/3)Co_(1/3)O_2 cathode did not exhibit thermal runaway with smoke and explosion,in contrast to the cells containing the bare Li_(1.05)Ni_(1/3)Mn_(1/3)Co_(1/3)O_2.

  8. Synthesis and performance of Li[(Ni1/3Co1/3Mn1/3)(1-x)Mgx]O2 prepared from spent lithium ion batteries.

    Weng, Yaqing; Xu, Shengming; Huang, Guoyong; Jiang, Changyin


    To reduce cost and secondary pollution of spent lithium ion battery (LIB) recycling caused by complicated separation and purification, a novel simplified recycling process is investigated in this paper. Removal of magnesium is a common issue in hydrometallurgy process. Considering magnesium as an important additive in LIB modification, tolerant level of magnesium in leachate is explored as well. Based on the novel recycling technology, Li[(Ni(1/3)Co(1/3)Mn(1/3))(1-x)Mg(x)]O(2) (0 ≤ x ≤ 0.05) cathode materials are achieved from spent LIB. Tests of XRD, SEM, TG-DTA and so on are carried out to evaluate material properties. Electrochemical test shows an initial charge and discharge capacity of the regenerated LiNi(1/3)Co(1/3)Mn(1/3)O(2) to be 175.4 mAh g(-1) and 152.7 mAh g(-1) (2.7-4.3 V, 0.2C), respectively. The capacity remains 94% of the original value after 50 cycles (2.7-4.3 V, 1C). Results indicate that presence of magnesium up to x=0.01 has no significant impact on overall performance of Li[(Ni(1/3)Co(1/3)Mn(1/3))(1-x)Mg(x)]O(2). As a result, magnesium level as high as 360 mg L(-1) in leachate remains tolerable. Compared with conventional limitation of magnesium content, the elimination level of magnesium exceeded general impurity-removal requirement. Copyright © 2012 Elsevier B.V. All rights reserved.

  9. Poly(,'-dibromo--ethyl-benzene-1,3-disulphonamide) and ,,','-tetrabromobenzene-1,3-disulphonamide as novel catalysts for synthesis of quinoxaline derivatives

    Ramin Ghorbani-Vaghei; Somaye Hajinazari


    Poly(,'-dibromo--ethyl-benzene-1,3-disulphonamide) [PBBS] and ,,','-tetrabromobenzene-1,3-disulphonamide [TBBDA] were used as efficient catalysts for the synthesis of quinoxaline derivatives in excellent yields from 1,2-diamines and 1,2-dicarbonyls under aqueous and solvent-free conditions.

  10. Methylene acetal formation from 1,2- and 1,3-diols using an O,S-acetal, 1,3-dibromo-5,5-dimethylhydantoin, and BHT.

    Maegawa, Tomohiro; Koutani, Yasuyuki; Otake, Kazuki; Fujioka, Hiromichi


    A mild and efficient method for formation of methylene acetals from 1,2- and 1,3-diols using methoxymethylphenylsulfide, 1,3-dibromo-5,5-dimethylhydantoin (DBDMH), and dibutylhydroxytoluene (BHT) is described. The use of BHT in this process suppresses side reactions and enables high-yielding formation of methylene acetals of various diols, including carbohydrate-type substrates.

  11. Long-Term Selenium-Deficient Diet Induces Liver Damage by Altering Hepatocyte Ultrastructure and MMP1/3 and TIMP1/3 Expression in Growing Rats.

    Han, Jing; Liang, Hua; Yi, Jianhua; Tan, Wuhong; He, Shulan; Wang, Sen; Li, Feng; Wu, Xiaofang; Ma, Jing; Shi, Xiaowei; Guo, Xiong; Bai, Chuanyi


    The effects of selenium (Se)-deficient diet on the liver were evaluated by using growing rats which were fed with normal and Se-deficient diets, respectively, for 109 days. The results showed that rats fed with Se-deficient diet led to a decrease in Se concentration in the liver, particularly among male rats from the low-Se group. This causes alterations to the ultrastructure of hepatocytes with condensed chromatin and swelling mitochondria observed after low Se intake. Meanwhile, pathological changes and increased fibrosis in hepatic periportal were detected by hematoxylin and eosin and Masson's trichrome staining in low-Se group. Furthermore, through immunohistochemistry (IHC) staining, higher expressions of metalloproteinases (MMP1/3) and their tissue inhibitors of metalloproteinases (TIMP1/3) were observed in the hepatic periportal of rats from the low-Se group. However, higher expressions of MMP1/3 and lower expressions of TIMP1/3 were detected in hepatic central vein and hepatic sinusoid. In addition, upregulated expressions of MMP1/3 and downregulated expressions of TIMP1/3 at the messenger RNA (mRNA) and protein levels also appeared to be relevant to low Se intake. In conclusion, Se-deficient diet could cause low Se concentration in the liver, alterations of hepatocyte ultrastructure, differential expressions of MMP1/3 and TIMP1/3 as well as fibrosis in the liver hepatic periportal.

  12. Efficient Synthesis of Complex Bridged 1,3-Oxazabicycles via Reactions of N-Alkyl-1,10-phenanthrolinium Halides with Cyclic 1,3-Diketones

    WU Ping; HUI Li; GAO Xing; YAN Chao-guo


    Complex bridged 1,3-oxazabicycles and 1,4-disubstituted 1,10-phenanthroline derivatives were efficiently prepared by the reactions of N-methyl or N-benzylphenanthrolinium halides with cyclic 1,3-dicarbonyl compounds in a K2CO3/CH3CN system.

  13. Synthesis and electrochemical performance of Na(Fe1/3Ni1/3Mn1/3)O2 as cathode materials for sodium ion batteries%钠离子电池正极材料Na(Fe1/3Ni1/3Mn1/3)O2的制备及电化学性能

    阮艳莉; 胡聪; 郑斌; 刘萍


    采用溶胶-凝胶法合成钠离子电池正极材料Na(Fe1/3Ni1/3Mn1/3)O2,通过扫描电镜、充放电测试等方法,对Na(Fe1/3Ni1/3Mn1/3)O2材料的表面形貌以及电化学性能进行研究,并探索络合剂柠檬酸用量对材料电化学性能的影响.结果表明:当柠檬酸与该材料中过渡金属总摩尔比为1∶1时,合成的Na(Fe1/3Ni1/3Mn1/3)O2材料晶粒分散均匀,粒径均一,颗粒大小约为0.5μm.电化学性能测试表明该产物具有高的放电比容量、优良的循环性能和倍率性能.在10 mA/g的电流密度下首次放电比容量为132.2 mAh/g,25次循环之后容量仍能达到112.2 mAh/g,容量保持率达到84.9%.在1 C的放电倍率下,其放电比容量仍能达到84.1 mAh/g.%Na(Fe1/3Ni1/3Mn1/3)O2 was synthesized by a sol-gel method and the morphology and electrochemical performances of Na(Fe1/3Ni1/3Mn1/3)O2 was investigated by scanning electron microscope and charge-discharge test. The influence of the amount of citric acid on the electrochemical performance of the samples was also discussed. The study showed that the prepared Na (Fe1/3Ni1/3Mn1/3) O2 grains dispersed evenly, and the particle size was relatively uniform about 0.5μm. When the mole ratio of citric acid and the total transition metal equals 1∶1,and these small grains will effectively increase the specific surface area. The electrochemical tests showed that the product displayed a higher discharge capacity,a better cycling performance and rate performance. The initial discharge capacity was 132.2 mAh/g and the capacity retention rate was 84.9%!after 25 cycles at the current density of 10 mA/g. Even at a high discharge rate of 1 C,it still delivered a discharge capacity of 84.1 mAh/g.

  14. Structure and Electrochemistry of LiNi1/3Co1/3-yMyMn1/3O2 (M=Ti, Al, Fe) Positive Electrode Materials

    Wilcox, James; Patoux, Sebastien; Doeff, Marca


    A series of materials based on the LiNi1/3Co1/3-yMyMn1/3O2 (M = Ti,Al,Fe) system has been synthesized and examined structurally and electrochemically. It is found that the changes in electrochemical performance depend highly on the nature of the substituting atom and its effect on the crystal structure. Substitution with small amounts of Ti4+ (y = 1/12) leads to the formation of a high-capacity and high-rate positive electrode material. Iron substituted materials suffer from an increased antisite defect concentration and exhibit lower capacities and poor rate capabilities. Single-phase materials are found for LiNi1/3Co1/3-yAlyMn1/3O2 when y<_ 1/4 and all exhibit decreased capacities when cycled to 4.3 V. However, an increase in rate performance and cycle stability upon aluminum substitution is correlated with an improved lamellar structure.

  15. Preparation of Li[Ni1/3Co1/3Mn1/3]O2 powders for cathode material in secondary battery by solid-state method

    PARK Sook Hee; KANG Chan Hyoung


    Employing Li2CO3, NiO, Co3O4, and MnCO3 powders as starting materials, Li[Ni1/3Co1/3Mn1/3]O2 was synthesized by solid-state reaction method.Various grinding aids were applied during milling in order to optimize the synthesis process.After successive heat treatments at 650 and 950 ℃, the prepared powders were characterized by X-ray diffraction (XRD) analysis, scanning electron microscopy, and transmission electron microscopy.The powders prepared by adding salt (NaCl) as grinding aid exhibit a clear R3m layer structure.The powders by other grinding aids like heptane show some impurity peaks in the XRD pattern.The former powders show a uniform particle size distribution of less than 1 μm average size while the latter shows a wide distribution ranging from 1 to 10 μm.Energy dispersive X-ray (EDX) analysiss show that the ratio of Ni, Co, and Mn content in the powder is approximately 1/3, 1/3, and 1/3, respecively.The EDX data indicate no incorporation of sodium or chlorine into the powders.Charge-discharge tests gave an initial discharge capacity of 160 mAh·g-1 for the powders with NaCl addition while 70 mAh·g-1 for the powders with heptane.

  16. 1,3,5-Triethylbenzene Transformation Reactions Compared to Its Transalkylation Reaction with Ethylbenzene

    Akhtar, M. Naseem


    The transalkylation of 1,3,5-triethylbenzene (1,3,5-TEB) with ethylbenzene (EB) has been studied over USYtype catalysts using a riser simulator that mimics the operation of a fluidized-bed reactor. The reaction mixture EB and 1,3,5-TEB was used at a molar ratio of 1:1, which is equivalent to 40:60 wt % of EB/1,3,5-TEB, respectively. The reaction temperature was varied from 350 to 500 °C with a time on stream ranging from 3-15 s. The effect of reaction conditions on 1,3,5-TEB conversion, DEB selectivity, and isomerization of 1,3,5-TEB is reported. The transalkylation of 1,3,5-TEB with EB has been compared to the transformation reaction of pure 1,3,5-TEB and EB. The experimental results have revealed that reactivity of 1,3,5-TEB and selectivity of DEB is increased during the transalkylation reaction (EB + 1,3,5-TEB) as compared to the transformation reaction of pure EB or 1,3,5-TEB. The 1,3,5-TEB undergoes isomerization and a cracking reaction to produce DEB and EB but does not undergo any appreciable disproportionation reaction. The isomerization of 1,3,5-TEB is more active at low temperatures, while cracking is more active at high temperatures. © 2009 American Chemical Society.

  17. Kailua-Kona, Hawaii 1/3 arc-second DEM

    National Oceanic and Atmospheric Administration, Department of Commerce — The 1/3-second Kailua-Kona Hawaii Elevation Grid provides bathymetric data in ASCII raster format of 1/3-second resolution in geographic coordinates. This grid is...

  18. 爆燃法制备纳米LiNi1/3Co1/3Mn1/3O2正极材料%Defiagration Synthesis of Nanocrystalline LiNi1/3Co1/3Mn1/302 Cathode Materials

    李节宾; 徐友龙; 杜显峰; 丁茂元


    The homogenous precursor has been prepared using a mixed aqueous solution of Ni(NO3)2·6H2O, Co(NO3)2 6H2O, Mn(NO3)2 and LiNO3 as metal sources and citric acid as chelating agent and fuel. The nanocrystalline LiNi1/3Co1/3 Mn1/3O2 powder was rapidly synthesized by deflagrating the dried precursor in oxygen. The annealed LiNi1/3Co1/3ln1/3O2 powder was mainly consisted of particle agglomerates with the primary particles size of 100~300 nm. The high initial capacities of 208.0 mAh·g-1 (2.8~4.6 V) and 173.6 mAh·g-1 (2.8~4.3 V) were discharged at the rate of 0.05 C respectively. Its capacity retentions were 89.3% and 93.4% within the voltage range of 2.8~4.6 V and 2.8~4.3 V at 0. 1 C after 20 cycles respectively.%以Ni(NO)·6HO、Co(NO)·6HO、Mn(NO)和LiNO为金属原料,以柠檬酸为鳌合剂和燃料制备出均一的前驱体.前驱体经干燥后在氧弹中快速爆燃制备出纳米LiNiCoMnO粉体,并生成了高结晶度的LiNiCoMnO材料,其平均粒径约为200nm.将其分别在2.8~4.6V和2.8~4.3V电压范围内以0.05C速率恒流充放电,首次放电比容量分别为208.0mAh·g和173.6mAh·g;以0.1C速率分别在2.8~4.6V和2.8~4.3V电压范围内循环20周后,容量保持率分别为89.3%和93.4%.

  19. Effects of biochar on the emissions, soil distribution, and nematode control of 1,3-dichloropropene

    Application of a rice husk-derived biochar to the surface of a sandy loam soil chamber reduced soil-air emissions of 1,3-dichloropropene (1,3-D) from 42% in a control (no biochar) to 8%. The difference in emissions was due to adsorption of 1,3-D onto the biochar, measured as 32.5%. The remaining 1,3...

  20. 30 CFR 1.3 - Use of letters and acronym MSHA.


    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Use of letters and acronym MSHA. 1.3 Section 1.3 Mineral Resources MINE SAFETY AND HEALTH ADMINISTRATION, DEPARTMENT OF LABOR OFFICIAL EMBLEM AND...; ESTABLISHMENT AND USE OF OFFICIAL EMBLEM § 1.3 Use of letters and acronym MSHA. The letters and acronym MSHA may...

  1. Biodegradation of hexahydro-1,3,5-trinitro-1,3,5-triazine and its mononitroso derivative hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine by Klebsiella pneumoniae strain SCZ-1 isolated from an anaerobic sludge.

    Zhao, Jian-Shen; Halasz, Annamaria; Paquet, Louise; Beaulieu, Chantale; Hawari, Jalal


    In previous work, we found that an anaerobic sludge efficiently degraded hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), but the role of isolates in the degradation process was unknown. Recently, we isolated a facultatively anaerobic bacterium, identified as Klebsiella pneumoniae strain SCZ-1, using MIDI and the 16S rRNA method from this sludge and employed it to degrade RDX. Strain SCZ-1 degraded RDX to formaldehyde (HCHO), methanol (CH3OH) (12% of total C), carbon dioxide (CO(2)) (72% of total C), and nitrous oxide (N2O) (60% of total N) through intermediary formation of methylenedinitramine (O(2)NNHCH(2)NHNO(2)). Likewise, hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX) was degraded to HCHO, CH3OH, and N2O (16.5%) with a removal rate (0.39 micromol. h(-1). g [dry weight] of cells(-1)) similar to that of RDX (0.41 micromol. h(-1). g [dry weight] of cells(-1)) (biomass, 0.91 g [dry weight] of cells. liter(-1)). These findings suggested the possible involvement of a common initial reaction, possibly denitration, followed by ring cleavage and decomposition in water. The trace amounts of MNX detected during RDX degradation and the trace amounts of hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine detected during MNX degradation suggested that another minor degradation pathway was also present that reduced -NO2 groups to the corresponding -NO groups.

  2. 1,3-Propanediol production from crude glycerol from Jatropha biodiesel process.

    Hiremath, Anand; Kannabiran, Mithra; Rangaswamy, Vidhya


    The present report describes production of 1,3-propanediol by Klebsiella pneumoniae ATCC 15380 from crude glycerol from jatropha biodiesel process. Optimization resulted in a yield of up to 56g/L of 1,3-propanediol. A conversion rate of 0.85mol 1,3-propanediol/mol of glycerol has been obtained. Downstream processing to isolate 1,3-propanediol from the fermentation broth resulted in 99.7% pure product with a recovery of 34%. The pure 1,3-propanediol was polymerized with terephthalic acid successfully to yield polytrimethylene terephthalate.

  3. Crystal structure and band structure calculations of Pb1/3TaS2 and Sn1/3NbS2

    Fang, C.M; Wiegers, G.A; Meetsma, A.; de Groot, R.A.; Haas, C

    The crystal structures of Pb1/3TaS2 and Sn1/3NbS2 were determined using single-crystal X-ray diffraction. The space group is P6(3)22 and the unit cell dimensions are: a = 5.759(1), c = 14.813(1)Angstrom and a = 5.778(1), c = 14.394(1)Angstrom, for the Pb and Sn compounds, respectively. The

  4. Role of Nitrogen Limitation in Transformation of RDX (Hexahydro-1,3,5-Trinitro-1,3,5-Triazine) by Gordonia sp. Strain KTR9

    Hancock, Dawn E.; Jung, Carina M.; Eberly, Jed O.; Mohn, William W.; Eltis, Lindsay D.; Crocker, Fiona H.


    The transcriptome of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine)-degrading strain Gordonia sp. strain KTR9 and its glnR mutant were studied as a function of nitrogen availability to further investigate the observed ammonium-mediated inhibition of RDX degradation. The results indicate that nitrogen availability is a major determinant of RDX degradation and xplA gene expression in KTR9. PMID:23275513

  5. A Convenient Method for the Synthesis of 1,3,2-Oxazaphospholidin-[3,2-a]-8-oxo-10-thio(or seleno)-[1,3,2]-benzodiazaphosphorines


    A Convenient method for the synthesis of fused phosphorusheterocycle 1,3,2-oxazaphosphorin-[3,2-a]-8-oxo-10-thio(or seleno)-[1,3,2]-benzodiazaphosphorines was carried out in one pot by the reaction of Tris(diethylamino)phosphine with multifunctional compounds 2-(N-(βor γ-hydroxyl) alkylene) amino-benzamides 1.When PCL3 was used, only chlorinated product was obtained.


    FENG Shengyu; YU Shuqi; LI Shijun; ZHANG Shengyou; CHEN Jianhua; DU Zuodong


    We have shown that some phenylethynylsilicon compounds are good cure crosslinkers of heat-curable silicone rubber(HCSR). In this paper the effects of 1,1,3,3-tetramethyl1,3-diphenylethynyldisiloxane (TMDPDS) as a crosslinker on HCSR were studied. The vulcanizates with fine mechanical properties could be obtained with suitable amounts of TMDPDS. Sol fractions, and crosslinking density of vulcanizates and vulcanization retardation effect of TMDPDS on hydrosilation curing silicone rubber were also discussed.

  7. Determination of lithium and transition metals in Li1 Ni1/3 Co1/3 Mn1/3 O2 (NCM) cathode material for lithium-ion batteries by capillary electrophoresis.

    Vortmann-Westhoven, Britta; Lürenbaum, Constantin; Winter, Martin; Nowak, Sascha


    In this work, we present a novel electrophoretic method that was developed for the determination of lithium and transition metals in LiNi1/3 Co1/3 Mn1/3 O2 cathode material after microwave digestion. The cations in the digested LiNi1/3 Co1/3 Mn1/3 O2 material were separated by CE and the element content was determined by UV/Vis detection. To characterize the precision of the measurements, the RSDs and concentrations were calculated and compared to those obtained with ICP-optical emission spectrometry (ICP-OES). Furthermore, a certified reference material (BCR 176R-fly ash) was investigated for all techniques. For active material components, the LOD and LOQ were determined. The LODs and LOQs for the metals determined by CE were as follows: lithium (LOD/LOQ): 17.41/62.70 μg/L, cobalt (LOD/LOQ): 348.4/1283 μg/L, manganese (LOD/LOQ): 540.2/2095 μg/L, and nickel (LOD/LOQ): 838.0/2982 μg/L. Recovery rates for lithium were in the range of 95-103%. It could be proven that with the new technique, the results for the determination of the lithium content of active material were comparable with those obtained by ICP-OES and ion chromatography. Furthermore, the recovery rates of the transition metals were determined to be between 96 and 110% by CE and ICP-OES.

  8. Biosynthesis of R-(+)-octane-1,3-diol. Crucial role of beta-oxidation in the enantioselective generation of 1,3-diols in stored apples.

    Beuerle, T; Schwab, W


    The biosynthesis of R-octane-1,3-diol and R-5(Z)-octene-1,3-diol, two natural antimicrobial agents in apples and pears, was investigated in stored apples after application of [9,10,12,13-3H]linoleic acid, [9,10,12,13,15,16-3H]linolenic acid, [1-14C]linoleic acid, [U-14C]oleic acid, lipoxygenase-derived metabolites of [9,10,12,13-3H]linoleic acid, 13C18-labeled linoleic acid hydroperoxides, and 2H-labeled octanol derivatives. Analysis of the products and quantification of incorporation and labeling pattern were achieved by high-performance liquid chromatography-radiodetection, capillary gas chromatography (GC)-isotope ratio mass spectrometry, and GC-mass spectrometry analysis. Almost all the applied precursors were partly transformed into R-octane-1,3-diol. Linoleic acid derivatives, still containing the 12,13 cis double bond, and octanol derivatives oxy-functionalized at carbon 3 were the most efficient precursors of the 1,3-diol. The data imply that R-octane-1,3-diol is generated in stored apples in the course of the beta-oxidation from R-3-hydroxy-octanoyl-SCoA originating from 2-cis-octenoyl-SCoA by enoyl-CoA hydratase. In an analogous fashion, R-5(Z)-octene-1,3-diol is formed from the unsaturated intermediate.

  9. Biodegradation of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine and Its Mononitroso Derivative Hexahydro-1-Nitroso-3,5-Dinitro-1,3,5-Triazine by Klebsiella pneumoniae Strain SCZ-1 Isolated from an Anaerobic Sludge


    In previous work, we found that an anaerobic sludge efficiently degraded hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), but the role of isolates in the degradation process was unknown. Recently, we isolated a facultatively anaerobic bacterium, identified as Klebsiella pneumoniae strain SCZ-1, using MIDI and the 16S rRNA method from this sludge and employed it to degrade RDX. Strain SCZ-1 degraded RDX to formaldehyde (HCHO), methanol (CH3OH) (12% of total C), carbon dioxide (CO2) (72% of total...

  10. Adenovirus-mediated expression of pig α(1, 3) galactosyltransferase reconstructs Gal α(1, 3) Gal epitope on the surface of human tumor cells


    Gal α(1,3)Gal(gal epitope)is a carbohydrate epitope and synthesized in large amount by α(1,3)galactosyltransferase [α(1,3)GT] enzyme on the cells of lower mammalian animals such as pigs and mice.Human has no gal epitope due to the inactivation of α(1,3)GT gene but produces a large amount of antibodies(anti-Gal)which recognize Gal α(1,3)Gal structures specifically.In this study,a replicationdeficient recombinant adenoviral vector Ad5sGT containing pig α(1,3)GT cDNA was constructed and characterized.Adenoviral vector-mediated transfer of pig α(1,3)GT gene into human tumor cells such as malignant melanoma A375,stomach cancer SGC-7901,and lung cancer SPC-A-1 was reported for the first time.Results showed that Gal epitope did not increase the sensitivity of human tumor cells to human complement-mediated lysis,although human complement activation and the binding of human IgG and IgM natural antibodies to human tumor cells were enhanced significantly after Ad5sGT transduction.Appearance of gal epitope on the human tumor cells changed the expression of cell surface carbohydrates reacting with Ulex europaeus I(UEA I)lectins,Vicia villosa agglutinin(VVA),Arachis hypogaea agglutinin(PNA),and Glycine max agglutinin(SBA)to different degrees.In addition,no effect of gal epitope on the growth in vitro of human tumor cells was observed in MTT assay.

  11. Preparation of thick-film LiNi1/3Co1/3Mn1/3O2 electrodes by aerosol deposition and its application to all-solid-state batteries

    Iwasaki, Shinya; Hamanaka, Tadashi; Yamakawa, Tomohiro; West, William C.; Yamamoto, Kazuo; Motoyama, Munekazu; Hirayama, Tsukasa; Iriyama, Yasutoshi


    We prepared thick and dense-crystalline LiNi1/3Co1/3Mn1/3O2 (NMC) composite films at room temperature that can work well as cathodes in all-solid-state battery cells. The thick films were fabricated by aerosol deposition using NMC powder (D50 = 10.61 μm) as a source material. Commercially-obtained NMC powder did not form films at all on silicon wafer substrates, and cracking of the substrates was observed. However, a few tens of nanometer coating with amorphous niobium oxide resulted in the deposition of 7 μm-thick crystalline dense composite films. The films were successfully fabricated also on Li+-conductive glass-ceramic sheets with 150 μm in thickness, and all-solid-state batteries were fabricated. The solid-state battery provided a cathode-basis discharge capacity of 152 mAh g-1 (3.0-4.2 V, 0.025 C, 333 K) and repeated charge-discharge cycles for 20 cycles.

  12. A Multi-Component Additive to Improve the Thermal Stability of Li(Ni1/3Co1/3Mn1/3O2-Based Lithium Ion Batteries

    Qingsong Wang


    Full Text Available To improve the safety of lithium ion batteries, a multi-component (MC additive (consisting of vinylene carbonate (VC, 1,3-propylene sulfite (PS and dimethylacetamide (DMAC is used in the baseline electrolyte (1.0 M LiPF6/ethylene carbonate (EC + diethyl carbonate (DEC. The electrolyte with the MC additive is named safety electrolyte. The thermal stabilities of fully charged Li(Ni1/3Co1/3Mn1/3O2 (NCM mixed with the baseline electrolyte and safety electrolyte, respectively, are investigated using a C80 micro-calorimeter. The electrochemical performances of the NCM/baseline electrolyte/Li and NCM/safety electrolyte/Li half cells are evaluated using galvanostatic charge/discharge, cyclic voltammetry and alternating current (AC impedance. The experimental results demonstrate that the fully charged NCM-safety electrolyte system releases less heat and reduces the main sharp exothermic peak value to a great extent, with a reduction of 40.6%. Moreover, the electrochemical performances of NCM/safety electrolyte/Li half cells are not worse, and are almost as good as that of the NCM/baseline electrolyte/Li half cells.

  13. Unconventional EGF-induced ERK1/2-mediated Kv1.3 endocytosis.

    Martínez-Mármol, Ramón; Comes, Núria; Styrczewska, Katarzyna; Pérez-Verdaguer, Mireia; Vicente, Rubén; Pujadas, Lluís; Soriano, Eduardo; Sorkin, Alexander; Felipe, Antonio


    The potassium channel Kv1.3 plays roles in immunity, neuronal development and sensory discrimination. Regulation of Kv1.3 by kinase signaling has been studied. In this context, EGF binds to specific receptors (EGFR) and triggers tyrosine kinase-dependent signaling, which down-regulates Kv1.3 currents. We show that Kv1.3 undergoes EGF-dependent endocytosis. This EGF-mediated mechanism is relevant because is involved in adult neural stem cell fate determination. We demonstrated that changes in Kv1.3 subcellular distribution upon EGFR activation were due to Kv1.3 clathrin-dependent endocytosis, which targets the Kv1.3 channels to the lysosomal degradative pathway. Interestingly, our results further revealed that relevant tyrosines and other interacting motifs, such as PDZ and SH3 domains, were not involved in the EGF-dependent Kv1.3 internalization. However, a new, and yet undescribed mechanism, of ERK1/2-mediated threonine phosphorylation is crucial for the EGF-mediated Kv1.3 endocytosis. Our results demonstrate that EGF triggers the down-regulation of Kv1.3 activity and its expression at the cell surface, which is important for the development and migration of adult neural progenitors.

  14. Preparation and Electrochemical Properties of LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2 Cathode Material by Soft Template Assisted Sol-Gel Method%溶胶凝胶-软模板法制备LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2正极材料及其电化学性能研究

    王海燕; 黄可龙; 刘素琴; 罗燕


    在溶胶凝胶法中引入了软模板十二烷基磺酸钠(SDS)制备了LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2.2正极材料.采用X射线衍射法(XRD),扫描电镜法(SEM),循环伏安法(CV),交流阻抗法(ElS)及充放电测试等手段对材料进行了表征.结果表明,在750℃下煅烧12 h加入或不加SDS都能得到结晶较好具有六方层状a-NaFeO_2结构的LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2.SEM显示引入SDS辅助制备的目标材料颗粒细小.约60-300 nm,分散均匀.部分颗粒呈类球状形貌.而没有添加表面活性剂制备的材料粒径范围约250-600 nm,并且部分颗粒有团聚现象.在2.8-4.3 V(vs Li/Li~+),0.5C倍率下,SDS辅助制备和没有添加表面活性剂制备的材料首次放电比容量分别为136.8、123.4 mAh·g_(-1),50次循环后容量保持率分别为90.3%.73.8%.2C和5C下的充放电测试结果都显示SDS的加入能有效改善材料的倍率性能.归因于颗粒更细小.分散更均匀及较小的晶胞体积.SDS辅助制备的材料电荷传递阻抗远小于无表面活性剂辅助制备的材料是其倍率性能得到明显提高的重要原因.%Soft template(sodium dodecyl sulfonate,SDS)assisted Sol-Gel method was provided in this paper to obtain LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2 cathode material.Related characters of products were investigated by X-ray diffraction (XRD),scanning electron macroscopy(SEM),cyclic voltametry(cv),electrochemical impedance spectroscopy (EIS)and charge-discharge testing.XRD results showed that the samples with SDS and without surfaetant caclined 750℃for 12 h both were indexed to pure LiNi_(1/3)Co_(1/3)Mn_(1/3)O_2 with well hexagonal structure (α-NaFeO_2).As observed by SEM,the particle sizes of those with SDS surfactant and without surfactant were in a range of 60-300 nm and 250-600 nm,respectively.Meanwhile,the particle distribution of that with SDS Was moreuniform than that of without surfactant.It'S also observed that material prepared without surfactant showed some the

  15. Synthesis, photophysical property study of novel fluorescent 4-(1,3-benzoxazol-2-yl)-2-phenylnaphtho[1,2-][1,3]oxazole derivatives and their antimicrobial activity

    Kiran R Phatangare; Bhushan N Borse; Vikas S Padalkar; Vikas S Patil; Vinod D Gupta; Prashant G Umape; N Sekar


    A series of 4-(1,3-benzoxazol-2-yl)-2-phenylnaphtho[1,2-][1,3]oxazole derivatives have been synthesized from intermediate 1-amino-3-(1,3-benzoxazol-2-yl)naphthalen-2-ol. This intermediate was obtained by coupling 3-(1,3-benzoxazol-2-yl)naphthalen-2-ol with 4-sulphobenzenediazonium chloride followed by reduction with sodium dithionate in water at pH 8-9. 3-(1,3-benzoxazol-2-yl)naphthalen-2-ol was synthesized from 3-hydroxynaphthalene-2-carboxylic acid and 2-amino phenol in the presence of PCl3 in chlorobenzene at 130-135°C. All these compounds were characterized by FT-IR, 1H NMR, mass spectral and elemental analysis. The synthesized compounds are fluorescent which absorbs in the range of 296 to 332 nm while emits in the ranges of 368 to 404 nm with excellent quantum yield. All compounds were evaluated for in vitro antibacterial activities against Escherichia coli and Staphylococcus aureus strains and in vitro antifungal activity against Candida albicans and Aspergillus niger strains by using serial dilution method.

  16. New Tolan-type Liquid Crystals with 1,3-Dithiane Ring

    LI,Heng-Feng(李衡峰); LI,Heng-Feng; LIU,Ke-Gang(刘克刚); LIU,Ke-Gang; WANG,Kan(王侃); WANG,Kan; WEN,Jian-Xun(闻建勋); WEN,Jian-Xun


    Two new tolan-type liquid crystalline ( LC ) materials, 2-[4-(4-pentoxypheayl)ethynylphenyl]-5-pentyl-1,3-dithiane ( A )and 2-[ 4-( 4-pentoxy-2, 3, 5, 6-tetrafluorophenyl ) ethynylphenyl]-5-pentyl-1,3-dithiane (B) were synthesized and theirmesomorphic behavior was determined. The 1,3-dithiane-type compound A exhibits only nenatic phase .The compund B,fiuorosubstuted in the LC core, shows the same nematic phase hnnge.

  17. Molecular Consequences of Proprotein Convertase 1/3 (PC1/3) Inhibition in Macrophages for Application to Cancer Immunotherapy: A Proteomic Study*

    Duhamel, Marie; Rodet, Franck; Delhem, Nadira; Vanden Abeele, Fabien; Kobeissy, Firas; Nataf, Serge; Pays, Laurent; Desjardins, Roxanne; Gagnon, Hugo; Wisztorski, Maxence; Fournier, Isabelle; Day, Robert; Salzet, Michel


    Macrophages provide the first line of host immune defense. Their activation triggers the secretion of pro-inflammatory cytokines and chemokines recruiting other immune cells. In cancer, macrophages present an M2 anti-inflammatory phenotype promoting tumor growth. In this way, strategies need to be develop to reactivate macrophages. Previously thought to be expressed only in cells with a neural/neuroendocrine phenotype, the proprotein convertase 1/3 has been shown to also be expressed in macrophages and regulated as a function of the Toll-like receptor immune response. Here, we investigated the intracellular impact of the down-regulation of the proprotein convertase 1/3 in NR8383 macrophages and confirmed the results on macrophages from PC1/3 deficient mice. A complete proteomic study of secretomes and intracellular proteins was undertaken and revealed that inhibition of proprotein convertase 1/3 orient macrophages toward an M1 activated phenotype. This phenotype is characterized by filopodial extensions, Toll-like receptor 4 MyD88-dependent signaling, calcium entry augmentation and the secretion of pro-inflammatory factors. In response to endotoxin/lipopolysaccharide, these intracellular modifications increased, and the secreted factors attracted naïve T helper lymphocytes to promote the cytotoxic response. Importantly, the application of these factors onto breast and ovarian cancer cells resulted in a decrease viability or resistance. Under inhibitory conditions using interleukin 10, PC1/3-knockdown macrophages continued to secrete inflammatory factors. These data indicate that targeted inhibition of proprotein convertase 1/3 could represent a novel type of immune therapy to reactivate intra-tumoral macrophages. PMID:26330543

  18. Synthesis and Crystal Structures of Azolo[b]1,3,4-Thiadiazinium Bromides

    Gerhard Laus


    Full Text Available Three azolo[b]1,3,4-thiadiazinium bromides were prepared from the respective N-amino-N'-methylazolethiones and phenacyl bromide, and their crystal structures were determined. 6-Phenyl-1-methylimidazo[2,1-b]1,3,4-thiadiazinium bromide (1 crystallized as methanol solvate (P21/n, 6-phenyl-1-methyl-1,2,4-triazolo[3,4-b]1,3,4-thiadiazinium bromide (2 as hemi-ethanol solvate (P21/n, and 6-phenyl-1-methyl-1,2,4-triazolo[3,2-b]1,3,4-thiadiazinium bromide (3 solvent-free (P21/c. Interionic contacts were identified.

  19. Catabolism of 1,3-dinitrobenzene by Rhodococcus sp. QT-1.

    Dickel, O; Knackmuss, H J


    The 1,3-dinitrobenzene-degrading Rhodococcus strain QT-1 was isolated under nitrogen limiting conditions from contaminated soil samples. Experimental data indicate tha 1,3-dinitrobenzene is metabolized via 4-nitrocatechol. Both compounds were oxidized by resting cells and nitro groups were completely eliminated as nitrite. Strain QT-1 utilizes both 1,3-dinitrobenzene and 4-nitrocatechol as source of nitrogen in the absence as well as in the presence of high amounts of ammonia. Growth on 4-nitrocatechol does not induce the enzyme(s) for the initial oxidation of 1,3-dinitrobenzene.

  20. Enzymatic Synthesis and Characterization of Novel Polycarbonates Derived from 5-Allyloxy-1,3-dioxan-2-one and 5,5-Dimethyl-1,3-dioxan-2-one

    Yan Ping WANG; Feng HE; Gang LIU; Ren Xi ZHUO


    Novel polycarbonates from 5-allyloxy-1, 3-dioxan-2-one (ATMC) with 5, 5-dimethyl1, 3-dioxan-2-one (DTC) were successfully synthesized for the first time using immobilized porcine pancreas lipase (IPPL) as catalyst. The resulting copolymers were characterized by IR,1HNMR, 13C NMR and GPC. The molecular weight (Mn) of the copolymer with molar feed ratio of 10:90 (ATMC:DTC) was 9300 and the polydispersity was 1.31, while the Mn increased to 14300 and polydispersity of 1.25 with the feed ratio of 50:50. Moreover, the composition of the copolymers agreed well with the monomer feed.

  1. Mapping the Interaction Anatomy of BmP02 on Kv1.3 Channel

    Wu, B.; Wu, B. F.; Feng, Y. J.; Tao, J.; Ji, Y. H.


    The potassium channel Kv 1.3 plays a vital part in the activation of T lymphocytes and is an attractive pharmacological target for autoimmune diseases. BmP02, a 28-residue peptide isolated from Chinese scorpion (Buthus martensi Karsch) venom, is a potent and selective Kv1.3 channel blocker. However, the mechanism through which BmP02 recognizes and inhibits the Kv1.3 channel is still unclear. In the present study, a complex molecular model of Kv1.3-BmP02 was developed by docking analysis and molecular dynamics simulations. From these simulations, it appears the large β-turn (residues 10-16) of BmP02 might be the binding interface with Kv 1.3. These results were confirmed by scanning alanine mutagenesis of BmP02, which identified His9, Lys11 and Lys13, which lie within BmP02’s β-turn, as key residues for interacting with Kv1.3. Based on these results and molecular modeling, two negatively charged residues of Kv1.3, D421 and D422, located in turret region, were predicted to act as the binding site for BmP02. Mutation of these residues reduced sensitivity of Kv 1.3 to BmP02 inhibition, suggesting that electrostatic interactions play a crucial role in Kv1.3-BmP02 interaction. This study revealed the molecular basis of Kv 1.3 recognition by BmP02 venom, and provides a novel interaction model for Kv channel-specific blocker complex, which may help guide future drug-design for Kv1.3-related channelopathies.

  2. Unraveling transition metal dissolution of Li1.04Ni1/3Co1/3Mn1/3O2 (NCM 111) in lithium ion full cells by using the total reflection X-ray fluorescence technique

    Evertz, Marco; Horsthemke, Fabian; Kasnatscheew, Johannes; Börner, Markus; Winter, Martin; Nowak, Sascha


    In this work we investigated the transition metal dissolution of the layered cathode material Li1.04Ni1/3Co1/3Mn1/3O2 in dependence on the cycle number and cut-off cell voltage during charge by using the total reflection X-ray fluorescence technique for the elemental analysis of the specific lithium ion battery degradation products. We could show that with ongoing cycling transition metal dissolution from the cathode increased over time. However, it was less pronounced at 4.3 V compared to elevated charge cut-off voltages of 4.6 V. After a maximum of 100 cycles, we detected an overall transition metal loss of 0.2 wt‰ in relation to the whole cathode active material for cells cycled to 4.3 V. At an increased charge cut-off voltage of 4.6 V, 4.5 wt‰ transition metal loss in relation to the whole cathode active material could be detected. The corresponding transition metal dissolution induced capacity loss at the cathode could thus be attributed to 1.2 mAh g-1. Compared to the overall capacity loss of 80 mAh g-1 of the complete cell after 100 galvanostatic charge/discharge cycles the value is quite low. Hence, the overall full cell capacity fade cannot be assigned exclusively to the transition metal dissolution induced cathode fading.

  3. The effect of different binders on electrochemical properties of LiNi1/3Mn1/3Co1/3O2 cathode material in lithium ion batteries

    Xu, Jiantie; Chou, Shu-Lei; Gu, Qin-fen; Liu, Hua-Kun; Dou, Shi-Xue


    LiNi1/3Mn1/3Co1/3O2 (NMC) as a cathode material for lithium ion batteries has been synthesized by the sol-gel method. The X-ray diffraction Rietveld refinement results indicated that single-phase NMC with hexagonal layered structure was obtained. Scanning electron microscope images revealed well crystallized NMC with uniform particle size in the range of 100-200 nm. The performance of the NMC electrodes with sodium carboxylmethyl cellulose (CMC), poly(vinylidene fluoride) (PVDF), and alginate from brown algae as binders was compared. Constant current charge-discharge test results demonstrated that the NMC electrode using CMC as binder had the highest rate capability, followed by those using alginate and PVDF binders, respectively. Electrochemical impedance spectroscopy test results showed that the electrode using CMC as the binder had lower charge transfer resistance and lower apparent activation energy than the electrodes using alginate and PVDF as the binders. The apparent activation energies of NMC electrodes using CMC, alginate, and PVDF as binders were calculated to be 27.4 kJ mol-1, 33.7 kJ mol-1, and 36 kJ mol-1, respectively.

  4. The impact of calendar aging on the thermal stability of a LiMn2O4-Li(Ni1/3Mn1/3Co1/3)O2/graphite lithium-ion cell

    Röder, Patrick; Stiaszny, Barbara; Ziegler, Jörg C.; Baba, Nilüfer; Lagaly, Paul; Wiemhöfer, Hans-Dieter


    Aging of lithium-ion cells is an inevitable phenomenon limiting the lifetime. Undesirable side reactions during cycle or calendar aging may affect the performance of all components of the lithium-ion cell. This results in a decreased capacity and an increase in the overall cell impedance. Based on electrochemical and physical characterization methods, the aging behavior during calendar aging of a 18650-cell, containing a blend of LiMn2O4 and Li(Ni1/3Mn1/3Co1/3)O2 (NMC) as cathode material and graphite as anode material was systematically investigated. To understand how the safety behavior of a lithium-ion cell changes with aging, accelerating rate calorimetry (ARC) and differential scanning calorimetry (DSC) were applied. With these methods the thermal stability behavior of the complete lithium-ion cell and its respective cathode and anode material were investigated. The focus of this work was it to generate first cause-effect relations between the aging under one exemplary aging condition and the thermal stability of a lithium-ion battery both on cell and material level.

  5. Spin glass transition in the rhombohedral LiNi{sub 1/3}Mn{sub 1/3}Co{sub 1/3}O{sub 2}

    Bie, Xiaofei; Yang, Xu [Key Laboratory of Advanced Batteries Physics and Technology, Ministry of Education, College of Physics, Jilin University, Changchun 130012 (China); Han, Bing [College of Physics, Jilin University, Changchun 130012 (China); Chen, Nan; Liu, Lina; Wei, Yingjin; Wang, Chunzhong [Key Laboratory of Advanced Batteries Physics and Technology, Ministry of Education, College of Physics, Jilin University, Changchun 130012 (China); Chen, Hong [College of Physics, Beihua University, Jilin 132013 (China); Du, Fei, E-mail: [Key Laboratory of Advanced Batteries Physics and Technology, Ministry of Education, College of Physics, Jilin University, Changchun 130012 (China); Chen, Gang [Key Laboratory of Advanced Batteries Physics and Technology, Ministry of Education, College of Physics, Jilin University, Changchun 130012 (China)


    Highlights: •The Rietveld analysis of XRD data reveals a single phase with rhombohedral structure. •Dc susceptibility data suggest a spin glass behavior at low T in the 333 compound. •The ac susceptibility measurements have been observed in the typical SG system. •Three models have been employed to study the behavior of the spin glass state. •Both geometrical frustration and disorder play important role in the formation of SG. -- Abstract: Layered LiNi{sub 1/3}Mn{sub 1/3}Co{sub 1/3}O{sub 2} has been synthesized by co-precipitation method, and the magnetic properties were comprehensively studied by dc and ac susceptibilities. The dc magnetization curves show the irreversibility and spin freezing behavior at 109 K and 9 K. The evolution of real and imaginary part of ac susceptibility under different frequencies indicates a spin glass transition at low temperature. Three models (the Néel–Arrhenius law, the Vogel–Fulcher law, and the power law) have been employed to study the relaxation behavior of the spin glass state. Both frustration and disorder play important role in the formation of spin glass.

  6. Countering the Segregation of Transition-Metal Ions in LiMn1/3 Co1/3 Ni1/3 O2 Cathode for Ultralong Life and High-Energy Li-Ion Batteries.

    Luo, Dong; Fang, Shaohua; Tamiya, Yu; Yang, Li; Hirano, Shin-Ichi


    High-voltage layered lithium transition-metal oxides are very promising cathodes for high-energy Li-ion batteries. However, these materials often suffer from a fast degradation of cycling stability due to structural evolutions. It seriously impedes the large-scale application of layered lithium transition-metal oxides. In this work, an ultralong life LiMn1/3 Co1/3 Ni1/3 O2 microspherical cathode is prepared by constructing an Mn-rich surface. Its capacity retention ratio at 700 mA g(-1) is as large as 92.9% after 600 cycles. The energy dispersive X-ray maps of electrodes after numerous cycles demonstrate that the ultralong life of the as-prepared cathode is attributed to the mitigation of TM-ions segregation. Additionally, it is discovered that layered lithium transition-metal oxide cathodes with an Mn-rich surface can mitigate the segregation of TM ions and the corrosion of active materials. This study provides a new strategy to counter the segregation of TM ions in layered lithium transition-metal oxides and will help to the design and development of high-energy cathodes with ultralong life.

  7. 1,3,8-Triazaspiro[4.5]decane-2,4-diones as efficacious pan-inhibitors of hypoxia-inducible factor prolyl hydroxylase 1-3 (HIF PHD1-3) for the treatment of anemia.

    Vachal, Petr; Miao, Shouwu; Pierce, Joan M; Guiadeen, Deodial; Colandrea, Vincent J; Wyvratt, Matthew J; Salowe, Scott P; Sonatore, Lisa M; Milligan, James A; Hajdu, Richard; Gollapudi, Anantha; Keohane, Carol A; Lingham, Russell B; Mandala, Suzanne M; DeMartino, Julie A; Tong, Xinchun; Wolff, Michael; Steinhuebel, Dietrich; Kieczykowski, Gerard R; Fleitz, Fred J; Chapman, Kevin; Athanasopoulos, John; Adam, Gregory; Akyuz, Can D; Jena, Dhirendra K; Lusen, Jeffrey W; Meng, Juncai; Stein, Benjamin D; Xia, Lei; Sherer, Edward C; Hale, Jeffrey J


    The discovery of 1,3,8-triazaspiro[4.5]decane-2,4-diones (spirohydantoins) as a structural class of pan-inhibitors of the prolyl hydroxylase (PHD) family of enzymes for the treatment of anemia is described. The initial hit class, spirooxindoles, was identified through affinity selection mass spectrometry (AS-MS) and optimized for PHD2 inhibition and optimal PK/PD profile (short-acting PHDi inhibitors). 1,3,8-Triazaspiro[4.5]decane-2,4-diones (spirohydantoins) were optimized as an advanced lead class derived from the original spiroindole hit. A new set of general conditions for C-N coupling, developed using a high-throughput experimentation (HTE) technique, enabled a full SAR analysis of the spirohydantoins. This rapid and directed SAR exploration has resulted in the first reported examples of hydantoin derivatives with good PK in preclinical species. Potassium channel off-target activity (hERG) was successfully eliminated through the systematic introduction of acidic functionality to the molecular structure. Undesired upregulation of alanine aminotransferese (ALT) liver enzymes was mitigated and a robust on-/off-target margin was achieved. Spirohydantoins represent a class of highly efficacious, short-acting PHD1-3 inhibitors causing a robust erythropoietin (EPO) upregulation in vivo in multiple preclinical species. This profile deems spirohydantoins as attractive short-acting PHDi inhibitors with the potential for treatment of anemia.

  8. Solvent-free dry powder coating process for low-cost manufacturing of LiNi1/3Mn1/3Co1/3O2 cathodes in lithium-ion batteries

    Al-Shroofy, Mohanad; Zhang, Qinglin; Xu, Jiagang; Chen, Tao; Kaur, Aman Preet; Cheng, Yang-Tse


    We report a solvent-free dry powder coating process for making LiNi1/3Mn1/3Co1/3O2 (NMC) positive electrodes in lithium-ion batteries. This process eliminates volatile organic compound emission and reduces thermal curing time from hours to minutes. A mixture of NMC, carbon black, and poly(vinylidene difluoride) was electrostatically sprayed onto an aluminum current collector, forming a uniformly distributed electrode with controllable thickness and porosity. Charge/discharge cycling of the dry-powder-coated electrodes in lithium-ion half cells yielded a discharge specific capacity of 155 mAh g-1 and capacity retention of 80% for more than 300 cycles when the electrodes were tested between 3.0 and 4.3 V at a rate of C/5. The long-term cycling performance and durability of dry-powder coated electrodes are similar to those made by the conventional wet slurry-based method. This solvent-free dry powder coating process is a potentially lower-cost, higher-throughput, and more environmentally friendly manufacturing process compared with the conventional wet slurry-based electrode manufacturing method.

  9. First-cycle defect evolution of Li1-xNi1/3Mn1/3Co1/3O2 lithium ion battery electrodes investigated by positron annihilation spectroscopy

    Seidlmayer, Stefan; Buchberger, Irmgard; Reiner, Markus; Gigl, Thomas; Gilles, Ralph; Gasteiger, Hubert A.; Hugenschmidt, Christoph


    In this study the structure and evolution of vacancy type defects in lithium ion batteries are investigated in respect of crystallographic properties. The relation between positron annihilation and electronic structure is discussed in terms of structural dynamics during the lithiation process. Samples of Li1-xNi1/3Mn1/3Co1/3O2 (NMC-111) electrodes with decreasing lithium content (x = 0-0.7) covering the whole range of state of charge were electrochemically prepared for the non-destructive analysis using positron coincidence Doppler broadening spectroscopy (CDBS). The positron measurements allowed us to observe the evolution of the defect structure caused by the delithiation process in the NMC-111 electrodes. The combination of CDBS with X-ray diffraction for the characterization of the lattice structures enabled the analysis of the well-known kinetic-hindrance-effect in the first charge-discharge cycle and possible implications of vacancy ordering. In particular, CDBS revealed the highest degree of relithiation after discharge to 3.0 V at 55 °C. For the first time, we report on the successful application of CDBS on NMC-111 electrodes yielding new insights in the important role of defects caused by the delithiation process and the kinetic hindrance effect.

  10. Beta-1,3-glucan1,3-glucan, a druggable target, forms a trabecular scaffold in the oocyst walls of Toxoplasma and Eimeria

    Toxoplasma gondii is a human pathogen that spreads by ingestion of oocysts in cat feces or tissue cysts in raw meat. Eimeria species are major pathogens of livestock that also spread by infectious oocysts. Beta-1,3-glucan, a major component of fungal and plant walls, is the target of anti-fungal dr...

  11. Preparation and performance of LiNi1/3Co1/3Mn1/3O2/Li4Ti5O12 Li-ion battery%LiN i1/3CO1/3M n1/3O2/Li4Ti5O12锂离子电池的制备与性能

    赵永胜; 韩恩山; 黄金辉


    18650 type high power Li-ion battery was prepared with LiNi1/3Co1/3Mn1/3O2 and Li4Ti5O12 as positive and negative activated material, respectively. The charge-discharge performance at different temperatures and discharge rates was tested, the cycle performance and safety performance was investigated.The prepared battery had fine fast charge,rate discharge ability and discharge performance at high and low temperatures. When cycled at 1 C at 1.20 ~2.80 V,the capacity retention rate was more than 93 % in 200 cycles at normal temperature, the capacity retention rate was 98.28 % after 60 cycles at high temperature of 55 ℃. The battery neither exploded nor caught fire in external short circuit, overcharge and acupuncture test, the skin temperature didn t exceed 60 ℃.%分别以LiNi1/3 Co1/3M n1/3 O2、Li4Ti5O12为正、负极活性物质,制备了18650型高功率锂离子电池.测试了不同倍率及温度下的充放电性能,考察了安全性能.制备的电池有良好的快速充电、倍率放电及高低温放电性能.以1C在1.20~2.80 V循环,在常温下循环200次的容量保持率在93%以上;在高温55℃下循环60次的容量保持率为98.28%.电池在短路、过充、针刺测试中均不起火、不爆炸,表面温度最高不超过60 ℃.

  12. Substituent effects on singlet-triplet gaps and mechanisms of 1,2-rearrangements of 1,3-oxazol-2-ylidenes to 1,3-oxazoles.

    Freeman, Fillmore; Lau, Desirae J; Patel, Atitkumar R; Pavia, Paulo R; Willey, Justin D


    Electronic structures, partial atomic charges, singlet-triplet gaps (Delta E ST), substituent effects, and mechanisms of 1,2-rearrangements of 1,3-oxazol-2-ylidene ( 5) and 4,5-dimethyl- ( 6), 4,5-difluoro- ( 7), 4,5-dichloro- ( 8), 4,5-dibromo- ( 9), and 3-methyl-1,3-oxazol-2-ylidene ( 10) to the corresponding 1,3-oxazoles have been studied using complete-basis-set methods (CBS-QB3, CBS-Q, CBS-4M), second-order Møller-Plesset perturbation method (MP2), hybrid density functionals (B3LYP, B3PW91), coupled-cluster theory with single and double excitations (CCSD) and CCSD plus perturbative triple excitations [CCSD(T)], and the quadratic configuration interaction method including single and double excitations (QCISD) and QCISD plus perturbative triple excitations [QCISD(T)]. The 6-311G(d,p), 6-31+G(d,p), 6-311+G(d,p), and correlation-consistent polarized valence double-xi (cc-pVDZ) basis sets were employed. The carbenes have singlet ground states, and the CBS-QB3 and CBS-Q methods predict Delta E ST values for 5- 8 and 10 of 79.9, 79.8, 74.7, 77.0, and 82.0 kcal/mol, respectively. CCSD(T), QCISD(T), B3LYP, and B3PW91 predict smaller Delta E ST values than CBS-QB3 and CBS-Q, with the hybrid density functionals predicting the smallest values. The concerted unimolecular exothermic out-of-plane 1,2-rearrangements of singlet 1,3-oxazol-2-ylidenes to their respective 1,3-oxazoles proceed via cyclic three-center transition states. The CBS-predicted barriers to the 1,2-rearrangements of singlet carbenes 5- 9 to their respective 1,3-oxazoles are 41.4, 40.4, 37.8, 40.4, and 40.5 kcal/mol, respectively. During the 1,2-rearrangements of singlet 1,3-oxazol-2-ylidenes 5- 9, there is a decrease in electron density at oxygen, N3 (the migration origin), and C5 and an increase in electron density at C2 (the migration terminus), C4, and the partially positive migrating hydrogen.

  13. The voltage-gated potassium channel subunit, Kv1.3, is expressed in epithelia

    Grunnet, Morten; Rasmussen, Hanne B; Hay-Schmidt, Anders;


    The Shaker-type voltage-gated potassium channel, Kv1.3, is believed to be restricted in distribution to lymphocytes and neurons. In lymphocytes, this channel has gained intense attention since it has been proven that inhibition of Kv1.3 channels compromise T lymphocyte activation. To investigate...

  14. Synthesis and inhibitory effect on photosynthetic electron transport of 1,3,5-triazinylcarboxylic acid derivatives

    Fujimori, A.; Ikeda, Y.; Okano, R.; Hiraki, M.; Rensen, van J.J.S.; Boger, P.; Kohno, H.; Wakabayashi, K.


    This study relates to the modification of 2-benzylamino-4-methyl-6-trifluoromethyl-1,3,5-triazine. New 1,3,5-triazine compounds with an electron-withdrawing carboxyl group, e.g. ester group, substituted for the trifluoromethyl group, were synthesized and assayed for activity to inhibit

  15. Research on AIEOa-coated LiNi(1/3)Co(1/3)Mn(1/3)O2 as Cathode Materials for Li-ion Batteries%A12O3包覆LiNi(1/3)Co(1/3)Mn(1/3)O2

    黄希; 谭艳; 陈燕梅; 季山; 吕维忠; Vladimir Linkov


    The research situation and progress of Al203-coated LiNi(1/3)Co(1/3)Mn(1/3)O2 cathode material for lithium-ion batteries are summarized. Preparation methods and modification of LiNi(1/3)Co(1/3)Mn(1/3)O2 were reviewed. The performance improving mechanism of coated cathode material was discussed. Some problems about research and development of this cathode material are put forward, and their prospect of applications was given.%综述了A1203包覆LiNi(1/3)Cows)Mn(1/3)O2锂离子电池正极材料的研究现状与进展,并评述了其制备方法和包覆改性:讨论了包覆改善该正极材料性能的机理:提出了这种正极材料的研发过程中的一些问题并对其未来的发展前景作了展望。


    Grape growers in central California fumigate their fields with shank injection of 1,3-D and CP to control soil-borne pests during vineyard replant. Potential 1,3-D emission losses have not been studied under this cropping system. The objective of this study was to quantify the emission rates and e...

  17. Gold-catalyzed oxycyclization of allenic carbamates: expeditious synthesis of 1,3-oxazin-2-ones

    Benito Alcaide


    Full Text Available A combined experimental and computational study on regioselective gold-catalyzed synthetic routes to 1,3-oxazinan-2-ones (kinetically controlled products and 1,3-oxazin-2-one derivatives (thermodynamically favored from easily accessible allenic carbamates has been carried out.

  18. Tris{4-[(1,3-diphenyl-1H-pyrazol-4-ylmethylene]-41-aminobiphenyl}amine

    Sandhya P. Veettil


    Full Text Available Tris{4-[(1,3-diphenyl-1H-pyrazol-4-ylmethylene]-41-aminobiphenyl}amine was synthesized from N-(4-bromophenyl-N-[(1,3-diphenyl-1H-pyrazol-4-ylmethylene]amine and tris(4-bromophenylamine based on Ullmann coupling reaction. The synthesized compound was characterized by NMR, IR, MS and elemental analysis.

  19. Computational methods to calculate accurate activation and reaction energies of 1,3-dipolar cycloadditions of 24 1,3-dipoles.

    Lan, Yu; Zou, Lufeng; Cao, Yang; Houk, K N


    Theoretical calculations were performed on the 1,3-dipolar cycloaddition reactions of 24 1,3-dipoles with ethylene and acetylene. The 24 1,3-dipoles are of the formula X≡Y(+)-Z(-) (where X is HC or N, Y is N, and Z is CH(2), NH, or O) or X═Y(+)-Z(-) (where X and Z are CH(2), NH, or O and Y is NH, O, or S). The high-accuracy G3B3 method was employed as the reference. CBS-QB3, CCSD(T)//B3LYP, SCS-MP2//B3LYP, B3LYP, M06-2X, and B97-D methods were benchmarked to assess their accuracies and to determine an accurate method that is practical for large systems. Several basis sets were also evaluated. Compared to the G3B3 method, CBS-QB3 and CCSD(T)/maug-cc-pV(T+d)Z//B3LYP methods give similar results for both activation and reaction enthalpies (mean average deviation, MAD, < 1.5 kcal/mol). SCS-MP2//B3LYP and M06-2X give small errors for the activation enthalpies (MAD < 1.5 kcal/mol), while B3LYP has MAD = 2.3 kcal/mol. SCS-MP2//B3LYP and B3LYP give the reasonable reaction enthalpies (MAD < 5.0 kcal/mol). The B3LYP functional also gives good results for most 1,3-dipoles (MAD = 1.9 kcal/mol for 17 common 1,3-dipoles), but the activation and reaction enthalpies for ozone and sulfur dioxide are difficult to calculate by any of the density functional methods.

  20. Secondary organic aerosol formation from the photooxidation of isoprene, 1,3-butadiene, and 2,3-dimethyl-1,3-butadiene under high NOx conditions

    D. R. Cocker III


    Full Text Available Secondary organic aerosol (SOA formation from atmospheric oxidation of isoprene has been the subject of multiple studies in recent years; however, reactions of other conjugated dienes emitted from anthropogenic sources remain poorly understood. SOA formation from the photooxidation of isoprene, isoprene-1-13C, 1,3-butadiene, and 2,3-dimethyl-1,3-butadiene is investigated for high NOx conditions. The SOA yield measured in the 1,3-butadiene/NOx/H2O2 irradiation system (0.089–0.178 was close to or slightly higher than that measured with isoprene under similar NOx conditions (0.077–0.103, suggesting that the photooxidation of 1,3-butadiene is a possible source of SOA in urban air. In contrast, a very small amount of SOA particles was produced in experiments with 2,3-dimethyl-1,3-butadiene. Off-line liquid chromatography – mass spectrometry analysis revealed oligoesters as the major SOA products observed from all dienes investigated. The oligoesters originate from the unsaturated aldehyde gas-phase diene reaction products, which undergo oligoester formation through heterogeneous oxidation under high NOx conditions. Oligoesters produced by the dehydration reaction between nitrooxypolyol and 2-methylglyceric acid monomer or its oligomer were also discovered in these experiments with isoprene as the starting diene. These oligomers are possible sources of the 2-methyltetrols found in ambient aerosol samples collected under high NOx conditions. Furthermore, in low-temperature experiments also conducted in this study, the SOA yield measured with isoprene at 278 K was 2–3 times as high as that measured at 300 K under similar concentration conditions. Although oligomerization plays an important role in SOA formation from isoprene photooxidation, the observed temperature dependence of SOA yield is largely explained by gas/particle partitioning of semi-volatile compounds.

  1. Modulation of PC1/3 activity by self-interaction and substrate binding.

    Hoshino, Akina; Kowalska, Dorota; Jean, François; Lazure, Claude; Lindberg, Iris


    Prohormone convertase (PC)1/3 is a eukaryotic serine protease in the subtilase family that participates in the proteolytic maturation of prohormone and neuropeptide precursors such as proinsulin and proopiomelanocortin. Despite the important role of this enzyme in peptide synthesis, how PC1/3 activity is regulated is still poorly understood. Using ion exchange chromatography and two-dimensional gel electrophoresis we found that natural PC1/3 present in AtT-20 cells and bovine chromaffin granules, as well as recombinant PC1/3 secreted from overexpressing Chinese hamster ovary cells, exists as multiple ionic forms. Gel filtration and cross-linking studies revealed that protein oligomerization and aggregation contribute greatly to variability in surface charge. The most acidic forms of PC1/3 contained both inactive aggregates as well as oligomerized 87-kDa PC1/3 that exhibited stable activity which was partially latent and could be revealed by dilution. No such latency was observed for the more basic, 66/74-kDa forms of PC1/3. Fractions containing these species were stabilized by preincubation with micromolar concentrations of either fluorogenic substrate or peptides containing pairs of basic residues. In addition, the most active form of 87-kDa PC1/3, a probable homodimer, was activated by preincubation with these same peptides. Cleavage by PC1/3 is often the initiating step in the biosynthetic pathway for peptide hormones, implying that this is a natural step for regulation. Our data suggest that enzyme oligomerization and peptide stabilization represent important contributing factors for the control of PC1/3 activity within secretory granules.

  2. DFT Study of Hydrogen-Bonded 1,3,5-Triazine-Water Complexes

    LI,Quan; HU,Jing-Dan; ZHAO,Ke-Qing


    The 1,3,5-triazine-water hydrogen bonding interactions have been investigated using the density functional theory B3LYP method and 6-31 + + G** basis, obtaining one, two and seven energy minima of the ground states for the 1,3,5-triazine-water, 1,3,5-triazine-(water)2 and 1,3,5-triazine-(water)3 complexes respectively. The fully optimized geometries and binding energies were reported for the various stationary points. The global minima of 1,3,5-triazine-(water)2 and 1,3,5-triazine-(water)3 complexes have a hydrogen bond N…H-O and a chain of water molecules, terminated by a hydrogen bond O…H-C. The binding energies are 13.38, 39.52 and 67.79 kJ/mol for the most stable 1,3,5-triazine-water, 1,3,5-triazine-(water)2 and 1,3,5-triazine-(water)3 complexes respectively, after the basis set superposition error and zero point energy corrections. The H-O symmetric stretching modes of water in the complexes are red-shifted relative to those of the monomer water. In addition, the NBO analysis indicates that inter-molecule charge transfer is 0.02145 e, 0.02501 e and 0.02777 e for the most stable 1∶1, 1∶2 and 1∶3 complexes between 1,3,5-triazine and water, respectively.

  3. 1,3-Propanediol production by Escherichia coli using genes from Citrobacter freundii atcc 8090.

    Przystałowska, Hanna; Zeyland, Joanna; Kośmider, Alicja; Szalata, Marlena; Słomski, Ryszard; Lipiński, Daniel


    Compared with chemical synthesis, fermentation has the advantage of mass production at low cost, and has been used in the production of various industrial chemicals. As a valuable organic compound, 1,3-propanediol (1,3-PDO) has numerous applications in the production of polymers, lubricants, cosmetics and medicines. Here, conversion of glycerol (a renewable substrate and waste from biodiesel production) to 1,3-PDO by E. coli bacterial strain carrying altered glycerol metabolic pathway was investigated. Two gene constructs containing the 1,3-PDO operon from Citrobacter freundii (pCF1 and pCF2) were used to transform the bacteria. The pCF1 gene expression construct contained dhaBCE genes encoding the three subunits of glycerol dehydratase, dhaF encoding the large subunit of the glycerol dehydratase reactivation factor and dhaG encoding the small subunit of the glycerol dehydratase reactivating factor. The pCF2 gene expression construct contained the dhaT gene encoding the 1,3-propanediol dehydrogenase. Expression of the genes cloned in the above constructs was under regulation of the T7lac promoter. RT-PCR, SDS-PAGE analyses and functional tests confirmed that 1,3-PDO synthesis pathway genes were expressed at the RNA and protein levels, and worked flawlessly in the heterologous host. In a batch flask culture, in a short time applied just to identify the 1,3-PDO in a preliminary study, the recombinant E. coli bacteria produced 1.53 g/L of 1,3-PDO, using 21.2 g/L of glycerol in 72 h. In the Sartorius Biostat B Plus reactor, they produced 11.7 g/L of 1,3-PDO using 24.2 g/L of glycerol, attaining an efficiency of 0.58 [mol1,3-PDO/molglycerol].

  4. Mitochondrial ultrastructure and glucose signaling pathways attributed to the Kv1.3 ion channel

    Christopher P. Kovach


    Full Text Available Gene-targeted deletion of the potassium channel Kv1.3 (Kv1.3-/- results in ‘Super-smeller’ mice with a sensory phenotype that includes an increased olfactory ability linked to changes in olfactory circuitry, increased abundance of olfactory cilia, and increased expression of odorant receptors and the G-protein, Golf. Kv1.3-/- mice also have a metabolic phenotype including lower body weight and decreased adiposity, increased total energy expenditure (TEE, increased locomotor activity, and resistance to both diet- and genetic-induced obesity. We explored two cellular aspects to elucidate the mechanism by which loss of Kv1.3 channel in the olfactory bulb (OB may enhance glucose utilization and metabolic rate. First, using in situ hybridization we find that Kv1.3 and the insulin-dependent glucose transporter type 4 (GLUT4 is co-localized to the mitral cell layer of the OB. Disruption of Kv1.3 conduction via construction of a pore mutation (W386F Kv1.3 was sufficient to independently translocate GLUT4 to the plasma membrane in HEK 293 cells. Because olfactory sensory perception and the maintenance of action potential firing frequency by mitral cells of the OB is highly energy demanding and Kv1.3 is also expressed in mitochondria, we next explored the structure of this organelle in mitral cells. We challenged wildtype (WT and Kv1.3-/- male mice with a moderately high-fat diet (MHF, 31.8 % kcal fat for 4 months and then examined OB ultrastructure using transmission microscopy. In WT mice, mitochondria were significantly enlarged following diet-induced obesity (DIO and there were fewer mitochondria, likely due to mitophagy. Interestingly, mitochondria were significantly smaller in Kv1.3-/- mice compared with that of WT mice. Similar to their metabolic resistance to DIO, the Kv1.3-/- mice had unchanged mitochondria in terms of cross sectional area and abundance following a challenge with modified diet. We are very interested to understand how

  5. β-1,3 : 1,4-Glucan Synthase Activity in Rice Seedlings under Water

    Kimpara, Tomoya; Aohara, Tsutomu; Soga, Kouichi; Wakabayashi, Kazuyuki; Hoson, Takayuki; Tsumuraya, Yoichi; Kotake, Toshihisa


    Background and Aims The metabolism of β-1,3 : 1,4-glucan regulates the mechanical properties of cell walls, and thereby changes the elongation growth of Poaceae plants. A previous study has shown that elongation growth of rice coleoptiles under water is enhanced by increased activity of β-1,3 : 1,4-glucan hydrolases; however, the involvement of β-1,3 : 1,4-glucan synthase activity in elongation growth under water has not yet been clarified. Methods The β-1,3 : 1,4-glucan synthase activity in a microsomal fraction prepared from rice seedlings grown under water was compared with that from control seedlings grown in air. The change under water in the relative expression level of CslF6, a major isoform of the β-1,3 : 1,4-glucan synthase genes, was examined by quantitative reverse-transcriptase PCR. Key Results The level of β-1,3 : 1,4-glucan synthase activity in submerged seedlings decreased to less than 40 % of that of the control seedlings and was accompanied by a significant reduction in the amount of β-1,3 : 1,4-glucan in the cell walls. Under water, the expression of CslF6 was reduced to less than 20 % of the unsubmerged control. Bubble aeration partially restored both β-1,3 : 1,4-glucan synthase activity and the expression of CslF6 under water, correlating with suppression of the submergence-induced elongation growth of coleoptiles. Conclusions Submergence down-regulates the expression of the CslF6 gene, leading to a decreased level of β-1,3 : 1,4-glucan synthase activity. Together with the increased activity of β-1,3 : 1,4-glucan hydrolases, the decreased activity of β-1,3 : 1,4-glucan synthase contributes to the decrease in the amount of β-1,3 : 1,4-glucan in the cell walls under water. The suppression of β-1,3 : 1,4-glucan synthesis under water may be mainly due to oxygen depletion. PMID:18487614

  6. Delayed myelosuppression with acute exposure to hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and environmental degradation product hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX) in rats.

    Jaligama, Sridhar; Kale, Vijay M; Wilbanks, Mitchell S; Perkins, Edward J; Meyer, Sharon A


    Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), a widely used munitions compound, and hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX), its N-nitroso product of anaerobic microbial nitroreduction, are contaminants of military sites. Previous studies have shown MNX to be the most acutely toxic among the nitroreduced degradation products of RDX and to cause mild anemia at high dose. The present study compares hematotoxicity with acute oral exposure to MNX with parent RDX. Both RDX and MNX caused a modest decrease in blood hemoglobin and ~50% loss of granulocytes (NOAELs=47 mg/kg) in female Sprague-Dawley rats observed 14 days post-exposure. We explored the possibility that blood cell loss observed after 14 days was delayed in onset because of toxicity to bone marrow (BM) progenitors. RDX and MNX decreased granulocyte/macrophage-colony forming cells (GM-CFCs) at 14, but not 7, days (NOAELs=24 mg/kg). The earliest observed time at which MNX decreased GM-CFCs was 10 days post-exposure. RDX and MNX likewise decreased BM burst-forming units-erythroid (BFU-Es) at 14, but not 7, days. Granulocyte-erythrocyte-monocyte-megakaryocyte (GEMM)-CFCs were unaffected by RDX and MNX at 7 days suggesting precursor depletion did not account for GM-CFC and BFU-E loss. MNX added to the culture media was without effect on GM-CFC formation indicating no direct inhibition. Flow cytometry showed no differential loss of BM multilineage progenitors (Thy1.1(+)) or erythroid (CD71(+)) precursors with MNX suggesting myeloid and erythroid lineages were comparably affected. Collectively, these data indicate that acute exposure to both RDX and MNX caused delayed suppression of myelo- and erythropoiesis with subsequent decrease of peripheral granulocytes and erythrocytes. Copyright © 2012 Elsevier Inc. All rights reserved.

  7. Absorption cross-sections of the C-h overtone of volatile organic compounds: 2 methyl-1,3-butadiene (isoprene), 1,3-butadiene, and 2,3-dimethyl-1,3-butadiene.

    Cias, Pawel; Wang, Chuji; Dibble, Theodore S


    Many molecules or transient radicals have well-documented absorption cross-sections in the ultraviolet (UV) region, but their absorption cross-sections in the near-infrared (NIR) region are much less often known and are difficult to measure. We propose a method to determine the unknown NIR absorption cross-sections using the known absorption cross-sections in the UV region, in which single-path UV absorption spectroscopy and NIR continuous wave cavity ringdown spectroscopy (cw-CRDS) are employed in a cross-arm reaction chamber for simultaneous measurements. Without knowing the actual sample partial pressures (or concentrations), the NIR absorption cross-sections can be accurately determined through the two sets of measurements. The method is demonstrated by measuring the NIR absorption cross-section of the first overtone of the asymmetric C-H stretch of 2-methyl-1,3-butadiene (isoprene) (3.24 (+/-0.16) x 10(-22) cm(2) molecule(-1)) at 1651.52 nm using the known value of the absorption cross-section at 220 nm. The diode laser wavelength was calibrated by atmospheric cavity ringdown spectra of CH(4), CO(2), and H(2)O. By comparison with sample pressure measurements, this method can also be used as a pressure calibration means for the reaction chamber, and this has been demonstrated with two additional measurements of the absorption cross-sections of 1,3-butadiene and 2,3-dimethyl-1,3-butadiene (2.50 (+/- 0.08) x 10(-22) and 2.82 (+/-0.16) x 10(-22) cm(2) molecule(-1), respectively) at 1651.52 nm. The applicability of the method to determining absorption cross-sections using the simultaneous measurements of cw-CRDS and single-path absorption spectroscopy is discussed.

  8. Fatigue in 0.5Li2MnO3:0.5Li(Ni1/3Co1/3Mn1/3)O2 positive electrodes for lithium ion batteries

    Riekehr, Lars; Liu, Jinlong; Schwarz, Björn; Sigel, Florian; Kerkamm, Ingo; Xia, Yongyao; Ehrenberg, Helmut


    Two different Li-rich nickel-cobalt-manganese-oxide (Li-rich NCM) active materials with the same nominal composition 0.5Li2MnO3:0.5Li(Ni1/3Co1/3Mn1/3)O2 but different pristine nano structure have been analyzed structurally and electrochemically in different cycling states. For structural characterization, transmission electron microscopy (TEM) and high resolution synchrotron powder diffraction (S-XRD) experiments were conducted. The changes in structure with increasing cycle number are correlated with characteristic features in the corresponding electrochemical dQ/dV-profiles that were obtained by galvanostatically cycling the two different active materials. The presented data demonstrates that structural changes upon cycling, e.g. LiMnO2 and spinel formation, strongly depend on the degree oxygen is involved in the reversible charge compensation for delithiation/lithiation. According to our data, firstly a twin-like environment with nanometer dimensions is formed within the R-3m matrix during the initial cycle, which then gradually transforms into a spinel-like structure with increasing cycle number. As another result, we can show that Li2MnO3 to LiMnO2 transformation is not directly dependent in the irreversible oxygen loss in the first cycle but more importantly on transition metal migration. A model is presented explaining the dependency of LiMnO2 and spinel formation on the ability of Li-rich active materials to include oxygen in the charge compensation process.

  9. Cortisone and hydrocortisone inhibit human Kv1.3 activity in a non-genomic manner.

    Yu, Jing; Park, Mi-Hyeong; Choi, Se-Young; Jo, Su-Hyun


    Glucocorticoids are hormones released in response to stress that are involved in various physiological processes including immune functions. One immune-modulating mechanism is achieved by the Kv1.3 voltage-dependent potassium channel, which is expressed highly in lymphocytes including effector memory T lymphocytes (TEM). Although glucocorticoids are known to inhibit Kv1.3 function, the detailed inhibitory mechanism is not yet fully understood. Here we studied the rapid non-genomic effects of cortisone and hydrocortisone on the human Kv1.3 channel expressed in Xenopus oocytes. Both cortisone and hydrocortisone reduced the amplitude of the Kv1.3 channel current in a concentration-dependent manner. Both cortisone and hydrocortisone rapidly and irreversibly inhibited Kv1.3 currents, eliminating the possibility of genomic regulation. Inhibition rate was stable relative to the degree of depolarization. Kinetically, cortisone altered the activating gate of Kv1.3 and hydrocortisone interacted with this channel in an open state. These results suggest that cortisone and hydrocortisone inhibit Kv1.3 currents via a non-genomic mechanism, providing a mechanism for the immunosuppressive effects of glucocorticoids.

  10. Purification and Characterization of β-1,3-Glucanase from the Antagonistic Fungus Trichoderma reesei



    Full Text Available Trichoderma enzymes that inhibit fungal cell walls have been suggested to play an important role in mycoparasitic action against fungal root rot pathogen Ganoderma philippii. This experiment was aimed to purify and characterize the β-1,3-glucanase of T. reesei. Extracellular β-1,3-glucanase was produced by growing mycoparasite T. reesei isolate T13 in colloidal chitin and sucrose as carbon sources. The enzyme was then purified to its homogeneity by precipitation with ammonium sulfate, followed by gel filtration chromatography and chromatofocusing. Sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE 12% was used to confirm the purity of enzyme at each stage of preparation and to characterize purified protein. The results showed that T. reesei produced at least three extracellular β-1,3-glucanases. Estimation of molecular weight based on SDS-PAGE 12% have three isoform of β-1,3-glucanase were 90 kDa for β-1,3-glucanase-I, 75 kDa for β-1,3-glucanase-II, and 64 kDa for β-1,3-glucanase-III. Their optimum pH and temperature were 5 and 50 oC, respectively.

  11. Case of allergic contact dermatitis due to 1,3-butylene glycol.

    Aizawa, Atsuko; Ito, Akiko; Masui, Yukiko; Ito, Masaaki


    1,3-Butylene glycol (1,3-BG) is widely used in cosmetics, including low-irritant skin care products and topical medicaments, as an excellent and low-irritation humectant. We report a case of allergic contact dermatitis caused by 1,3-BG. A 28-year-old woman suffered from an itchy erythematous eruption on her face. By 2 days of closed patch testing, her own cosmetics and many of the hypo-irritant skin care products showed positive results. A second patch testing showed positive reaction to 1,3-BG (1% and 5%). 1,3-BG was a common component in most of the products that had elicited a positive reaction in the first patch testing. Although allergic contact dermatitis due to 1,3-BG is not so common, we have to consider 1,3-BG as a possible contact allergen in the patients presenting with allergic contact dermatitis due to various cosmetics.

  12. Single crystal PMN-PT/epoxy 1-3 composite for energy-harvesting application.

    Ren, Kailiang; Liu, Yiming; Geng, Xuecang; Hofmann, Heath F; Zhang, Qiming M


    One key parameter in using electroactive materials to harvest electric energy from mechanical sources is the energy conversion efficiency. Recently, it was shown that, in the relaxor ferroelectric PMN-PT single crystals, a very high longitudinal electromechanical coupling factor (>90%) can be obtained. This paper investigates energy harvesting using 1-3 composites of PMN-PT single crystals in a soft epoxy matrix. It is shown that 1-3 composites enable the single crystals operating in the longitudinal mode to achieve high efficiency for energy harvesting, and the soft-polymer, matrix-supported single-crystal rods maintain high mechanical integrity under different external loads. For comparison, 1-3 composites with piezoceramic PZT also are investigated in energy-harvesting applications, and the results show that the high coupling factor of single crystal PMN-PT 1-3 composites leads to much higher electric energy output for similar mechanical energy input. The harvested energy density of 1-3 composite with single crystal (22.1 mW/cm3 under a stress of 40.4 MPa) is about twice of that harvested with PZT ceramic 1-3 composite (12 mW/cm3 under a stress of 39 MPa). At a higher stress level, the harvested-energy density of 1-3 PMN-PT single crystal composite can reach 96 mW/cm3.

  13. Crystal and magnetic structures of Cr1/3NbSe2 from neutron diffraction

    Gubkin, A. F.; Proskurina, E. P.; Kousaka, Y.; Sherokalova, E. M.; Selezneva, N. V.; Miao, P.; Lee, S.; Zhang, J.; Ishikawa, Y.; Torii, S.; Kamiyama, T.; Campo, J.; Akimitsu, J.; Baranov, N. V.


    Neutron diffraction measurements of the Cr intercalated niobium diselenide Cr1/3NbSe2 together with magnetization measurements have revealed that this compound exhibits ferromagnetic ordering below TC = 96 K unlike a chiral helimagnetic order observed in the sulfide compound Cr1/3NbS2. As derived from neutron diffraction data, the Cr magnetic moments μCr = 2.83 ± 0.03 μB in Cr1/3NbSe2 are aligned within basal plane. The discrepancy in the magnetic states of Cr1/3NbS2 and Cr1/3NbSe2 is ascribed to the difference in the preferential site occupation of Cr ions in crystal lattices. In Cr1/3NbSe2, the Cr ions are predominantly distributed over 2b Wyckoff site, which determines a centrosymmetric character of the crystal structure unlike Cr1/3NbS2, where the Cr ions are mainly located in 2c position and the crystal structure is non-centrosymmetric.

  14. 1,3-Propanediol production potential of Clostridium saccharobutylicum NRRL B-643.

    Gungormusler, Mine; Gonen, Cagdas; Ozdemir, Guven; Azbar, Nuri


    Owing to the significant interest in biofuel production in the form of biodiesel, vast amount of glycerol as a waste product is produced all over the world. Among the economically viable and ecologically acceptable solutions for the safe disposal of this waste, biotechnological conversion of glycerol into a valuable bioplastic raw material, namely 1,3-propanediol (1,3-PDO) seems to be very promising. In this study, 1,3-PDO production potential of Clostridium saccharobutylicum NRRL B-643 was studied and the results were compared with other types of anaerobic microorganisms (Clostridium spp., Pantoea agglomerans, Ochrobactrum anthropi, Chyreseomonas luteola, and Klebsiella pneumoniae) and aerobic microorganisms (Lactobacillus spp.). The results were important for understanding the significance of C. saccharobutylicum NRRL B-643 among other well-known 1,3-PDO producer species. According to the screening results only C. saccharobutylicum (B-643) was able to consume feed glycerol almost entirely. However, 1,3-PDO production yield was found to be 0.36mol/mol which is lower than that of Clostiridium beijerinckii (B-593). B-593 showed the highest value of production yields with 0.54 mol/mol. This microorganism is seen as a promising type for further 1,3-PDO studies, because it has the highest substrate utilization percentage among others. In this regard, this microorganism may have an important role in tolerating and converting glycerol during fermentation into 1,3-PDO. Copyright © 2010 Elsevier B.V. All rights reserved.

  15. Synthesis and electrochemical properties of Ce-doped LiNi1/3Mn1/3C01/3O2 cathode material for Li-ion batteries

    ZHONG Shengkui; WANG You; LIU Jiequn; WAN Kang; L(U) Fan


    The layered material of Ce-doped LiNi1/3Mn1/3Co1/3O2 with α-NaFeO2 was synthesized by a co-precipitation method.X-ray diffraction (XRD) showed that Ce-doped LiNi1/3Mn1/3Co1/3O2 had the same layered structure as the undoped LiNi1/3Mn1/3Co1/3O2.The scanning electron microscopy (SEM) images exhibited that the particle size of Ce-doped LiNi1/3Mn1/3Co1/3O2 was smaller than that of the undoped LiNi1/3Mn1/3Co1/3O2.The Ce-doped LiNi1/3Mn1/3Co1/3O2 samples were investigated on the Li extraction/insertion performances through charge/discharge,cyclic voltammogram (CV),and electrochemical impedance spectra (EIS).The optimal doping content of Ce was x=0.02 in the LiNi1/3-xMn1/3Co1/3CexO2 samples to achieve high discharge capacity and good cyclic stability.The electrode reaction reversibility was enhanced,and the charge transfer resistance was decreased through Ce-doping.The improved electrochemical performances of the Ce-doped LiNi1/3Mn1/3Co1/3O2 cathode materials were attributed to the addition ofCe4+ ion by stabilizing the layer structure.

  16. Novel Reaction of N,N'-Bisarylmethanediamines with Formaldehyde. Synthesis of Some New 1,3,5-Triaryl-1,3,5-hexahydrotriazines

    Abolfazl Olyaei


    Full Text Available The acid-catalyzed cyclocondensation of N,N'-bisaryl (aryl = 2-pyrimidinyl, 2- pyrazinyl and 4-nitrophenyl methanediamines 5a-c with aqueous formaldehyde in refluxing acetonitrile leads to the formation of the corresponding 1,3,5-triaryl-1,3,5-hexa- hydrotriazines 6a-c. The stoichiometric reactions of 2-aminopyrimidine and 2-amino- pyrazine with aqueous formaldehyde in acetonitrile under reflux conditions also afforded 6a and 6b, respectively. Treatment of 2-aminopyrimidine with aqueous formaldehyde in a 3:2 ratio yielded N,N',N"-tris(2-pyrimidinyldimethylenetriamine (7a as a sole product, which upon subsequent reaction with formaldehyde also afforded 6a. The reaction of N,N'-biphenylmethanediamine with formaldehyde was also investigated.

  17. Crystal structure of 1,3-bis(3-tert-butyl-2-hydroxy-5-methylbenzyl-1,3-diazinan-5-ol monohydrate

    Augusto Rivera


    Full Text Available In the title hydrate, C28H42N2O3·H2O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38°. There are two intramolecular O—H...N hydrogen bonds, each generating an S(6 ring motif. In the crystal, classical O—H...O hydrogen bonds connect the 1,3-diazinane and water molecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0922 (18.

  18. Carburization of tungsten filaments in a hot-wire chemical vapor deposition process using 1,1,3,3-tetramethyl-1,3-disilacyclobutane.

    Tong, L; Shi, Y J


    The alloying of tungsten filament when using 1,1,3,3-tetramethyl-1,3-disilacyclobutane (TMDSCB) in a hot-wire chemical vapor deposition reactor was systematically studied by scanning electron microscopy, Auger electron spectroscopy, analysis of the power consumed by the filament, and in situ mass spectrometric measurements of the gas-phase species produced in the process. Only carburization of the W filament was observed. The carburization is mainly caused by the interaction of methyl radicals with the filament. Graphite as well as both WC and W2C alloys can form on the filament surface, depending on the filament temperatures and source gas pressures. Both WC and graphite are converted to W2C with the diffusion of C into the filament. It is shown that filament carburization affects the consumption rate of the source gas and the intensities of gas-phase reaction products. Gas-phase reactions dominate at T or = 1800 degrees C.

  19. RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) biodegradation in aquifer sediments under manganese-reducing conditions

    Bradley, Paul M.; Dinicola, Richard S.


    A shallow, RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine)–contaminated aquifer at Naval Submarine Base Bangor has been characterized as predominantly manganese-reducing, anoxic with local pockets of oxic conditions. The potential contribution of microbial RDX degradation to localized decreases observed in aquifer RDX concentrations was assessed in sediment microcosms amended with [U-14C] RDX. Greater than 85% mineralization of 14C-RDX to 14CO2 was observed in aquifer sediment microcosms under native, manganese-reducing, anoxic conditions. Significant increases in the mineralization of 14C-RDX to 14CO2 were observed in anoxic microcosms under NO3-amended or Mn(IV)-amended conditions. No evidence of 14C-RDX biodegradation was observed under oxic conditions. These results indicate that microbial degradation of RDX may contribute to natural attenuation of RDX in manganese-reducing aquifer systems.

  20. Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive

    Mohammed, Abdelsalam; Ågren, Hans; Thorvaldsen, Andreas J.; Ruud, Kenneth


    Coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) C 3H 6N 6O 6 molecule is studied by ab initio methods. The results are compared to available experimental observations and against calculations and experimental observations of the conventional non-resonant Raman spectrum for RDX. It is found that all intense bands in the observed CARS spectrum and all Raman differential cross sections are well reproduced by the calculations. The features of the resonant CARS signal vary strongly from the corresponding Raman signal, and are obtained with a considerably larger cross section, a fact that could further facilitate the use of CARS spectroscopy in applications of stand-off detection of gaseous samples at ultra-low concentrations.

  1. Studies on the interactions of 2,5-diphenyl 1,3,4-oxadiazole and 2,5-diphenyl 1,3-oxazole with β-cyclodextrin


    Interactions of 2,5-diphenyl 1,3,4-oxadiazole (PPD) and 2,5-diphenyl 1,3-oxazole (PPO) with β-cyclodextrin (β-CD) are studied by 1H-NMR and steady-state fluorescence measurements, and the stoichiometries and the association constants are estimated. It is found that the hydrophobic interaction is the main driving force for the formation of inclusion complexes of PPD and PPO with β-CD. In the presence of aliphatic alcohols (from 1-propanol to 1-pentanol), PPD and PPO transfer from the CD cavity to the aqueous phase. Quenching experiments of PPD and PPO by iodide further prove the above conclusions. The results suggest that stereo effect is the crucial factor to the inexistence of nanotube in PPD (or PPO)-β-CD systems.

  2. Acacetin Blocks Kv1.3 Channels and Inhibits Human T Cell Activation

    Ning Zhao


    Full Text Available Backgrounds/Aims: Acacetin, a natural flavonoid compound, has been proven to exert anti-inflammatory and immunomodulatory effects. Kv1.3 channels, highly expressed in human T cells, are attractive therapeutic targets to treat inflammatory and immunological disorders. The present study was designed to characterize the inhibition of Kv1.3 channels by Acacetin in human T cells and examine its role in T cell activation. Methods: Whole-cell patch-clamp was applied to record the Kv1.3 and KCa currents in human T cells; Western blot was used to detect Kv1.3 expression as well as NFAT1 and NF-κB activity; Fluo-4, CCK-8 and an ELISA kit were used to measure Ca2+ influx, proliferation, and IL-2 secretion, respectively. Results: Acacetin decreased the Kv1.3 current, accelerated the decay rate and negatively shifted the steady-state inactivation curves in a concentration-dependent manner. The IC50 values at +40 mV for peak and the current at end of pulse were 21.09 ± 2.75 and 3.63 ± 0.25 µmol/L, respectively. Treatment with Acacetin for 24 h significantly inhibited Kv1.3 protein expression. Additionally, paralleling Kv1.3 inhibition, Acacetin also inhibited Ca2+ influx, the Ca2+-activated transcription factors NFAT1, NF-κB p65/p50 activity, and proliferation as well as IL-2 production. Small interfering RNA against Kv1.3 reduced the inhibitory effect of Acacetin on IL-2 secretion. Conclusions: Acacetin blocks the Kv1.3 channel and inhibits human T cell activation. This action most likely contributes to its immunomodulatory and anti-inflammatory actions.

  3. Glutathione transferases and glutathionylated hemoglobin in workers exposed to low doses of 1,3-butadiene.

    Primavera, Alessandra; Fustinoni, Silvia; Biroccio, Antonino; Ballerini, Sabrina; Urbani, Andrea; Bernardini, Sergio; Federici, Giorgio; Capucci, Enrico; Manno, Maurizio; Lo Bello, Mario


    We evaluated glutathione transferase (GST) activities and the levels of glutathionylated hemoglobin in the RBC of 42 workers exposed to 1,3-butadiene in a petrochemical plant, using 43 workers not exposed to 1,3-butadiene and 82 foresters as internal and external controls, respectively. Median 1,3-butadiene exposure levels were 1.5, 0.4, and 0.1 microg/m3 in 1,3-butadiene-exposed workers, in workers not directly exposed to 1,3-butadiene, and in foresters, respectively. In addition, we determined in the peripheral blood lymphocytes of the same individuals the presence of GST polymorphic genes GSTT1 and GSTM1 and the distribution of GSTP1 allelic variants. Comparing the mean values observed in petrochemical workers with those of control foresters, we found a marked decrease of GST enzymatic activity and a significant increase of glutathionylated hemoglobin in the petrochemical workers. A weak but significant negative correlation was found between levels of 1,3-butadiene exposure and GST activity, whereas a positive correlation was found between 1,3-butadiene exposure and glutathionylated hemoglobin. A negative correlation was also observed between GST activity and glutathionylated hemoglobin. No influence of confounders was observed. Using a multiple linear regression model, up to 50.6% and 41.9% of the variability observed in glutathionylated hemoglobin and GST activity, respectively, were explained by 1,3-butadiene exposure, working setting, and GSTT1 genotype. These results indicate that occupational exposure to 1,3-butadiene induces an oxidative stress that impairs the GST balance in RBC, and suggest that GST activity and glutathionylated hemoglobin could be recommended as promising biomarkers of effect in petrochemical workers.

  4. Cosubstrate independent mineralization of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by a Desulfovibrio species under anaerobic conditions.

    Arnett, Clint M; Adrian, Neal R


    Past handling practices associated with the manufacturing and processing of the high explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) has resulted in extensive environmental contamination. In-situ biodegradation is a promising technology for remediating RDX contaminated sites but often relies on the addition of a cosubstrate. A sulfate-reducing bacterium isolated from an RDX-degrading enrichment culture was studied for its ability to grow on RDX as a sole source of carbon and nitrogen and for its ability to mineralize RDX in the absence of a cosubstrate. The results showed the isolate degraded 140 muM RDX in 63 days when grown on RDX as a carbon source. Biomass within the carbon limited culture increased 9-fold compared to the RDX unamended controls. When the isolate was incubated with RDX as sole source of nitrogen it degraded 160 muM RDX in 41 days and exhibited a 4-fold increase in biomass compared to RDX unamended controls. Radiolabeled studies under carbon limiting conditions with (14)C-hexahydro-1,3,5-trinitro-1,3,5-triazine confirmed mineralization of the cyclic nitramine. After 60 days incubation 26% of the radiolabel was recovered as (14)CO(2), while in the control bottles less than 1% of the radiolabel was recovered as (14)CO(2). Additionally, approximately 2% of the radiolabeled carbon was found to be associated with the biomass. The 16S rDNA gene was sequenced and identified the isolate as a novel species of Desulfovibrio, having a 95.1% sequence similarity to Desulfovibrio desulfuricans. This is the first known anaerobic bacterium capable of mineralizing RDX when using it as a carbon and energy source for growth.

  5. Highly stereoselective synthesis of functionalized 1,3-dienes from a new allyl bromide

    Asma Fray


    Full Text Available New and highly functionalized 1,3-dienes 3 and 4 have been synthesized via two different pathways starting from allyl bromide 1. Firstly, the reaction of allyl bromide 1 with triethylphosphite leads to an allylphosphonate 2, which undergoes the Wittig-Horner reaction with a range of saturated and unsaturated aldehydes gives rise to the corresponding 1,3-dienes 3. Secondly, a highly stereoselective reaction between allyl bromide 1 and nitroalkane salts, offers the possibility to obtaining functionalized (E-1,3-dienes 4.

  6. 1,3-Propanediol production by new recombinant Escherichia coli containing genes from pathogenic bacteria.

    Przystałowska, Hanna; Zeyland, Joanna; Szymanowska-Powałowska, Daria; Szalata, Marlena; Słomski, Ryszard; Lipiński, Daniel


    1,3-Propanediol (1,3-PDO) is an organic compound, which is a valuable intermediate product, widely used as a monomer for synthesizing biodegradable polymers, increasing their strength; as well as an ingredient of textile, cosmetic and medical products. 1,3-PDO is mostly synthesized chemically. Global companies have developed technologies for 1,3-PDO synthesis from petroleum products such as acrolein and ethylene oxide. A potentially viable alternative is offered by biotechnological processes using microorganisms capable of synthesizing 1,3-PDO from renewable substrates (waste glycerol, a by-product of biofuel production, or glucose). In the present study, genes from Citrobacter freundii and Klebsiella pneumoniae were introduced into Escherichia coli bacteria to enable the synthesis of 1,3-PDO from waste glycerol. These strains belong to the best 1,3-PDO producers, but they are pathogenic, which restricts their application in industrial processes. The present study involved the construction of two gene expression constructs, containing a total of six heterologous glycerol catabolism pathway genes from C. freundii ATCC 8090 and K. pneumoniae ATCC 700721. Heterologous genes encoding glycerol dehydratase (dhaBCE) and the glycerol dehydratase reactivation factor (dhaF, dhaG) from C. freundii and gene encoding 1,3-PDO oxidoreductase (dhaT) from K. pneumoniae were expressed in E. coli under the control of the T7lac promoter. An RT-PCR analysis and overexpression confirmed that 1,3-PDO synthesis pathway genes were expressed on the RNA and protein levels. In batch fermentation, recombinant E. coli bacteria used 32.6gl(-1) of glycerol to produce 10.6 gl(-1) of 1,3-PDO, attaining the efficiency of 0.4 (mol₁,₃-PDO molglycerol(-1)). The recombinant E. coli created is capable of metabolizing glycerol to produce 1,3-PDO, and the efficiency achieved provides a significant research potential of the bacterium. In the face of shortage of fossil fuel supplies and climate warming

  7. Synthesis of new 4,6-disubstituted-1,3-oxazinan-2-one analogues

    Arun Jyoti Borah; Prodeep Phukan


    1,3-Oxazinan-2-one analogues are important heterocyclic compounds having significant biological activities. This study reports the synthesis of eight new 4,6-disubstituted -1,3-oxazinan-2-one analogues from corresponding homoallylic carbamates. Homoallylic carbamates were synthesized via a three-component reaction of aldehyde, allyltrimethylsilane and benzyl carbamate in presence of iodine as catalyst. In the next step, homoallylic carbamates were subjected to Sharpless dihydroxylation (racemic) to produce 3,4-dihydroxybutylcarbamate derivatives. This product was then treated with NaH in tetrahydrofuran (THF) to produce the desired 6-(hydroxymethyl)-1,3-oxazinan-2-one in high yield.

  8. Synthesis and Characterization of Mono- and Bicycle Heterocyclic Derivatives Containing 1, 2,4-Triazole, 1,3,4-Thiadiazine and 1,3-Thiazole Rings

    Navabeh Nami


    Full Text Available Reaction of tartaric acid with thiocarbohydrazide (2 and thiosemicarbazide (6 afforded 1,2-bis(4-amino-5-mercapto-4H-1,2,4-triazol-3-yl-ethane-1,2-diol (3 and 1,2-bis(5-mercapto-4H-1,2,4-triazol-3-yl-ethane-1,2-diol (7. Reaction of compounds 3 and 7 with DMAD (dimethylacety lendi carboxylate and DEAD (diethylacetylendicarboxylate gave 1,2-bis(7-[(z-methoxycarbonylmethylen]-5,6-dihydro-5H-6-one-[1,2,4] riazolo[3,4-b] [1,3,4] thiadiazin-3-yl-ethan-1,2-diol (4, 1,2-bis(7-[(z-ethoxycarbonylmethylen] -5,6-dihydro -5H-6-one-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl-ethan-1,2- diol (5 and 1,2-bis(6-[(z-methoxycarbonylmethylen]-5-oxo-[1,3]thiazolo[2,3-c] [1,2,4]triazol-3-yl-ethan-1,2-diol (8 in good yields.

  9. Contourlet-1.3纹理图像检索系统%Contourlet-1.3 texture image retrieval system

    陈新武; 李湘英; 龚俊斌; 田金文


    Focusing on the low retrieval rate of contourlet texture image retrieval system,an anti-aliasing Contourlet-1.3 transform based texture image retrieval system is proposedln the system,the Contourlet-1.3 transform is constructed by anti-aliasing critical subsampled Laplacian pyramid cascaded by critical subsampled directional filter banks, sub-bands energy and standard deviations in contourlet domain are cascaded to form feature vectors,and the similarity metric is Canberra distance.Experimental results show that anti-aliasing contourlet transform based image retrieval system is superior to those of the original contourlet transform, nun-subsampled contourlet system and Contourlet-2.3 under the same system structure with almost same length of feature vectors,retrieval time and memory needed; and anti-aliasing contourlet decomposition structure parameter can make significant effects on retrieval rates.%针对轮廓波变换纹理图像检索系统检索率较低的问题,提出了一种基于较强抗混叠能力的Contourlet- 1.3纹理图像检索系统.该系统采用的Contourlet-1.3变换由抗混叠临界下采样拉普拉斯金字塔级联临界下采样方向滤波器构成,特征向量采用变换域子带系数的能量和标准偏差连接而成,以Canberra距离为相似度度量标准.实验结果表明:在特征向量长度、检索时间、所需存储空间基本相同的情况下,基于抗混叠Contourlet-1.3的检索系统比相同架构的轮廓波变换、无下采样轮廓波变换以及Contourlet-2.3检索系统具有更高的检索率;该检索系统中抗混叠Contourlet变换分解结构参数的选择对于检索率也有较大影响.

  10. Properties of quasi 1-3 piezoelectric PZT-epoxy composites obtained by dielectrophoresis

    Ende, D.A. van den; Bory, B.F.; Groen, W.A.; Zwaag, S. van der


    The dielectric and piezoelectric properties of piezoelectric particleepoxy polymer composites structured into 1-3 composites via dielectrophoresis during curing are reported. The dielectrophoretic alignment induces a textured microstructure in the composite, with particles forming chains in the dire

  11. Iridium-catalyzed annulation of salicylimines with 1,3-dienes.

    Ebe, Yusuke; Nishimura, Takahiro


    Iridium-catalyzed annulation of salicylimines with 1,3-dienes gave high yields of the corresponding 4-aminochromanes with high stereoselectivity. The use of a chiral diene ligand enabled the asymmetric reaction to give 4-aminochromanes with high enantioselectivity.

  12. 1, 3-Dipolar Cycloaddition Reaction between Vinyl Acetate and N-Alkyl Hydroxypyridinium Halide


    1, 3 Dipolar cycloaddition reaction between vinyl acetate and 3-hydroxypyridiniun betaine was performed under solid-liquid phase transfer catalytic condition. This reaction has been successfully used on the synthesis of an analogue of Bao-Gong-Teng A.

  13. Toxins Targeting the KV1.3 Channel: Potential Immunomodulators for Autoimmune Diseases

    Yipeng Zhao


    Full Text Available Autoimmune diseases are usually accompanied by tissue injury caused by autoantigen-specific T-cells. KV1.3 channels participate in modulating calcium signaling to induce T-cell proliferation, immune activation and cytokine production. Effector memory T (TEM-cells, which play major roles in many autoimmune diseases, are controlled by blocking KV1.3 channels on the membrane. Toxins derived from animal venoms have been found to selectively target a variety of ion channels, including KV1.3. By blocking the KV1.3 channel, these toxins are able to suppress the activation and proliferation of TEM cells and may improve TEM cell-mediated autoimmune diseases, such as multiple sclerosis and type I diabetes mellitus.

  14. Production of 1,3-propanediol by Klebsiella pneumoniae using raw ...



    Jan 16, 2012 ... In addition, the fed-batch culture using raw glycerol as the ... renewable carbon source for low-cost 1,3-PD production. ... medium. Fed-batch fermentation experiment ... Glucose was determined with immobilized glucose.

  15. Solvent-free one-pot 1,3-dipolar cycloaddition reactions of dihydropyran derived nitrone

    Bhaskar Chakraborty; Prawin Kumar Sharma; Neelam Rai; Chiran Devi Sharma


    Microwave-induced 1,3-dipolar cycloaddition reactions of dihydropyran derived nitrone with various activated alkenes have been studied in situ and found to afford new isoxazolidine derivatives with moderate selectivity.

  16. Toxins Targeting the Kv1.3 Channel: Potential Immunomodulators for Autoimmune Diseases.

    Zhao, Yipeng; Huang, Jie; Yuan, Xiaolu; Peng, Biwen; Liu, Wanhong; Han, Song; He, Xiaohua


    Autoimmune diseases are usually accompanied by tissue injury caused by autoantigen-specific T-cells. KV1.3 channels participate in modulating calcium signaling to induce T-cell proliferation, immune activation and cytokine production. Effector memory T (TEM)-cells, which play major roles in many autoimmune diseases, are controlled by blocking KV1.3 channels on the membrane. Toxins derived from animal venoms have been found to selectively target a variety of ion channels, including KV1.3. By blocking the KV1.3 channel, these toxins are able to suppress the activation and proliferation of TEM cells and may improve TEM cell-mediated autoimmune diseases, such as multiple sclerosis and type I diabetes mellitus.


    Dömling, Alex; BAYLER, A; Ugi, I.


    In this article* a simple Asinger type one-pot synthesis of 2,5-dihydro-4-hydroxymethyl-1,3-oxazoles is described in six examples. The resulting oxazoles are interesting intermediates in organic synthesis.

  18. A Comparative Study of the Inclusion Complexes of 2-[5'-benzylidene-2'-phenyl-4'-oxo-1', 3'-thiazolidine]-1, 3-benzothiazole and 2-[5'-(p-N,N-dimethylamino- benzylidene-2'-phenyl-4'-oxo-1', 3'-thiazolidine]-1, 3-benzothiazole withβ-Cyclodextrin

    S. Panda


    Full Text Available The compounds 2-[5'-benzylidene-2'-phenyl-4'-oxo-1', 3'-thiazolidine]-1, 3-benzothiazole and 2-[5'-(p-N,N-dimethylamino- benzylidene-2'-phenyl-4'-oxo-1', 3'-thiazolidine]-1, 3-benzothiazole have been synthesized in their purest forms starting from 2-aminobenzothiazole. The inclusion complexes of the above compounds have been prepared with β-cyclodextrin to increase their solubility and bioaccessibility in polar medium. The formation of inclusion complexes have been ascertained by study of spectral characteristic before and after inclusion complex formation. The stability of inclusion complexes and nature of interaction between the host and guest are known from the determination of thermodynamic parameters. Further the antibacterial and antifungal activities of the compounds are determined which is found to increase significantly after inclusion complex formation

  19. Photoelectron spectroscopy and density functional theory study of ConO- (n = 1-3)

    Li, Ren-Zhong; Liang, Jun; Xu, Xi-Ling; Xu, Hong-Guang; Zheng, Wei-Jun


    ConO- (n = 1-3) clusters were investigated with photoelectron spectroscopy and density functional calculations. The vertical detachment energies (VDEs) of ConO- (n = 1-3) were measured to be 1.54 ± 0.04, 1.43 ± 0.08, and 1.42 ± 0.08 eV respectively from their photoelectron spectra. The electron affinity and term energy of CoO were determined to be 1.54 ± 0.04 eV and 0.31 ± 0.04 eV respectively based on the vibrationally resolved photoelectron spectrum of CoO- and theoretical calculations. The structures of ConO- (n = 1-3) were determined by comparison of photoelectron experiments and calculations. The analysis of molecular orbitals shows that the HOMOs of ConO- (n = 1-3) cluster anions are mainly localized on the Co atoms.

  20. Modelling and implementation of 1-3 piezocomposite side scan sonar array

    Shatalov, MY


    Full Text Available Conference “Underwater Acoustic Measurements: Technologies &Results” Heraklion, Crete, Greece, 28th June – 1st July 2005 MODELLING AND IMPLEMENTATION OF 1-3 PIEZOCOMPOSITE SIDE SCAN SONAR ARRAY Michael Shatalov*, Jeremy Wallis*, Kiri...

  1. RP-HPLC Determination of 1,3-Dideoxygalactonojirimycin in Bombycis Faeces

    QI Hui; ZHAO Hui; DING Zhen-ying; ZHU Yuan-yuan


    Objective To establish a simple and rapid method for the determination of 1,3-dideoxygalactonojirimycin in Bombycis Faeces, a potent glucosidase inihibitor, by HPLC. Methods A RP-HPLC method with fluorescence detection has been developed. Results The HPLC method developed in this research has a good reliability including accuracy and precision. The detection limit was less than 72 ng. Conclusion This method is sufficiently sensitive for determining 1,3-dideoxygalactonojirimycin in Bombycis Faeces and other related products.

  2. The 1:1 adduct of caffeine and 2-(1,3-dioxoisoindolin-2-ylacetic acid

    Moazzam H. Bhatti


    Full Text Available In the crystal structure of the title adduct [systematic name: 2-(1,3-dioxoisoindolin-2-ylacetic acid–1,3,7-trimethyl-1,2,3,6-tetrahydro-7H-purine-2,6-dione (1/1], C8H10N4O2·C10H7NO4, the components are linked by an O—H...N hydrogen-bond and no proton transfer occurs.

  3. Effectiveness of the KiVa Antibullying Program: Grades 1-3 and 7-9

    Kärnä, A.; Voeten, M.J.M.; Little, T.D.; Alanen, E.; Poskiparta, E.H.; Salmivalli, C.


    This study investigated the effectiveness of the KiVa Antibullying Program in two samples of students, one from Grades 1-3 (7-9 years old, N = 6,927) and the other from Grades 7-9 (13-15 years old, N = 16, 503). The Grades 1-3 students were located in 74 schools and Grades 7-9 students in 73 schools

  4. Analysis of 3-MCPD and 1,3-DCP in Various Foodstuffs Using GC-MS.

    Kim, Wooseok; Jeong, Yun A; On, Jiwon; Choi, Ari; Lee, Jee-Yeon; Lee, Joon Goo; Lee, Kwang-Geun; Pyo, Heesoo


    3-Monochloro-1,2-propanediol (3-MCPD) and 1,3-dichloro-2-propanol (1,3-DCP) are not only produced in the manufacturing process of foodstuffs such as hydrolyzed vegetable proteins and soy sauce but are also formed by heat processing in the presence of fat and low water activity. 3-MCPD exists both in free and ester forms, and the ester form has been also detected in various foods. Free 3-MCPD and 1,3-DCP are classified as Group 2B by the International Agency for Research on Cancer. Although there is no data confirming the toxicity of either compound in humans, their toxicity was evidenced in animal experimentation or in vitro. Although few studies have been conducted, free 3-MCPD has been shown to have neurotoxicity, reproductive toxicity, and carcinogenicity. In contrast, 1,3-DCP only has mutagenic activity. The purpose of this study was to analyze 3-MCPD and 1,3-DCP in various foods using gas chromatography -mass spectrometry. 3-MCPD and 1,3-DCP were analyzed using phenyl boronic acid derivatization and the liquid-liquid extraction method, respectively. The analytical method for 3-MCPD and 1,3-DCP was validated in terms of linearity, limit of detection (LOD), limit of quantitation, accuracy and precision. Consequently, the LODs of 3-MCPD and 1,3-DCP in various matrices were identified to be in the ranges of 4.18~10.56 ng/g and 1.06~3.15 ng/g, respectively.


    Story Jenny


    Full Text Available β1,3-glucans from fungi, cereals, seaweeds and bacteria have been shown to possess favourable biological and anti-carcinogenic activities including upregulation of phagocytosis, cytokine production enhancement, superoxide and nitrite production; antibody secretion and stimulation of signalling pathways associated with proto-oncogene expression. However, human dietary supplements containing β1,3-glucans vary in efficacy due to glucan source, the lifecycle stage of the source at extraction, extraction methods, purity, concentration and combination with other immunomodulators. A review of efficacy of some commercially available β1,3-glucan products is presented. Three apparently efficacious products in which β1,3-glucan was the only immunomodulator were identified: Glucan #300®, Maitake Gold 404® (diluted Yukiguni Maitake MD Fraction® and Betamune®. A trial of Maitake Gold 404® produced evidence of standardisation problems. It is recommended that Yukiguni Maitake MD Fraction® (a more standardised alternative, Glucan #300® and Betamune® be comparatively trialled at optimal doses across immunological measures and tumor reduction. β1,3-glucans have been shown to be synergistic with conventional cancer therapies and monoclonal antibodies, as well as immunomodulators including vitamin C, transresveratrol, humic acids and Ashwagandha (Withania somnifera. Trialled commercially available products containing immunomodulator combinations have been shown to be inefficacious, apart from RVB300®, a β1,3-glucan/transresveratrol/vitamin C combination. The efficacies of various combinations of β1,3-glucans with other immunomodulators and the details of specific β1,3-glucan/monoclonal antibody synergies in treating particular cancer cell lines, require systematic elucidation.

  6. Delayed myelosuppression with acute exposure to hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and environmental degradation product hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX) in rats

    Jaligama, Sridhar; Kale, Vijay M.; Wilbanks, Mitchell S. [Department of Toxicology, College of Pharmacy, University of Louisiana at Monroe, Monroe, LA 71209 (United States); Perkins, Edward J. [US Army Engineer Research and Development Center, Vicksburg, MS 39180 (United States); Meyer, Sharon A., E-mail: [Department of Toxicology, College of Pharmacy, University of Louisiana at Monroe, Monroe, LA 71209 (United States)


    Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), a widely used munitions compound, and hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX), its N-nitroso product of anaerobic microbial nitroreduction, are contaminants of military sites. Previous studies have shown MNX to be the most acutely toxic among the nitroreduced degradation products of RDX and to cause mild anemia at high dose. The present study compares hematotoxicity with acute oral exposure to MNX with parent RDX. Both RDX and MNX caused a modest decrease in blood hemoglobin and ∼ 50% loss of granulocytes (NOAELs = 47 mg/kg) in female Sprague–Dawley rats observed 14 days post-exposure. We explored the possibility that blood cell loss observed after 14 days was delayed in onset because of toxicity to bone marrow (BM) progenitors. RDX and MNX decreased granulocyte/macrophage-colony forming cells (GM-CFCs) at 14, but not 7, days (NOAELs = 24 mg/kg). The earliest observed time at which MNX decreased GM-CFCs was 10 days post-exposure. RDX and MNX likewise decreased BM burst-forming units-erythroid (BFU-Es) at 14, but not 7, days. Granulocyte–erythrocyte–monocyte–megakaryocyte (GEMM)-CFCs were unaffected by RDX and MNX at 7 days suggesting precursor depletion did not account for GM-CFC and BFU-E loss. MNX added to the culture media was without effect on GM-CFC formation indicating no direct inhibition. Flow cytometry showed no differential loss of BM multilineage progenitors (Thy1.1{sup +}) or erythroid (CD71{sup +}) precursors with MNX suggesting myeloid and erythroid lineages were comparably affected. Collectively, these data indicate that acute exposure to both RDX and MNX caused delayed suppression of myelo- and erythropoiesis with subsequent decrease of peripheral granulocytes and erythrocytes. Highlights: ► Acute oral exposure to munitions RDX causes myelosuppression. ► Environmental degradation product MNX is comparable in effect. ► RDX and MNX are cytotoxic to both myeloid and erythroid

  7. Inhibition of Kv1.3 Channels in Human Jurkat T Cells by Xanthohumol and Isoxanthohumol.

    Gąsiorowska, Justyna; Teisseyre, Andrzej; Uryga, Anna; Michalak, Krystyna


    Using whole-cell patch-clamp technique, we investigated influence of selected compounds from groups of prenylated chalcones and flavonoids: xanthohumol and isoxanthohumol on the activity of Kv1.3 channels in human leukemic Jurkat T cells. Obtained results provide evidence that both examined compounds were inhibitors of Kv1.3 channels in these cells. The inhibitory effects occurred in a concentration-dependent manner. The estimated value of the half-blocking concentration (EC50) was about 3 μM for xanthohumol and about 7.8 μM for isoxanthohumol. The inhibition of Kv1.3 channels by examined compounds was not complete. Upon an application of the compounds at the maximal concentrations equal to 30 μM, the activity of Kv1.3 channels was inhibited to about 0.13 of the control value. The inhibitory effect was reversible. The application of xanthohumol and isoxanthohumol did not change the currents' activation and inactivation rate. These results may confirm our earlier hypothesis that the presence of a prenyl group in a molecule is a factor that facilitates the inhibition of Kv1.3 channels by compounds from the groups of flavonoids and chalcones. The inhibition of Kv1.3 channels might be involved in antiproliferative and proapoptotic effects of the compounds observed in cancer cell lines expressing these channels.

  8. Development of 1.3GHz high-Tc rf SQUID

    Liu Xin-Yuan; Xie Fei-Xiang; Meng Shu-Chao; Dai Yuan-Dong; Li Zhuang-Zhi; Ma Ping; Yang Tao; Nie Rui-Juan; Wang Fu-Ren


    @@ A new high-Tc (HTc) rf SQUID working at around 1.3GHz has been developed to avoid electromagnetic interference such as growing mobile communication jamming. This new system works in a frequency range from 1.23 to 1.42GHz (centred at 1.3GHz), which is not occupied by commercial communication. The sensor used in the 1.3GHz rf SQUID is made of a HTc coplanar superconducting resonator and a large-area HTc superconducting film concentrator. We have achieved in the 1.3GHz HTc rf SQUID system a minimal flux noise of 2.5×10-5φ0/√Hz and a magnetic field sensitivity of 38fT/√Hz in white noise range, respectively. The effective area of the concentrator fabricated on a 15×15mm2 substrate is 1.35mm2. It is shown that the 1.3GHz rf SQUID system has a high field sensitivity. Design and implementation of 1.3GHz HTc rf SQUID offers a promising direction of rf SQUID development for higher working frequency ranges.

  9. A novel downstream process for 1,3-propanediol from glycerol-based fermentation.

    Anand, Pinki; Saxena, Rajendra Kumar; Marwah, Ruchi G


    In this paper, a downstream process for purification of 1,3-propanediol from glycerol-based fermentation broth was investigated. The purification of 1,3-propanediol from fermentation broth was achieved by a process combining microfiltration, charcoal treatment, vacuum distillation, and silica gel chromatography. The broth was first filtered through hollow fiber cartridge, wherein 98.7% of biomass was removed. Soluble proteins and other color impurities in the broth were removed by the use of activated charcoal at optimal concentration of 30 g l(-1) where the soluble proteins in the broth decreased to 0.1 g l(-1) (96.0% protein loss). The obtained broth when concentrated by vacuum distillation resulted in the crystallization of inorganic salts. Subsequently, 1,3-propanediol was purified by gradient chromatography using silica gel as a stationary phase and mixture of chloroform and methanol as a mobile phase. Finally, with the optimal flow rate of 10 ml min(-1) and loading amount of 80 ml, the yield of 1,3-propanediol achieved was 89%. The overall yield of 1,3-propanediol using the proposed procedure was 75.47%. The developed method was found to be a simple, rapid, and efficient procedure for the purification of 1,3-propanediol from fermentation broth.

  10. Glycerol assimilation and production of 1,3-propanediol by Citrobacter amalonaticus Y19.

    Ainala, Satish Kumar; Ashok, Somasundar; Ko, Yeounjoo; Park, Sunghoon


    Citrobacter amalonaticus Y19 (Y19) was isolated because of its ability for carbon monoxide-dependent hydrogen production (water-gas shift reaction). This paper reports the assimilation of glycerol and the production of 1,3-propanediol (1,3-PDO) by Y19. Genome sequencing revealed that Y19 contained the genes for the utilization of glycerol and 1,2-propanediol (pdu operon) along with those for the synthesis of coenzyme B12 (cob operon). On the other hand, it did not possess the genes for the fermentative metabolism of glycerol of Klebsiella pneumoniae, which consists of both the oxidative (dhaD and dhaK) and reductive (dhaB and dhaT) pathways. In shake-flask cultivation under aerobic conditions, Y19 could grow well with glycerol as the sole carbon source and produced 1,3-PDO. The level of 1,3-PDO production was improved when vitamin B12 was added to the culture medium under aerobic conditions. Under anaerobic conditions, cell growth and 1,3-PDO production on glycerol was also possible, but only when an exogenous electron acceptor, such as nitrate or fumarate, was added. This is the first report of the glycerol metabolism and 1,3-PDO production by C. amalonaticus Y19.

  11. Cleavage of carbon-nitrogen bond in 1,3,5-tri-tert-butyl-1,3,5-triazacyclohexane by copper(I) bromide

    Khatua, Suman; Majumdar, Amit


    Reactions of CuCl, CuCl2 and CuBr2 with 1,3,5-tri-tert-butyl-1,3,5-triazacyclohexane (tBu3tach) resulted in the formation of [(tBu3tach-H)+(CuCl2)] (1), [(tBu3tach)(CuCl2)] (2) and [(tBu3tach-H)+(CuBr2)] (3) respectively. Interestingly, CuBr was found to mediate the cleavage of the C-N bonds of tBu3tach in a vast range of solvents, namely, chloroform, dichloromethane, tetrahydrofuran, acetonitrile and methanol to yield [Cu4Br4(tBuNCH2)4] (4) and stands as an example of C-N bond cleavage of 1,3,5-triazacyclohexane rings by copper salts. Compounds 1 and 3 contains amidinium cations and are unstable in solution towards the release of copper. The release of copper from 3 in solution was confirmed by the isolation of the compound, [CuBr(MeCN)] (5). Formation of the amidinium cations [(tBu3tach-H)+] in 1 and 3 may be avoided by the use of PPh3 to yield [(tBu3tach)Cu(PPh3)](PF6) (6), while the coordinated N-tert-butylmethanimine (tBuNCH2) in 4 could be replaced by PPh3 to yield [Cu4Br4(PPh3)4] (7). Complexes 1-7 are characterized by a combination of single crystal X-ray structure determination and/or elemental analysis, NMR, IR, and UV-Vis spectroscopy, and Mass spectrometry.

  12. Dietary Beta-1,3/1,6-Glucans Reduce Clinical Signs of Canine Atopy

    A. C. Beynen


    Full Text Available Problem statement: There was evidence that beta-1,3/1,6-glucans modulate inflammatory activity. In an open, non-controlled trial, purified beta-1,3/1,6-glucans were found to improve the clinical signs of dogs with undefined chronic skin disorders. Given the design of that study, further work was required on the efficacy of beta-1,3/1,6-glucans in the treatment of canine atopy. Approach: The influence of a purified preparation of beta-1,3/1,6-glucans (MacroGard® on canine atopy was assessed in a double-blind, placebo-controlled trial. Privately owned dogs were used and the clinical signs of atopic dermatitis were evaluated by the owners. For a period of 8 weeks, the dogs daily received a complete dry food without (n = 16 or with 800 ppm beta-1,3/1,6-glucans (n = 15. During the trial, all dogs were treated three times with the use of a flea remedy in order to exclude any influence of flea-bite allergy. To assess the severity of atopic dermatitis, the clinical signs scored were itching, redness, scaling, thickening and stripping of skin. Results: For all five clinical signs, the group-mean improvement, expressed as change of severity score over time, was greater in the test group than in the controls. Within each group, the changes for the five clinical signs were added up to arrive at an overall index of improvement of atopic dermatitis. The extra improvement caused by the ingestion of beta-1,3/1,6-glucans was 63%. The difference between the pooled group-mean changes of the scores for the control and test dogs was statistically significant (PConclusion: Beta-1,3/1,6-glucans can be considered safe and it is put forward that a dose of 800 ppm in a dry food is beneficial for dogs with atopic dermatitis.

  13. Catalytic degradation of the soil fumigant 1,3-dichloropropene in aqueous biochar slurry.

    Qin, Jiaolong; Cheng, Yuxiao; Sun, Mingxing; Yan, Lili; Shen, Guoqing


    Biochar has been explored as a cost-effective sorbent of contaminants, such as soil fumigant. However, contaminant-loaded biochar probably becomes a source of secondary air pollution. In this study, biochars developed from cow manure and rice husk at 300°C or 700°C were used to investigate the catalytic degradation of the soil fumigant 1,3-dichloropropene (1,3-D) in aqueous biochar slurry. Results showed that the adsorption of 1,3-D on the biochars was influenced by Langmuir surface monolayer adsorption. The maximum adsorption capacity of cow manure was greater than that of rice husk at the same pyrolysis temperature. Batch experiments revealed that 1,3-D degradation was improved in aqueous biochar slurry. The most rapid 1,3-D degradation occurred on cow manure-derived biochar produced at 300°C (C-300), with t1/2=3.47days. The degradation efficiency of 1,3-D on C-300 was 95.52%. Environmentally persistent free radicals (EPFRs) in biochars were detected via electron paramagnetic resonance (EPR) techniques. Dissolved organic matter (DOM) and hydroxyl radical (·OH) in biochars were detected by using a fluorescence spectrophotometer coupled with a terephthalic acid trapping method. The improvement of 1,3-D degradation efficiency may be attributed to EPFRs and DOM in aqueous biochar slurry. Our results may pose implications in the development of effective reduction strategies for soil fumigant emission with biochar. Copyright © 2016 Elsevier B.V. All rights reserved.

  14. Conversion of 1,3-Propylene Glycol on Rutile TiO2(110)

    Chen, Long; Li, Zhenjun; Smith, R. Scott; Kay, Bruce D.; Dohnalek, Zdenek


    The adsorption of 1,3-propylene glycol (1,3-PG) on partially reduced TiO2(110) and its conversion to products have been studied by a combination of molecular beam dosing and temperature programmed desorption (TPD). When the Ti surface sites are saturated by 1,3-PG, ~80% of the molecules undergo further reactions to yield products that are liberated during the TPD ramp. In contrast to ethylene glycol (EG) and 1,2- propylene glycol (1,2-PG) that yield only alkenes and water at very low coverages (< 0.05 ML), two additional products, HCHO and C2H4, along with propylene (CH3CHCH2) and water are observed for 1,3-PG. Identical TPD line shapes and desorption yields for HCHO and C2H4 suggest that these products result from C-C bond cleavage and are coupled. At higher 1,3-PG coverages (> 0.1 ML), propanal (CH3CH2CHO) and two additional products, 1-propanol (CH3CH2CH2OH) and acrolein (CH2CHCHO), are observed. The desorption of 1-propanol is found to be coupled with the desorption of acrolein, suggesting that these products are formed by the disproportionation of two 1,3-PG molecules. The coverage dependent TPD results further show that propylene formation dominates at low coverages (< 0.3 ML), while the decomposition and disproportionation channels increase rapidly at higher coverages and reach yields comparable to that of propylene at the 1,3-PG saturation coverage of 0.5 ML. The observed surface chemistry clearly shows how the molecular structure of glycols influences their reaction pathways on oxide surfaces.

  15. Targeting the Potassium Channel Kv1.3 Kills Glioblastoma Cells

    Elisa Venturini


    Full Text Available Background/Aims: Glioblastoma (GBM is one of the most aggressive cancers, counting for a high number of the newly diagnosed patients with central nervous system (CNS cancers in the United States and Europe. Major features of GBM include aggressive and invasive growth as well as a high resistance to treatment. Kv1.3, a potassium channel of the shaker family, is expressed in the inner mitochondrial membrane of many cancer cells. Inhibition of mitochondrial Kv1.3 was shown to induce apoptosis in several tumor cells at doses that were not lethal for normal cells. Methods: We investigated the expression of Kv1.3 in different glioma cell lines by immunocytochemistry, western blotting and electron microscopy and analyzed the effect of newly synthesized, mitochondria-targeted, Kv1.3 inhibitors on the induction of cell death in these cells. Finally, we performed in vivo studies on glioma bearing mice. Results: Here, we report that Kv1.3 is expressed in mitochondria of human and murine GL261, A172 and LN308 glioma cells. Treatment with the novel Kv1.3 inhibitors PAPTP or PCARBTP as well as with clofazimine induced massive cell death in glioma cells, while Psora-4 and PAP-1 were almost without effect. However, in vivo experiments revealed that the drugs had no effect on orthotopic brain tumors in vivo. Conclusion: These data serve as proof of principle that Kv1.3 inhibitors kills GBM cells, but drugs that act in vivo against glioblastoma must be developed to translate these findings in vivo.

  16. Platinum(0-1,3-divinyl-1,1,3,3-tetramethyldisiloxane Complex as a Pt Source for Pt/SnO2 Catalyst

    Agnieszka Martyla


    Full Text Available This paper presents new preparation method of Pt/SnO2, an important catalytic system. Besides of its application as a heterogenic industrial catalyst, it is also used as a catalyst in electrochemical processes, especially in fuel cells. Platinum is commonly used as an anode catalyst in low temperature fuel cells, fuelled with alcohols of low molecular weight such as methanol. Platinum(0-1,3-divinyl-1,1,3,3-tetramethyldisiloxane complex was used as a precursor of metallic phase. The aim of the research was to obtain a highly active in electrochemical system Pt/SnO2 catalyst with low metal load. Considering small size of Pt crystallites, it should result in high activity of Pt/SnO2 system. The presented method of SnO2 synthesis allows for obtaining support consisting of nanoparticles. The effect of the thermal treatment on activity of Pt/SnO2 gel was demonstrated. The system properties were investigated using TEM, FTIR (ATR, and XRD techniques to describe its thermal structural evolution. The results showed two electrocatalytical activity peaks for drying at a temperature of 430 K and above 650 K.

  17. Performance of mesophilic anaerobic granules for removal of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from aqueous solution

    An Chunjiang [Department of Environmental Engineering, Xi' an Jiaotong University, Xi' an 710049 (China); Faculty of Engineering and Applied Science, University of Regina, Regina, Saskatchewan, S4S 0A2 (Canada); He Yanling [Department of Environmental Engineering, Xi' an Jiaotong University, Xi' an 710049 (China); Huang Guohe, E-mail: [Faculty of Engineering and Applied Science, University of Regina, Regina, Saskatchewan, S4S 0A2 (Canada); Sino-Canada Research Academy of Energy and Environmental Studies, North China Electric Power University, Beijing 102206 (China); Liu Yonghong [Department of Environmental and Chemical Engineering, Xi' an Polytechnic University, Xi' an 710048 (China)


    The performance of mesophilic anaerobic granules to degrade octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) was investigated under various conditions. The results of batch experiments showed that anaerobic granules were capable of removing HMX from aqueous solution with high efficiency. Both biotic and abiotic mechanisms contributed to the removal of HMX by anaerobic granules under mesophilic conditions. Adsorption appeared to play a significant role in the abiotic process. Furthermore, HMX could be biodegraded by anaerobic granules as the sole substrate. After 16 days of incubation, 99.04% and 96.42% of total HMX could be removed by 1 g VSS/L acclimated and unacclimated granules, respectively. Vancomycin, an inhibitor of acetogenic bacteria, caused a significant inhibition of HMX biotransformation, while 2-bromoethanesulfonic acid, an inhibitor of methanogenic bacteria, only resulted in a slight decrease of metabolic activity. The presence of the glucose, as a suitable electron donor and carbon source, was found to enhance the degradation of HMX by anaerobic granules. Our study showed that sulfate had little adverse effects on biotransformation of HMX by anaerobic granules. However, nitrate had significant inhibitory effect on the extent of HMX removal especially in the initial period. This study offered good prospects of using high-rate anaerobic technology in the treatment of munition wastewater.

  18. Molecular dynamics simulations of hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) using a combined Sorescu-Rice-Thompson AMBER force field.

    Agrawal, Paras M; Rice, Betsy M; Zheng, Lianqing; Thompson, Donald L


    We present the results of molecular dynamics simulations of crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) using the SRT-AMBER force field (P. M. Agrawal et al., J. Phys. Chem. B 2006, 110, 5721), which combines the rigid-molecule force field developed by Sorescu-Rice-Thompson (D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 1997, 101, 798) with the intramolecular interactions obtained from the Generalized AMBER Force Field (Wang et al., J. Comput. Chem. 2004, 25, 1157). The calculated crystal density at room conditions is about 10% lower than the measured value, while the lattice parameters and thermodynamic melting point are within about 5% at ambient pressure. The chair and inverted chair conformation, bond lengths, and bond angles of the RDX molecule are accurately predicted; however, there are some inaccuracies in the calculated orientations of the NO2 groups. The SRT-AMBER force field predicts overall reasonable results, but modifications, probably in the torsional parameters, are needed for a more accurate force field.

  19. Evaluation of Biostimulation and Bioaugmentation To Stimulate Hexahydro-1,3,5-trinitro-1,3,5,-triazine Degradation in an Aerobic Groundwater Aquifer.

    Michalsen, Mandy M; King, Aaron S; Rule, Rebecca A; Fuller, Mark E; Hatzinger, Paul B; Condee, Charles W; Crocker, Fiona H; Indest, Karl J; Jung, Carina M; Istok, Jack D


    Hexahydro-1,3,5-trinitro-1,3,5,-triazine (RDX) is a toxic and mobile groundwater contaminant common to military sites. This study compared in situ RDX degradation rates following bioaugmentation with Gordonia sp. strain KTR9 (henceforth KTR9) to rates under biostimulation conditions in an RDX-contaminated aquifer in Umatilla, OR. Bioaugmentation was achieved by injecting site groundwater (6000 L) amended with KTR9 cells (10(8) cells mL(-1)) and low carbon substrate concentrations (15 mM fructose) carbon substrate concentrations in an effort to stimulate aerobic or anaerobic microbial activity, respectively. Single-well push-pull tests were conducted to measure RDX degradation rates for each treatment. Average rate coefficients were 1.2 day(-1) for bioaugmentation and 0.7 day(-1) for high carbon biostimulation; rate coefficients for low carbon biostimulation were not significantly different from zero (p values ≥0.060). Our results suggest that bioaugmentation with KTR9 is a feasible strategy for in situ biodegradation of RDX and, at this site, is capable of achieving RDX concentration reductions comparable to those obtained by high carbon biostimulation while requiring ~97% less fructose. Bioaugmentation has potential to minimize substrate quantities and associated costs, as well as secondary groundwater quality impacts associated with anaerobic biostimulation processes (e.g., hydrogen sulfide, methane production) during full-scale RDX remediation.

  20. Accurately Predicting the Density and Hydrostatic Compression of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine from First Principles

    SONG HuarJie; HUANG Feng-Lei


    @@ We predict the densities of crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine(RDX)by introducing a factor of(1+1.5×10(-4)T)into the wavefunction-based potential of RDX constructed from first principles using the symmetry-adapted perturbation theory and the Williams-Stone-Misquitta method.The predicted values are within an accuracy of 1%of the density from O to 430K and closely reproduced the RDX densities under hydrostatic compression.This work heralds a promising approach to predicting accurately the densities of high explosives at temperatures and pressures to which they are often subjected,which is a long-standing issue in the field of energetic materials.%We predict the densities of crystalline hexahydro-l,3,5-trinitro-l,3,5-triazine (RDX) by introducing a factor of (1+1.5 x 10~* T) into the wavefunction-based potential of RDX constructed from first principles using the symmetry-adapted perturbation theory and the Williams-Stone-Misquitta method. The predicted values are within an accuracy of 1% of the density from 0 to 430 K and closely reproduced the RDX densities under hydrostatic compression. This work heralds a promising approach to predicting accurately the densities of high explosives at temperatures and pressures to which they are often subjected, which is a long-standing issue in the Beld of energetic materials.

  1. In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation.

    Sviatenko, L K; Gorb, L; Leszczynska, D; Okovytyy, S I; Shukla, M K; Leszczynski, J


    Alkaline hydrolysis of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine), as one of the most promising methods for nitrocompound remediation, was investigated computationally at the PCM(Pauling)/M06-2X/6-311++G(d,p) level of theory. Computational simulation shows that RDX hydrolysis is a highly exothermic multistep process involving initial deprotonation and nitrite elimination, cycle cleavage, further transformation of cycle-opened intermediates to end products caused by a series of C-N bond ruptures, hydroxide attachments, and proton transfers. Computationally predicted products of RDX hydrolysis such as nitrite, nitrous oxide, formaldehyde, formate, and ammonia correspond to experimentally observed ones. Accounting of specific hydration of hydroxide is critical to create an accurate kinetic model for alkaline hydrolysis. Simulated kinetics of the hydrolysis are in good agreement with available experimental data. A period of one month is necessary for 99% RDX decomposition at pH 10. Computations predict significant increases of the reaction rate of hydrolysis at pH 11, pH 12, and pH 13.

  2. Cancer mode of action, weight of evidence, and proposed cancer reference value for hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX).

    Sweeney, Lisa M; Okolica, Michelle R; Gut, Chester P; Gargas, Michael L


    Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX, CAS No. 121-82-4) is a component of munitions formulations, and has been detected in groundwater samples collected at various US military sites. Clean up target levels for RDX may be derived based on consideration of acceptable cumulative human exposure as expressed in toxicity reference values. Evaluations of the cancer weight of evidence and possible modes of action (MOA) for RDX-induced cancer were conducted. It was concluded that the available data provide suggestive evidence of human carcinogenic potential for RDX. While a mutagenic/genotoxic MOA for RDX is unlikely, no alterative MOA is strongly supported by the available data. A nonlinear (threshold) approach to the assessment of human cancer risk was recommended, and a recommended chronic cancer reference dose of 0.08mg/kg/day was derived. For comparison only, computations using a linear approach were also conducted, yielding a cancer risk specific dose of 0.000235mg/kg/day for 1 in 10(5) risk; this value is 2.6-fold higher the current US EPA risk specific dose for 1 in 10(5) risk. Thus, cleanup standards based on human health risk from RDX exposure could potentially depend on the willingness of risk managers to accept a nonlinear MOA and nonlinear toxicity risk value derivation. Published by Elsevier Inc.

  3. Effect of Drying on Particle Size and Sensitivities of Nano hexahydro-1,3,5-trinitro-1,3,5-triazine

    Jie Liu


    Full Text Available Nano hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX was prepared using a bi-directional rotation mill and dried under different conditions (liquid, temperature and drying. It shows that the samples cake seriously and the particles grow up obviously by ordinary drying in different liquids at 70 °C, which occurs again after vacuum drying. With the increase of temperature, the degrees of caking and aggregation are enhanced. Well dispersed sample maintaining constant particle size is extracted by supercritical drying, especially freeze drying. Furthermore, the mechanical sensitivities of I-RDX, O-RDX and F-RDX, of which the average sizes are 88.03 μm, 15.32 μm and 0.16 μm, respectively, are evaluated. Compared with I-RDX, the friction, impact and shock sensitivities of O-RDX are slightly lower. However, the friction, impact and shock sensitivities of F-RDX are reduced by 30%, 99.0% and 59.9%, respectively.

  4. Dissolution and sorption of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and 2,4,6-trinitrotoluene (TNT) residues from detonated mineral surfaces.

    Jaramillo, Ashley M; Douglas, Thomas A; Walsh, Marianne E; Trainor, Thomas P


    Composition B (Comp B) is a commonly used military formulation composed of the toxic explosive compounds 2,4,6-trinitrotoluene (TNT), and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Numerous studies of the temporal fate of explosive compounds in soils, surface water and laboratory batch reactors have been conducted. However, most of these investigations relied on the application of explosive compounds to the media via aqueous addition and thus these studies do not provide information on the real world loading of explosive residues during detonation events. To address this we investigated the dissolution and sorption of TNT and RDX from Comp B residues loaded to pure mineral phases through controlled detonation. Mineral phases included nontronite, vermiculite, biotite and Ottawa sand (quartz with minor calcite). High Performance Liquid Chromatography and Attenuated Total Reflectance Fourier Transform Infrared spectroscopy were used to investigate the dissolution and sorption of TNT and RDX residues loaded onto the mineral surfaces. Detonation resulted in heterogeneous loading of TNT and RDX onto the mineral surfaces. Explosive compound residues dissolved rapidly (within 9 h) in all samples but maximum concentrations for TNT and RDX were not consistent over time due to precipitation from solution, sorption onto mineral surfaces, and/or chemical reactions between explosive compounds and mineral surfaces. We provide a conceptual model of the physical and chemical processes governing the fate of explosive compound residues in soil minerals controlled by sorption-desorption processes. Published by Elsevier Ltd.

  5. Growth changes of eighteen herbaceous angiosperms induced by Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in soil.

    Hagan, Frank L; Koeser, Andrew K; Dawson, Jeffrey O


    Study objectives were to describe and quantify growth responses (tolerance as shoot and root biomass accumulation) to soil-applied Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) treatments of eighteen terrestrial, herbaceous, angiospermous species and also; to determine how much of RDX, RDX transformation products, total N and RDX-derived N accumulated in the foliage. RDX altered growth of eighteen plant species or cultivars at levels of 100, 500, and 1,000 mg kg(-1)dry soil in a 75-d greenhouse study. Sixteen species or cultivars exhibited growth inhibition while two were stimulated in growth by RDX. A maximum amount of foliar RDX in a subset of three plant species was 36.0 mg per plant in Coronilla varia. Foliar concentrations of transformation products of RDX were low relative to RDX in the subset of three species. The proportion of RDX-N with respect to total N was constant, suggesting that foliar RDX transformation did not explain differences in tolerance. There was a δ (15)N shift towards that of synthetic RDX in foliage of the three species at a level of 1,000 mg kg(-1) RDX, proportional in magnitude to uptake of N from RDX and tolerance ranking.Reddened leaf margins for treated Sida spinosa indicate the potential of this species as a biosensor for RDX.

  6. Biotransformation of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by a prospective consortium and its most effective isolate Serratia marcescens

    Young, D.M.; Ogden, K.L. [Univ. of Arizona, Tucson, AZ (United States). Dept. of Chemical and Environmental Engineering; Unkefer, P.J. [Los Alamos National Lab., NM (United States). Chemical Science and Technology Div.


    The biotransformation of hexahydro-1,3,5-trinitro-1,3,5 triazine (RDX) has been observed in liquid culture by a consortium of bacteria found in horse manure. Five types of bacteria were found to predominate in the consortium and were isolated. The most effective of these isolates at transforming RDX was Serratia marcescens. The biotransformation of RDX by all of these bacteria was found to occur only in the anoxic stationary phase. The process of bacterial growth and RDX biotransformation was quantified for the purpose of developing a predictive type model. Cell growth was assumed to follow Monod kinetics. All of the aerobic and anoxid growth parameters were determined: {mu}{sub max}, K{sub s}, and Y{sub x/s}. RDX was found to competitively inhibit cell growth in both atmospheres. Degradation of RDX by Serratia marcescens was found to proceed through the stepwise reduction of the three nitro groups to nitroso groups. Each of these reductions was found to be first order in both component and cell concentrations. The degradation rate constant for the first step in this reduction process by the consortium was 0.022 L/g cells {center_dot} h compared to 0.033 L/g cells {center_dot} h for the most efficient isolate.

  7. Toxicologic and histopathologic response of the terrestrial salamander Plethodon cinereus to soil exposures of 1,3,5-trinitrohexahydro-1,3,5-triazine.

    Johnson, M S; Paulus, H I; Salice, C J; Checkai, R T; Simini, M


    Red-backed salamanders (Plethodon cinereus) were exposed to four different concentrations of 1,3,5-trinitrohexahydro-1,3,5-triazine (RDX) in soil under controlled laboratory conditions for 28 days. Wild-caught P. cinereus (N = 20/treatment) were exposed to target concentrations of 5,000, 1000, 100, 10, and 0 mg RDX/kg soil (dry wt) using a microcosm design. Animals were fed 5 to 10 uncontaminated mutant Drosophila flies every 3 days and monitored daily. Animals were weighed 1 day before being placed in treatment and weekly thereafter. RDX concentrations in soil were analytically determined after the compound was added and mixed at the beginning, the midpoint, and the end of exposure. RDX soil concentrations were relatively stable throughout the exposure period. Signs of overt toxicity were observed primarily in the highest exposure group. Salamanders exposed to 5,000 mg RDX/kg soil exhibited signs of neuromuscular effects (lethargy, gaping, hypersensitivity, tremors) and exhibited significant weight loss. A single moribund animal from this group lost >20% of its original body weight and was killed. Animals in this exposure group also lost weight relative to animals in other treatments. Histopathologic evaluations, including an evaluation of melanomacrophage parameters, indicated no strong treatment-related findings. This study provided information regarding the effects from subchronic dermal exposure of a terrestrial amphibian species to RDX in soil and provides a microcosm approach to the evaluation of toxicity of contaminants in soil to a terrestrial vertebrate.

  8. Fate of the explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in soil and bioaccumulation in bush bean hydroponic plants

    Harvey, S.D.; Fellows, R.J.; Cataldo, D.A.; Bean, R.M. (Pacific Northwest Lab., Richland, WA (United States))


    Soils amended with [[sup 14]C]hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) were sampled over 60 d and subjected to exhaustive Soxhlet extraction followed by HPLC analysis. RDX was the only radiolabeled compound observed in soil extracts. Emission of volatile organics and [sup 14]CO[sub 2] from soil accounted for only 0.31 % of the amended radiolabel. Mass balance for RDX-amended soil was better than 84% throughout the two-month study. The analytical method developed for plants involved acid hydrolysis, solvent extraction, fractionation on Florisil adsorbent and separation by HPLC. The described methodology allowed for RDX recovery of 86 [+-] 3% from fortified bush bean leaf tissue. Further experiments were conducted with bush bean plants maintained on RDX-containing hydroponic solutions. Hydroponic plants did not emit detectable amounts of [sup 14]CO[sub 2] or radiolabeled volatile organics. Analysis of the plant tissue indicated bioaccumulation of RDX in the aerial tissues of hydroponic plants exposed for either 1 or 7 d. Metabolism of RDX to polar metabolites was observed in plants exposed for 7 d.

  9. Preparation and Characterization of xLi2MnO3·(1-x)Li[Ni1/3Mn1/3Co1/3]O2Cathode Materials for Lithium-Ion Batteries%锂离子电池正极材料xLi2MnO3·(1-x)Li[Ni1/3Mn1/3Co1/3]O2的制备及表征

    王昭; 吴锋; 苏岳锋; 包丽颖; 陈来; 李宁; 陈实


    以过渡金属乙酸盐和乙酸锂为原料,柠檬酸为螯合剂,通过溶胶-凝胶法结合高温煅烧法制备了锂离子电池富锂锰基正极材料xLi2MnO3·(1 -x)Li[Ni1/3Mn1mCo1/3]O2,采用X射线衍射(XRD),扫描电子显微镜(SEM)和电化学性能测试对所得样品的结构,形貌及电化学性能进行了表征.结果表明:x=0.5时,在900℃下煅烧12h得到颗粒均匀细小的层状xLi2MnO3·(1 -x)Li[Ni1/3Mn1/nCo1/3]O2材料,并具有良好的电化学性能,在室温下以20mA· g-1的电流密度充放电,2.0-4.8V电位范围内首次放电比容量高达260.0 mAh·g-1,循环40次后放电比容量为244.7 mAh·g-1,容量保持率为94.12%.%The lithium rich cathode materials xLi2Mn03 (I-xJLifNii/sMn^CoioJOz (x=0.4, 0.5, 0.6) were successfully synthesized via sol-gel method with calcination in air. The transition metal acetate, lithium acetate, and citric acid were used as raw materials. The as-prepared materials were characterized by X-ray diffraction (XRD), scaning electron microscopy (SEM), and electrochemical tests. The material 0.5Li2MnO3' 0.5LiNiiraMni/3COio]O2, which was obtained after calcination at 900 °C for 12 h, exhibited fine microstructures and good electrochemical performance. When cycled at 2.0-4.8 V with a current density of 20 Ma-g"1 at room temperature, 0.5Li2MnO3'0.5LiNii/3lv1ni/3Coi/3]C>2 delivered a initial discharge specific capacity of 260.0 mAh-g"1, and maintained a capacity of 244.7 mAh-g"1 after 40 cycles (capacity retention 94.12%).

  10. Developmental expression of proprotein convertase 1/3 in the rat

    Lee, Y C; Damholt, A B; Billestrup, N;


    in the developing pancreas. Thus, we have identified a novel PC1/3 mRNA transcript in the rat by using sequence-specific probes and have demonstrated that the developmental expression of prohormone convertase PC1/3 is confined primarily to pancreas and intestine, suggesting that it may play a possible role...... described previously. RT-PCR of RNA isolated from rat embryonic tissues using a primer set corresponding to the 3' end of the PC1/3 sequence showed a steady increase of expression in fetal pancreas and intestine during the course of development. In contrast, comparatively high and constant levels of PC1......We have isolated a clone that has 3' end sequence identity with prohormone convertase 1/3 (PC1/3) from a rat islet cDNA library. Northern blot analysis and immunocytochemical studies have confirmed its presence in the endocrine pancreas. Analysis of poly A mRNA from various adult tissues...

  11. Separation of 1,3-Propanediol from Aqueous Solutions by Ion Exchange Chromatography

    Rukowicz Beata


    Full Text Available 1,3-propanediol is a promising monomer with many applications and can be produced by bioconversion of renewable resources. The separation of this product from fermentation broth is a difficult task. In this work, the application of cation exchange resin for the separation of 1,3-propanediol from model aqueous solution was examined. The best effect of separation of 1,3-propanediol from glycerol using sorption method was obtained for H+ resin form, although the observed partition coefficient of 1,3-propanediol was low. On the basis of the results of the sorption of 1,3-propanediol, the ionic forms of the resin were selected and used in the next experiments (H+, Ca2+, Ag+, Na+, Pb2+, Zn2+. The best results in ion exchange chromatography were obtained for cation exchange resin in H+ and Ca2+ form. The use of smaller particle size of resin and a longer length of the column allows to obtain better separation of mixtures.

  12. Dissociation of cephamycin C and clavulanic acid biosynthesis by 1,3-diaminopropane in Streptomyces clavuligerus.

    Leite, Carla A; Cavallieri, André P; Baptista, Amanda S; Araujo, Maria L G C


    Streptomyces clavuligerus produces simultaneously cephamycin C (CephC) and clavulanic acid (CA). Adding 1,3-diaminopropane to culture medium stimulates production of beta-lactam antibiotics. However, there are no studies on the influence of this diamine on coordinated production of CephC and CA. This study indicates that 1,3-diaminopropane can dissociate CephC and CA productions. Results indicated that low diamine concentrations (below 1.25 g l(-1)) in culture medium increased CA production by 200%, but not that of CephC. Conversely, CephC production increased by 300% when 10 g l(-1) 1,3-diaminopropane was added to culture medium. Addition of just L-lysine (18.3 g l(-1)) to culture medium increased both biocompounds. On the other hand, while L-lysine plus 7.5 g l(-1) 1,3-diaminopropane increased volumetric production of CephC by 1100%, its impact on CA production was insignificant. The combined results suggest that extracellular concentration of 1,3-diaminopropane may trigger the dissociation of CephC and CA biosynthesis in S. clavuligerus.

  13. Strain gauges of GaSbFeGa{sub 1.3} eutectic composites

    Aliyev, M.I.; Khalilova, A.A.; Arasly, D.H.; Rahimov, R.N. [National Academy of Sciences, Institute of Physics of Azerbaijan, Baku (Azerbaijan); Tanoglu, M. [Izmir Institute of Technology, Department of Mechanical Engineering, Izmir (Turkey); Ozyuzer, L. [Izmir Institute of Technology, Department of Physics, Izmir (Turkey)


    A needle-shaped metallic FeGa{sub 1.3} phase oriented in a specific direction and uniformly distributed within a GaSb matrix was grown by a vertical Bridgman method. Strain-gauge characteristics, such as strain-sensitivity coefficient (S), temperature coefficient of strain sensitivity (TCS) and temperature coefficient of resistance, of GaSb and GaSbFeGa{sub 1.3} eutectic alloy have been investigated in the range of 200 to 400 K under deformation up to strains of 1.3 x 10{sup -3}. The value of S of the GaSbFeGa{sub 1.3} composition is measured to be 40{+-}5 and its TCS is about 0.2% deg{sup -1} when the current is perpendicular to the needles and the needles are parallel to the plane of the gauge substrate. The strain-sensitivity characteristics are linear and hysteresis free in the investigated temperature range in the aforementioned direction. It was found that GaSbFeGa{sub 1.3}-based strain gauges possess better deformation characteristics than GaSb-based gauges. (orig.)

  14. Electrochemical investigations of antioxidant interactions with radical anion and dianion of 1,3-dinitrobenzene

    Arshad, Nasima [Department of Chemistry, Allama Iqbal Open University, Islamabad (Pakistan); Janjua, Naveed Kausar [Department of Chemistry, Quaid-i-Azam University, Islamabad (Pakistan)], E-mail:; Ahmed, Safeer [Department of Chemistry, Quaid-i-Azam University, Islamabad (Pakistan); Khan, Athar Yaseen [Department of Chemistry, Allama Iqbal Open University, Islamabad (Pakistan); Skibsted, Leif H. [Food Chemistry, Department of Food Science, University of Copenhagen (Denmark)


    Interactions of five antioxidants (AO), quercetin (Q), morin (M), rutin (R), ascorbic acid (AA) and {beta}-carotene ({beta}-C) with anion radical and dianion of 1,3-dinitrobenzene (1,3-DNB) in two aprotic solvents - dimethyl formamide (DMF) and dimethyl sulfoxide (DMSO) - have been studied by cyclic voltammetry using glassy carbon electrode. Electrochemical parameters - peak potential (E{sub p}), half-wave potential (E{sub 1/2}), and peak current (i{sub p}) - for the reduction of 1,3-DNB before and after the addition of various concentrations of antioxidants, were evaluated. A gradual decrease in the oxidation peak current and finally irreversibility in 1,3-DNB radical anion and dianion systems upon the addition of antioxidant, reveals their interactions. The homogeneous bi-molecular rate constant (k{sub 2}) was determined from electrochemical data. In comparison to all other antioxidants used, enhanced homogeneous second order rate constant for the interaction of morin with 1,3-DNB anion radical and dianion, was observed. This aspect is attributable to protonation initiated by hydrogen bonding and greater acidic nature of morin.

  15. Aromatic ring formation in opposed-flow diffusive 1,3-butadiene flames

    Moshammer, Kai


    This paper is concerned with the formation of one- and two-ring aromatic species in near atmospheric-pressure opposed-flow diffusion flames of 1,3-butadiene (1,3-CH). The chemical structures of two different 1,3-CH/Ar-O/Ar flames were explored using flame-sampling molecular-beam mass spectrometry with both electron and single-photon ionization. We provide mole fraction profiles of 47 components as function of distance from the fuel outlet and compare them to chemically detailed modeling results. To this end, the hierarchically developed model described by Seidel et al. [16] has been updated to accurately comprise the chemistry of 1,3-butadiene. Generally a very good agreement is observed between the experimental and modeling data, allowing for a meaningful reaction path analysis. With regard to the formation of aromatic species up to naphthalene, it was essential to improve the fulvene and the C chemistry description in the mechanism. In particular, benzene is found to be formed mainly via fulvene through the reactions of the CH isomers with CH The n-CH radical reacts with CH forming 1,3-pentadiene (CH), which is subsequently oxidized to form the naphthalene precursor cyclopentadienyl (CH). Oxidation of naphthalene is predicted to be a contributor to the formation of phenylacetylene (CH), indicating that consumption reactions can be of similar importance as molecular growth reactions.

  16. Microwave assisted synthesis of core–shell LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4}/C nanocomposite cathode for high-performance lithium-ion batteries

    Li, Huanhuan [Automotive Engineering Research Institute, Jiangsu University, 301 Xuefu Road, Zhenjiang 212013 (China); Li, Yunxing [School of Material Science and Engineering, Jiangsu University, Zhenjiang 212013 (China); Chen, Long; Jiang, Haobin [Automotive Engineering Research Institute, Jiangsu University, 301 Xuefu Road, Zhenjiang 212013 (China); Wei, Jinping [Institute of New Energy Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin 300071 (China); Wang, Hongbo [China Aviation Lithium Battery Co. Ltd., Luoyang 471003 (China); Wang, Yaping, E-mail: [School of Material Science and Engineering, Jiangsu University, Zhenjiang 212013 (China)


    Highlights: • We firstly report a fast microwave heating way to prepare LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4}/C. • The reversible discharge capacity of LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4}/C is about 169 mA h g{sup −1}. • LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4}/C nanocomposite elucidates excellent cyclic stability. • LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4}/C nanocomposite exhibits attractive rate capability. - Abstract: A microwave assisted method is developed for synthesizing pure LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4} and LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4}/C nanocomposite. Olivine LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4} coated with uniform amorphous carbon film of ∼5 nm in thickness with an average size of ∼200 nm is successfully obtained. Compared with pure LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4}, LiFe{sub 1/3}Mn{sub 1/3}Co{sub 1/3}PO{sub 4}/C composite presents enhanced electrochemical Li-ion intercalation performances. It exhibits a high discharge capacity of 169 mA h g{sup −1} at 0.1 C (theoretical capacity is 170 mA h g{sup −1}). The capacity retention is 99% after 30 cycles. Furthermore, the capacities are still retained 101 at 5 C and 76 mA h g{sup −1} and 20 C, respectively. Carbon coating can significantly improve the Li-ion diffusion, the reversibility of lithium extraction/insertion and electrical conductivity of LiCo{sub 1/3}Mn{sub 1/3}Fe{sub 1/3}PO{sub 4}.

  17. Planar cell polarity genes, Celsr1-3, in neural development.

    Feng, Jia; Han, Qi; Zhou, Libing


    flamingo is among the 'core' planar cell-polarity genes, protein of which belongs to a unique cadherin subfamily. In contrast to the classic cadherins, composed of several extracellular cadherin repeats, one transmembrane domain and one cytoplasmic segment linked to catenin binding, Drosophila Flamingo has seven transmembrane segments and a cytoplasmic tail with no catenin-binding sequence. In Drosophila, Flamingo has pleotropic roles in controlling epithelial polarity and neuronal morphogenesis. Three mammalian orthologs of flamingo, Celsr1-3, are widely expressed in the nervous system. Recent work has shown that Celsr1-3 play important roles in neural development, such as in axon guidance, neuronal migration, and cilium polarity. Celsr1-3 single-gene knockout mice exhibit different phenotypes, but there are cooperative interactions among these genes.

  18. Silicon-containing alka-1,3-dienes and their functional derivatives in organic synthesis

    Stadnichuk, M. D.; Voropaeva, T. I.


    Data on the synthesis and chemical reactions of silicon-containing 1,3-dienes are surveyed for the first time in the present review. It is shown that the addition reactions of 1- and 2-triorganosilylalka-1,3-dienes and their derivatives are the most interesting and promising in fine organic synthesis. The application of the trialkylsilyl group as a protecting group and as a new reaction centre, which makes it possible to obtain carbon-carbon or carbon-heteroatom bonds, is examined. It has been found that the double bonds remote from the silicon atom are the most reactive in addition reactions and that regardless of the nature of the reagent the attacking species always binds to the terminal carbon atom of the buta-1,3-diene fragment. The bibliography includes 329 references.

  19. Crystal structure of 2-(3-bromophenyl-1,3-dithiane

    Julio Zukerman-Schpector


    Full Text Available In the title compound, C10H11BrS2, the 1,3-dithiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the remaining four atoms. The bromobenzene ring occupies an equatorial position and forms a dihedral angle of 86.38 (12° with the least-squares plane through the 1,3-dithiane ring. Thus, to a first approximation the molecule has mirror symmetry with the mirror containing the bromobenzene ring and the 1,4-disposed C atoms of the 1,3-dithiane ring. In the crystal, molecules associate via weak methylene–bromobenzene C—H...π and π–π [Cg...Cg = 3.7770 (14 Å for centrosymmetrically related bromobenzene rings] interactions, forming supramolecular layers parallel to [10-1]; these stack with no specific intermolecular interactions between them.

  20. Diastereoselective synthesis of substituted 2-amino-1,3-propanediols from Morita-Baylis-Hillman adducts

    Paioti, Paulo H.S.; Rezende, Patricia; Coelho, Fernando [Laboratorio de Sintese de Produtos Naturais e Farmacos, Instituto de Quimica, Universidade Estadual de Campinas (UNICAMP), SP (Brazil)


    We report herein a new diastereoselective approach to substituted 2-amino-1,3-propanediols with anti relative stereochemistry from Morita-Baylis-Hillman (MBH) adducts. These structural moieties have been used as intermediates for the synthesis of several compounds with relevant pharmacological and commercial interest. In this strategy, substituted anti 2-amino-1,3-propanediols were readily prepared via ozonolysis of allylic diols obtained from MBH adducts, followed by a diastereoselective reductive amination of the substituted 2-oxo-1,3-propanediols. To demonstrate the synthetic utility of these aminodiols, they were transformed into substituted oxazolidine-2-ones, which were also used in the indirect determination of the relative stereochemistry of the aminodiols. (author)

  1. Synthesis and distribution of tritiated N,N`-dibenzoyl-1,3-diaminopropan-2-ol

    Lambert, D.M.; Gallez, Bernard [Universite Catholique de Louvain, Dept. des Sciences Pharmaceutiques, Bruxelles (Belgium)


    Tritiated N,N`-dibenzoyl-1,3-diaminopropan-2-ol, a compound mimicking a diacylglycerol moiety used as a lipid drug carrier was prepared from N,N`-dibenzoyl-1,3-diaminopropan-2-ol by isotopic exchange in the presence of rhodium chloride. Preliminary preparation of the deuterated analog was made in order to assess the position of the substitution. A biodistribution study was carried out in mice after intravenous administration. Five minutes after administration, the level found in the brain was about 9% of the injected dose per g organ. This value decreases to 1 % 3 hours after administration while at the same time radioactive levels measured in the urine increased. (author).

  2. Proprotein convertase 1/3 inhibited macrophages: A novel therapeutic based on drone macrophages

    Marie Duhamel


    Full Text Available We demonstrated here thanks to proteomic, that proprotein convertase 1/3 knockdown macrophages present all the characteristic of activated pro-inflammatory macrophages. TLR4 and TLR9 signaling pathways can be enhanced leading to the secretion of pro-inflammatory factors and antitumor factors. We can control their activation by controlling one enzyme, PC1/3. In a tumor context, PC1/3 inhibition in macrophages may reactivate them and lead to a cytokine storm after stimulation “at distance” with a TLR ligand. Therefore, we name these proprotein convertase inhibited macrophages the “drone macrophages”. They constitute an innovative cell therapy to treat efficiently tumors.

  3. Planar cell polarity genes, Celsr1-3, in neural development

    Jia Feng; Qi Han; Libing Zhou


    flamingo is among the ‘core' planar cell-polarity genes,protein of which belongs to a unique cadherin subfamily.In contrast to the classic cadherins,composed of several cxtracellular cadhcrin repcats,one transmembrane domain and one cytoplasmic segment linked to catenin binding,Drosophila Flamingo has seven transmembrane segments and a cytoplasmic tail with no catenin-binding sequence.In Drosophila,Flamingo has pleotropic roles in controlling epithelial polarity and neuronal morphogenesis.Three mammalian orthologs of flamingo,Celsr1-3,are widely expressed in the nervous system.Recent work has shown that Celsr1-3 play important roles in neural development,such as in axon guidance,neuronal migration,and cilium polarity.Celsr1-3 single-gene knockout mice exhibit different phenotypes,but there are cooperative interactions among these genes.

  4. Mn(III-Initiated Facile Oxygenation of Heterocyclic 1,3-Dicarbonyl Compounds

    Md. Aminul Haque


    Full Text Available The Mn(III-initiated aerobic oxidation of heterocyclic 1,3-dicarbonyl compounds, such as 4-alkyl-1,2-diphenylpyrazolidine-3,5-diones, 1,3-dialkylpyrrolidine-2,4-diones, 3-alkyl-1,5-dimethylbarbituric acids, and 3-butyl-4-hydroxy-2-quinolinone gave excellent to good yields of the corresponding hydroperoxides, which were gradually degraded by exposure to the metal initiator after the reaction to afford the corresponding alcohols. The synthesis of 30 heterocyclic 1,3-dicarbonyl compounds, the corresponding hydroperoxides and the 10 alcohols, their characterization, and the limitations of the procedure are described. In addition, the mechanism of the hydroperoxidation and the redox decomposition of the hydroperoxides are discussed.

  5. [2+2] cycloaddition of 1,3-dienes by visible light photocatalysis.

    Hurtley, Anna E; Lu, Zhan; Yoon, Tehshik P


    [2+2] photocycloadditions of 1,3-dienes represent a powerful yet synthetically underutilized class of reactions. We report that visible light absorbing transition metal complexes enable the [2+2] cycloaddition of a diverse range of 1,3-dienes. The ability to use long-wavelength visible light is attractive because these reaction conditions tolerate the presence of sensitive functional groups that might be readily decomposed by the high-energy UVC radiation required for direct photoexcitation of 1,3-dienes. The resulting vinylcyclobutane products are poised for a variety of further diversification reactions, and this method is consequently expected to be powerfully enabling in the synthesis of complex organic targets. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Density Functional Theory Study of Hydrogen Bonds of Bipyridine with 1,3,5-Benzenetricarboxylic Acid

    LI Quan; ZHAO Keqing


    The hydrogen-bonded dimer and trimer formed between 1,3,5-benzenetricarboxylic acid and bipyridine have been investigated using a density functional theory(DFT)method and 6-31++G** basis set.The interaction enerstretching modes in the dimer and trimer red-shifted relative to those of the 1,3,5-benzenetricarhoxylic acid monomer.The natural bond orbit analysis shows that the inter-molecular charge transfers are 0.60475e and 1.20225e for the dimer and trimer,respectively.Thermodynamic analysis indicates that the formation of trimer is an exothermic H-O intermolecular hydrogen bonds between bipyridine and 1,3,5-benzenetricarboxylic acid,which is in good agreement with the experimental results.

  7. The structure of a glycoside hydrolase family 81 endo-β-1,3-glucanase.

    Zhou, Peng; Chen, Zhongzhou; Yan, Qiaojuan; Yang, Shaoqing; Hilgenfeld, Rolf; Jiang, Zhengqiang


    Endo-β-1,3-glucanases catalyze the hydrolysis of β-1,3-glycosidic linkages in glucans. They are also responsible for rather diverse physiological functions such as carbon utilization, cell-wall organization and pathogen defence. Glycoside hydrolase (GH) family 81 mainly consists of β-1,3-glucanases from fungi, higher plants and bacteria. A novel GH family 81 β-1,3-glucanase gene (RmLam81A) from Rhizomucor miehei was expressed in Escherichia coli. Purified RmLam81A was crystallized and the structure was determined in two crystal forms (form I-free and form II-Se) at 2.3 and 2.0 Å resolution, respectively. Here, the crystal structure of a member of GH family 81 is reported for the first time. The structure of RmLam81A is greatly different from all endo-β-1,3-glucanase structures available in the Protein Data Bank. The overall structure of the RmLam81A monomer consists of an N-terminal β-sandwich domain, a C-terminal (α/α)6 domain and an additional domain between them. Glu553 and Glu557 are proposed to serve as the proton donor and basic catalyst, respectively, in a single-displacement mechanism. In addition, Tyr386, Tyr482 and Ser554 possibly contribute to both the position or the ionization state of the basic catalyst Glu557. The first crystal structure of a GH family 81 member will be helpful in the study of the GH family 81 proteins and endo-β-1,3-glucanases.

  8. Recombinant β-1,3-1,4-glucanase from Theobroma cacao impairs Moniliophthora perniciosa mycelial growth.

    Britto, Dahyana Santos; Pirovani, Carlos Priminho; Andrade, Bruno Silva; Dos Santos, Tassiara Pereira; Pungartnik, Cristina; Cascardo, Júlio Cezar M; Micheli, Fabienne; Gesteira, Abelmon S


    In this work, we identified a gene from Theobroma cacao L. genome and cDNA libraries, named TcGlu2, that encodes a β-1,3-1,4-glucanase. The TcGlu2 ORF was 720 bp in length and encoded a polypeptide of 239 amino acids with a molecular mass of 25.58 kDa. TcGlu2 contains a conserved domain characteristic of β-1,3-1,4-glucanases and presented high protein identity with β-1,3-1,4-glucanases from other plant species. Molecular modeling of TcGlu2 showed an active site of 13 amino acids typical of glucanase with β-1,3 and 1,4 action mode. The recombinant cDNA TcGlu2 obtained by heterologous expression in Escherichia coli and whose sequence was confirmed by mass spectrometry, has a molecular mass of about 22 kDa (with His-Tag) and showed antifungal activity against the fungus Moniliophthora perniciosa, causal agent of the witches' broom disease in cacao. The integrity of the hyphae membranes of M. perniciosa, incubated with protein TcGlu2, was analyzed with propidium iodide. After 1 h of incubation, a strong fluorescence emitted by the hyphae indicating the hydrolysis of the membrane by TcGlu2, was observed. To our knowledge, this is the first study of a cacao β-1,3-1,4-glucanase expression in heterologous system and the first analysis showing the antifungal activity of a β-1,3-1,4-glucanase, in particular against M. perniciosa.

  9. Revisiting the Cellulosimicrobium cellulans yeast-lytic β-1,3-glucanases toolbox: A review

    Ferrer Pau


    Full Text Available Abstract Cellulosimicrobium cellulans (also known with the synonyms Cellulomonas cellulans, Oerskovia xanthineolytica, and Arthrobacter luteus is an actinomycete that excretes yeast cell wall lytic enzyme complexes containing endo-β-1,3-glucanases [EC and] as key constituents. Three genes encoding endo-β-1,3-glucanases from two C. cellulans strains have been cloned and characterised over the past years. The βglII and βglIIA genes from strain DSM 10297 (also known as O. xanthineolytica LL G109 encoded proteins of 40.8 and 28.6 kDa, respectively, whereas the β-1,3-glucanase gene from strain ATCC 21606 (also known as A. luteus 73–14 encoded a 54.5 kDa protein. Alignment of their deduced amino acid sequences reveal that βglII and βglIIA have catalytic domains assigned to family 16 of glycosyl hydrolases, whereas the catalytic domain from the 54.5 kDa glucanase belongs to family 64. Notably, both βglII and the 54.5 kDa β-1,3-glucanase are multidomain proteins, having a lectin-like C-terminal domain that has been assigned to family 13 of carbohydrate binding modules, and that confers to β-1,3-glucanases the ability to lyse viable yeast cells. Furthermore, βglII may also undergo posttranslational proteolytic processing of its C-terminal domain, resulting in a truncated enzyme retaining its glucanase activity but with very low yeast-lytic activity. In this review, the diversity in terms of structural and functional characteristics of the C. cellulans β-1,3-glucanases has been compiled and compared.

  10. Genetic effects of 1,3-butadiene on the mouse testis.

    Brinkworth, M H; Anderson, D; Hughes, J A; Jackson, L I; Yu, T W; Nieschlag, E


    1,3-Butadiene is a known male mouse germ-cell mutagen, to which humans may either be occupationally or environmentally exposed. Prolonged exposure to moderate or high doses in male mice can cause dominant lethal mutations and one report has indicated that 10 week inhalation administration of low doses can result in the production of malformed foetuses. The present study had dual purposes: (a) to attempt to clarify the suspected ability of sub-chronic (6 h/day, 5 days/wk, 10 weeks) low-dose exposure to 1,3-butadiene to induce heritable mutations in mouse male germ cells: (b) investigation of the relationships between testicular DNA damage, testicular DNA repair and foetal outcome. Adult male mice were exposed to low or moderate doses of 1,3-butadiene by inhalation sub-chronically or for a single 6 h period and either used for mating (sub-chronic exposure only) or for studies of DNA damage and repair. Litter size, dominant lethality and numbers of abnormal foetuses were determined the day preceding the normal day of parturition. Testicular DNA damage and repair were assessed by the Comet assay (for DNA damage) and the unscheduled DNA synthesis assay (for DNA repair). 1,3-Butadiene caused a statistically significant increase in dominant lethality at 125 ppm but not 12.5 ppm. No significant increase in DNA repair was found with either dose level or exposure period while only 6 h exposure to 125 ppm caused a small but significant increase in DNA damage as detected by the Comet assay. These effects demonstrate the reproductive genotoxicity of (125 ppm) 1,3-butadiene but do not confirm its ability to cause abnormalities in the offspring via the sperm. It is suggested that the relationship between 1,3-butadiene-induced DNA damage, DNA repair and heritable defects in the offspring may depend on the pattern of metabolites produced.

  11. Evaporative emissions of 1,3-butadiene from petrol-fuelled motor vehicles

    Ye, Y.; Galbally, I. E.; Weeks, I. A.; Duffy, B. L.; Nelson, P. F.

    This study reports the identification and quantification of 1,3-butadiene in petrol and in the evaporative emissions from Australian light-duty passenger vehicles. The mass fraction of 1,3-butadiene in each of the different grades of any brand of Australian petrol was found to be relatively constant for a given marketing area. However, the mass fractions vary significantly between the different brands (or refineries) from 0.004±0.001% to 0.047±0.008%. The measurements of the evaporative emissions of 1,3-butadiene from in-service motor vehicles were performed using standard Australian Design Rule 37/00 (ADR 37/00) Sealed Housing Evaporative Determination (SHED) tests. For post-1985 catalyst equipped vehicles fuelled with unleaded petrol, average evaporative emissions of 1,3-butadiene were 9.4 (0.7-22) and 5.0 (0.1-23) mg per test for diurnal and hot soak SHED tests, respectively. The corresponding average evaporative emissions for the older, pre-1986 non-catalyst equipped vehicles fuelled with leaded petrol were 26.5 (11.7-45.4) and 9.2 (4.3-13.1) mg per test, respectively, about double the observed emissions from newer vehicles. For the complete vehicle set (all ages), the average mass fraction of 1,3-butadiene in the total hydrocarbon (sum of C 1-C 10 hydrocarbons) emission was 0.21±0.14% from the diurnal phase and was 0.11±0.06% from the hot-soak phase. Evaporative emissions were estimated to contribute about 4% (ranging from 1-15%) of the total (exhaust and evaporative) emissions of 1,3-butadiene from Australian motor vehicles.

  12. Trapping efficiency of 1,3-dichloropropene isomers by XAD-4 sorbent tubes for air sampling

    Gao, S.; Pflaum, T.; Qin, R.


    Emission monitoring is necessary to evaluate the impact of air pollutants such as soil fumigants on the environment. Quantifying fumigant emissions often involves the use of air sampling tubes filled with sorbents to trap fumigants. 1,3-dichloropropene (1,3-D) and chloropicrin (CP) are being increasingly used in combination in soil fumigation since the phase-out of methyl bromide. Charcoal and XAD-4 resins are used for trapping 1,3-D and CP, respectively. If one sampling tube can trap both chemicals, the number of samples, the amount of work, and associated costs can be significantly reduced. The objective of this research was to determine the efficiency of XAD-4 sorbent tubes for trapping cis- and trans-1,3-D isomers as a function of flow rate (100-1000 ml min -1) and sampling time period (10-360 min). The results showed that XAD-4 could trap both 1,3-D isomers as efficiently as charcoal, but breakthrough occurred depending on the amount of sorbent materials in a tube, fumigant amount, flow rate and sampling time period. No significant breakthrough was observed from either small (120 mg) or large (600 mg) XAD-4 sorbent tubes over short sampling time periods (≤30 min) at any flow rate. Longer sampling period at low flow rates (100 ml min -1) resulted in ≥50% breakthrough from the small tubes during a 3 h sampling period; but no remarkable breakthrough from the large XAD-4 tubes up to 6 h sampling period when 3.0 mg 1,3-D isomers were tested. Field data showed agreement with laboratory tests. At high flow rates (1000 ml min -1), >40% breakthrough was observed from large XAD-4 sorbent tubes during 3 h trapping tests suggesting that short sampling time intervals are necessary to avoid potential breakthrough of fumigants from the sampling tubes.

  13. Electroacoustic response of 1-3 piezocomposite transducers for high power applications

    Jae Lee, Hyeong; Zhang, Shujun; Geng, Xuecang; Shrout, Thomas R.


    The electroacoustic performance of 1-3 piezoelectric composite transducers with low loss polymer filler was studied and compared to monolithic Pb(Zr,Ti)O3 (PZT) piezoelectric transducers. The 1-3 composite transducers exhibited significantly high electromechanical coupling factor (kt ∼ 0.64) when compared to monolithic counterparts (kt ∼ 0.5), leading to the improved bandwidth and loop sensitivity, being on the order of 67% and −24.0 dB versus 44% and −24.8 dB, respectively. In addition, the ...

  14. 1,3-Diphenylethenylcarbazolyl-Based Monomer for Cross-Linked Hole Transporting Layers

    Maryte Daskeviciene


    Full Text Available A new cross-linkable monomer containing 1,3-diphenylethenylcarbazolyl-based hole-transporting moieties and four reactive epoxy groups, was prepared by a multistep synthesis route from 1,3-bis(2,2-diphenylethenyl-9H-carbazol-2-ol and its application for the in situ formation of cross-linked hole transporting layers was investigated. A high concentration of flexible aliphatic epoxy chains ensures good solubility and makes this compound an attractive cross-linking agent. The synthesized compounds were characterized by various techniques, including differential scanning calorimetry, xerographic time of flight, and electron photoemission in air methods.

  15. Synthesis of isoxazolidines by 1,3-dipolar cycloaddition and their bioactivity

    Cheng Chunsheng; Li Zhinian; Shu Jinyan; Li Tao; Zhang Baoyan


    A series of new isoxazolidines was prepared by 1,3-dipolar cycloaddition of different mono-substituted styrenes with 1,3-dipolar compounds that were prepared by the reaction of N-methylhydroxylamine sulfate with aromatic carbonyl substances.This synthetic pathway for the preparation of isoxazolidines was an ideal process of green chemistry.The synthetic products were 5-substituted isoxazolidines and their structures were characterized by mass and NMR (1H-,13C-,COSY,HSQC,and DEPT) spectrometry,and their bioactivity was investigated indicating that some new compounds inhibited Botrytis cinerea effectively.

  16. 3,3′-Oxybi[isobenzofuran-1(3H-one

    Wenkuan Li


    Full Text Available The title compound, C16H10O5, consists of two isobenzofuran-1(3H-one moieties which are linked by a bridging O atom. The two halves of the molecule display approximate non-crystallographic mirror symmetry. The dihedral angle between the two isobenzofuran-1(3H-one ring systems is 53.18 (6 Å. Two chiral carbon centres are observed in the compound, but their absolute configurations could not be determined. In the crystal structure, intermolecular C—H...O hydrogen bonds link molecules into zigzag chains along c. Additional C—H...O interactions connect adjacent chains.

  17. Tandem dinucleophilic cyclization of cyclohexane-1,3-diones with pyridinium salts

    Mostafa Kiamehr


    Full Text Available The cyclization of cyclohexane-1,3-diones with various substituted pyridinium salts afforded functionalized 8-oxa-10-aza-tricyclo[,7]trideca-2(7,11-dienes. The reaction proceeds by regioselective attack of the central carbon atom of the 1,3-dicarbonyl unit to 4-position of the pyridinium salt and subsequent cyclization by base-assisted proton migration and nucleophilic addition of the oxygen atom to the 2-position, as was elucidated by DFT computations. Fairly extensive screening of bases and additives revealed that the presence of potassium cations is essential for formation of the product.

  18. Quantum dot semiconductor disk laser at 1.3  μm.

    Rantamäki, Antti; Sokolovskii, Grigorii S; Blokhin, Sergey A; Dudelev, Vladislav V; Soboleva, Ksenia K; Bobrov, Mikhail A; Kuzmenkov, Alexander G; Vasil'ev, Alexey P; Gladyshev, Andrey G; Maleev, Nikolai A; Ustinov, Victor M; Okhotnikov, Oleg


    We present a semiconductor disk laser (SDL) emitting at the wavelength of 1.3 μm. The active region of the SDL comprises InAs quantum dots (QDs) that are embedded into InGaAs quantum wells (QWs). An output power over 200 mW is obtained at 15°C, which represents the highest output power reported from QD-based SDLs in this wavelength range. The results demonstrate the feasibility of QD-based gain media for fabricating SDLs emitting at 1.3 μm.

  19. Alpha-defensins 1-3 release by dendritic cells is reduced by estrogen

    Sperling Rhoda


    Full Text Available Abstract Background During pregnancy the immune system of the mother must protect any activation that may negatively affect the fetus. Changes in susceptibility to infection as well as resolution of some autoimmune disorders represent empirical evidence for pregnancy related alterations in immunity. Sex hormones reach extremely high levels during pregnancy and have been shown to have direct effects on many immune functions including the antiviral response of dendritic cells. Among the immunologically active proteins secreted by monocyte derived DCs (MDDC are the alpha-defensins 1-3. This family of cationic antimicrobial peptides has a broad spectrum of microbicidal activity and has also been shown to link innate to adaptive immunity by attracting T cells and immature DCs, which are essential for initiating and polarizing the immune response. Methods We compare culture-generated monocyte derived DCs (MDDCs with directly isolated myeloid dendritic cells (mDCs and plasmacytoid dendritic cells (pDCs and measure their alpha-defensins 1-3 secretion by ELISA both, in basal situations and after hormone (E2 or PG treatments. Moreover, using a cohort of pregnant women we isolated mDCs from blood and also measure the levels of these anti-microbial peptides along pregnancy. Results We show that mDCs and pDCs constitutively produce alpha-defensins 1-3 and at much higher levels than MDDCs. Alpha-defensins 1-3 production from mDCs and MDDCs but not pDCs is inhibited by E2. PG does not affect alpha-defensins 1-3 in any of the populations. Moreover, alpha-defensins 1-3 production by mDCs was reduced in the later stages of pregnancy in 40% of the patients. Conclusions Here, we demonstrate that mDCs and pDCs secrete alpha-defensins 1-3 and present a novel effect of E2 on the secretion of alpha-defensins 1-3 by dendritic cells.

  20. Identification of 1,3-dioxane and 1,3-dioxolanes as compounds causing tastes and odors in drinking water supplies; Identificacion de 1,3-dioxanos y 1,3-dioxolanos como compuestos causantes de gustos y olores en aguas destinadas a abastecimiento publico

    Ventura, F.; Romero, J.; Caixach, J.; Rivera, J.; Gode, L. X.; Ninerola, J. M.; Costa, C.


    A study of organic compounds imparting odor problems in river and groundwater has been conducted. The Tordera aquifer was polluted by 2-alkyl-5,5-dimethyl-1,3-dioxanes and 2-alkyl-4-methyl-1,3-dioxolanes coming from a resin manufacturing plant in the upper course of the river. This study shows the evolution of the groundwater quality after two years of the incidents and how the concentration levels of dioxanes and dioxolanes were lowered after a better treatment of wastewaters by the company. Additional improvements of the analytical methodology are also shown. (Author) 18 refs.

  1. Synthesis and Structure Characterization of Novel Triazole Compounds Containing 1,3-Dioxolane

    XU Liang-zhong; JIAN Fang-fang; NIU Shu-yan; JIANG Zhi-guo


    Five novel triazole compounds containing group 1,3-dioxolane were designed and synthesized by taking difenoconazole as the start compound and changing diphenyl ether for benzyl phenyl ether. Their structures were confirmed by elemental analyses, 1H NMR and IR spectra. The single crystal structure of 2-[4-(2,4-dichlorophenylmethoxy]phenyl-2- (1,2,4-triazol-1-yl) methane-1, 3-dioxolane was determined by means of X-ray diffraction. The preliminary bioassays showed that the synthesized compounds exhibited some activities of fungicides and plant growth regulators.

  2. Pathway for inositol 1,3,4-trisphosphate and 1,4-bisphosphate metabolism.

    Inhorn, R C; Bansal, V S; Majerus, P W


    We prepared [3H]inositol-,3-[32P]phosphate-and 4-[32P]phosphate-labeled inositol phosphate substrates to investigate the metabolism of inositol 1,3,4-trisphosphate and inositol 1,4-bisphosphate. In crude extracts of calf brain, inositol 1,3,4-trisphosphate is first converted to inositol 3,4-bisphosphate, then the inositol 3,4-bisphosphate intermediate is further converted to inositol 3-phosphate. Similarly, inositol 1,4-bisphosphate is converted to inositol 4-phosphate, and no inositol 1-phos...

  3. myo-Inositol 1,3-acetals as early intermediates during the synthesis of cyclitol derivatives.

    Gurale, Bharat P; Sardessai, Richa S; Shashidhar, Mysore S


    Synthetic sequences starting from commercially available myo-inositol necessarily involve protection-deprotection strategies of its six hydroxyl groups. Several strategies have been developed/attempted over the last several decades leading to the synthesis of naturally occurring phosphoinositols, their analogs, and cyclitol derivatives. Of late, myo-inositol 1,3-acetals, which can be obtained by the reductive cleavage of myo-inositol orthoesters have emerged as early intermediates for the synthesis of phosphorylated and other inositol derivatives. This mini-review is an attempt to illustrate the economy and convenience of using myo-inositol 1,3-acetals as early intermediates during syntheses from myo-inositol.

  4. Eu(Ⅲ) complexes involving 1,3,5-triazine diphosphine oxides

    O.Pietraszkiewicz; M.Pietraszkiewicz; J.Karpiuk; M.Jesie(n)


    The 1,3,5-triazine diphosphine oxide ligands with donor-acceptor properties formed strong complexes with europium(Ⅲ) ion in acetonitrile.Spectrophotometric titrations and mass spectra indicated that two ligands coordinated to one europium ion.The stability constants varied from 11.64 to 14.60 (log β).Binary complexes exhibited rather weak luminescence in solution.1,3,5-triazine diphosphine oxides engaged as co-ligands in Eu(Ⅲ) (2-thenoyltrifluoroacetonate)3 complex contributed to the overall photoluminescence and allowed for excitation with longer wavelengths than the parent complex.

  5. Synthesis and biological evaluation of β -aroylpropionic acid based 1,3,4-oxadiazoles

    Husain A


    Full Text Available In the present investigation, two new series, 1-(4-benzylphenyl-3-(5-substituted-1,3,4-oxadiazol-2-yl-1-propanone and 1-(4-ethylphenyl-3-(5-substituted-1,3,4-oxadiazol-2-yl-1-propanone from β-(4-benzylbenzoylpropionic acid and β-(4-ethylbenzoylpropionic acid, respectively, were synthesized and tested for antiinflammatory, analgesic, lipid peroxidation, ulcerogenic and antibacterial actions. A fair number of compounds were found to have good antiinflammatory activity in carrageenan-induced rat paw edema test, while a few compounds showed significant antibacterial activity. The newly synthesized compounds showed very low ulcerogenic action.

  6. catena-Poly[[aqua(imidazolecadmium(II]-μ3-benzene-1,3-dicarboxylato

    Zhengfang Zeng


    Full Text Available In the title compound, [Cd(C8H4O4(C3H4N2(H2O]n, the CdII ion is seven-coordinated by five O atoms from three crystallographically independent benzene-1,3-carboxylate ligands, one N atom from the imidazole ligand and one coordinated water molecule. Neighboring CdII ions are bridged by the benzene-1,3-dicarboxylate ligands, forming a zigzag polymeric chain structure. These chains are further extended into a three-dimensional supramolecular structure through O—H...O and N—H...O hydrogen bonds.

  7. Multicomponent Synthesis of 3,6-Dihydro-2H-1,3-thiazine-2-thiones

    Frans J. J. de Kanter


    Full Text Available Non-fused 3,6-dihydro-2H-1,3-thiazine-2-thiones constitute a so far rather unexplored class of compounds, with the latest report dating back more than two decades. Thiazine-2-thiones contain an endocyclic dithiocarbamate group, which is often found in pesticides, in substrates for radical chemistry and in synthetic intermediates towards thioureas and amidines. We now report the multicomponent reaction (MCR of in situ-generated 1-azadienes with carbon disulfide. With this reaction, a one-step protocol towards the potentially interesting 3,6-dihydro-2H-1,3-thiazine-2-thiones was established and a small library was synthesized.

  8. Multicomponent synthesis of 3,6-dihydro-2H-1,3-thiazine-2-thiones.

    Kruithof, Art; Ploeger, Marten L; Janssen, Elwin; Helliwell, Madeleine; de Kanter, Frans J J; Ruijter, Eelco; Orru, Romano V A


    Non-fused 3,6-dihydro-2H-1,3-thiazine-2-thiones constitute a so far rather unexplored class of compounds, with the latest report dating back more than two decades. Thiazine-2-thiones contain an endocyclic dithiocarbamate group, which is often found in pesticides, in substrates for radical chemistry and in synthetic intermediates towards thioureas and amidines. We now report the multicomponent reaction (MCR) of in situ-generated 1-azadienes with carbon disulfide. With this reaction, a one-step protocol towards the potentially interesting 3,6-dihydro-2H-1,3-thiazine-2-thiones was established and a small library was synthesized.

  9. Selenium-catalyzed Oxidative Carbonylation of Benzylamines to 1,3-Dibenzylureas

    ZHANG Xiaopeng; LI Zhengwei; WANG Ping; FAN Xuesen; ZHANG Guisheng


    A facile,efficient and cost-effective approach to 1,3-dibenzylurea was reported.With cheap and recyclable nonmetal selenium as catalyst,carbon monoxide instead of phosgene derivatives as carbonylation agent and oxygen as oxidant,the selenium-catalyzed oxidative carbonylation reaction of benzylamines can proceed efficiently in one-pot manner in the presence of triethylamine to afford the desired 1,3-dibenzylureas mostly in moderate to excellent yields.Selenium catalyst can be easily recovered due to its phase-transfer catalytic function and recycled.

  10. Fabrication and Performances of 1-3-2 Piezoelectric Ceramic/Polymer Composite

    Likun Wang; Guang Li; Hongliang Du; Lei Qin; Shuxiang Li


    A novel 1-3-2 piezoelectric composite has been developed, which consists of piezoelectric ceramic plate and 1-3 piezoelectric composite. The composite was fabricated by dicing PZT ceramic along mutual perpendicular two directions and then filling epoxy into grooves. The piezoelectric and electromechanical properties of the novel composite were determined.The results show a coefficient d33 of 405 pC/N, a vibration displacement of 113.5 pm, an acoustic impendence of 13.3 Mraly,a bandwidth of 12 kHz and a thickness electromechanical coupling coefficient of 0.56.

  11. Thermal Behaviors of 2-(Dinitromethylene)-1,3- diazacycloheptane (DNDH)%Thermal Behaviors of 2-(Dinitromethylene)-1,3- diazacycloheptane (DNDH)

    吕磊; 徐抗震; 王刚; 罗金安; 宋纪蓉; 王伯周; 赵凤起


    2-(Dinitromethylene)-1,3-diazacycloheptane (DNDH) was prepared by the reaction of 1,1-diamino-2,2-dinitro- ethylene (FOX-7) with 1,4-diaminoethane in NMP. Thermal decomposition behavior of DNDH was studied under the non-isothermal conditions with DSC method, and presents only one intensely exothermic decomposition process The kinetic equation of the decomposition reaction is da/dT= 103388× 3a2/3exp(--3.353 ×10^5/RT)/fl. The critical temperature of thermal explosion is 215.97℃. Specific heat capacity of DNDH was studied with micro-DSC method and theoretical calculation method, and the molar heat capacity is 215.40 Jomol-1,K-1 at 298.15 K. Adiabatic time-to-explosion was calculated to be 92.07 s. DNDH has same thermal stability to FOX-7.

  12. 5-tert-Butyl-2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl-2-thienyl]-1,3-benzoxazole

    Fang-Fang Jian


    Full Text Available The title compound, C26H26N2O2S, was prepared by the reaction of thiophene-2,5-dicarboxylic acid and 2-amino-4-tert-butylphenol. One of the tert-butyl groups is disordered over two conformations, with occupancies of 0.539 (1 and 0.461 (2. The two 1,3-benzoxazole rings are almost planar, with dihedral angles of 0.83 (18 and 1.64 (17° between the five- and six-membered rings. The thiophene ring makes dihedral angles of 21.54 (19 and 4.49 (18° with the planes of the five-membered oxazole rings. The crystal packing is controlled by π–π stacking interactions involving the thiophene and benzene rings, with a centroid–centroid distance of 3.748 (2 Å.

  13. 2-[3-(1,3-Benzothiazol-2-yl-2,2-dimethylpropyl]-2-methyl-2,3-dihydro-1,3-benzothiazole

    Sammer Yousuf


    Full Text Available In the title compound, C20H22N2S2, the five-membered thiazole ring of the 2-methyl-2,3-dihydro-1,3-benzothiazole unit has an envelope conformation. The dihedral angle between the planar [maximum deviation of 0.014 (1 Å for the S atom] benzothiazole ring system and the benzene ring is 78.37 (12°. Two intramolecular C—H...S hydrogen bonds are observed, forming rings of graph-set motif S(6. In the crystal, the molecules are consolidated in pairs through N—H...N hydrogen bonds and are arranged parallel to the b axis.

  14. Biodegradation of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) by Phanerochaete chrysosporium: new insight into the degradation pathway.

    Fournier, Diane; Halasz, Annamaria; Thiboutot, Sonia; Ampleman, Guy; Manno, Dominic; Hawari, Jalal


    Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) is a recalcitrant energetic chemical that tends to accumulate in soil, close to the surface. The present study describes the aerobic biodegradability of HMX using Phanerochaete chrysosporium. When added to 7 day old static P. chrysosporium liquid cultures, HMX (600 nmol) degraded within 25 days of incubation. The removal of HMX was concomitant with the formation of transient amounts of its mono-nitroso derivative (1-NO-HMX). The latter apparently degraded via two potential routes: the first involved N-denitration followed by hydrolytic ring cleavage, and the second involved alpha-hydroxylation prior to ring cleavage. The degradation of 1-NO-HMX gave the ring-cleavage product 4-nitro-2,4-diazabutanal (NDAB), nitrite (NO2 -), nitrous oxide (N2O), and formaldehyde (HCHO). Using [14C]-HMX, we obtained 14CO2 (70% in 50 days), representing three C atoms of HMX. Incubation of real soils, contaminated with either HMX (403 micromol kg(-1)) (military base soil) or HMX (3057 micromol kg(-1)), and RDX (342 micromol kg(-1)) (ammunition soil) with the fungus led to 75 and 19.8% mineralization of HMX (liberated 14CO2), respectively, also via the intermediary formation of 1-NO-HMX. Mineralization in the latter soil increased to 35% after the addition of glucose, indicating that a fungus-based remediation process for heavily contaminated soils is promising. The present findings improve our understanding about the degradation pathway of HMX and demonstrate the utility of using the robust and versatile fungus P. chrysosporium to develop effective remediation processes for the removal of HMX.

  15. High dynamic range emission measurements of shocked energetic materials: Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)

    Bassett, Will P.; Dlott, Dana D.


    A new emission apparatus with high time resolution and high dynamic range was used to study shock-induced ignition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in the form of ultrafine powder (4 ± 3 μm particle size), over a range of impact velocities (0.8-4.3 km s-1) and impact durations (2.5-16 ns). A graybody model was used to extract graybody emissivities and time-dependent temperatures from a few ns to 100 μs. The emission transients consisted of three parts: a 6700 K nanosecond burst during the shocks, a 4000-4500 K temperature spike near 0.3 μs followed by a ˜3300 K tail extending out to ˜100 μs. These temperatures varied remarkably little with impact velocity and duration, while the emission intensities and emissivities changed by over an order of magnitude. The emissivity changes were interpreted with a hot spot model, where hot spot temperatures reached a maximum of 6700 K and the hot spot volume fractions increased from 5% to 100% as impact velocity increased from 1 to 3 km s-1. Changing shock durations in the 2.5-16 ns range had noticeable effects on the microsecond emission. The 0.3 μs temperature spike was much smaller or absent with 2.5 ns shocks, but prominent with longer durations. An explanation for these effects was put forth that invoked the formation of carbon-rich clusters during the shock. In this view, cluster formation was minimal with 2.5 ns shocks, but longer-duration shocks produced increasingly larger clusters, and the 0.3 μs temperature spikes represented cluster ignition.

  16. Validation of a novel extraction method for studying hexahydro-1,3,5-trinitro-1,3,5 triazine (RDX) biodegradation by ruminal microbiota.

    Giarrizzo, J G; Murty, L; Tanaree, D; Walker, K; Craig, A M


    A simple, fast liquid-liquid extraction method was developed for studying hexahydro-1,3,5-trinitro-1,3,5 triazine (RDX) biodegradation using small sample volumes. The method was tested in vitro with anaerobic incubations of RDX with whole rumen fluid (WRF) and a commercial Sporanaerobacter acetigenes strain in methanogenic media for RDX. Additionally, validation experiments were conducted in deionized water in order to show applicability toward various aqueous matrices. Conditions for extraction were as follows: 300 μL of sample were mixed with an equal volume of a 0.34 M ammonium hydroxide solution to reach a basic pH, extracted with a hexane/ethyl acetate 1:1 (v/v) solution (1 mL) and shaken vigorously for 10 s. The resulting organic phase was transferred, then dried under a constant flow of N2 and reconstituted with acetonitrile (300 μL) for HPLC-UV and LC-MS/MS analysis. Percent recovery values were obtained (83-101%) in all matrices for RDX. In WRF (n=3 animals), RDX degradation was observed with almost 100% elimination of RDX after 4 h. The five nitroso and ring cleavage metabolites were observed by mass spectrometry. Liquid cultures of S. acetigenes did not show significant RDX biodegradation activity. RDX extractions from deionized water samples indicated acceptable recoveries with low variability, suggesting suitability of the method for aqueous matrices. Overall, the new method demonstrated acceptable efficiency and reproducibility across three matrices, providing an advantageous alternative for studies where complex matrices and small volume samples are in use. Copyright © 2013 Elsevier B.V. All rights reserved.

  17. Genome Shuffling of Stenotrophomonas maltophilia OK-5 for Improving the Degradation of Explosive RDX (Hexahydro-1,3,5-trinitro-1,3,5-triazine).

    Lee, Bheong-Uk; Choi, Moon-Seop; Kim, Dong-Min; Oh, Kye-Heon


    A genome-shuffled Stenotrophomonas maltophilia strain showing the enhanced ability of RDX degradation was constructed, and its characteristics were compared with those of the wild-type one. The shuffled strain was able to completely degrade 25, 50, and 75 µM RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) within 10, 30, and 50 days, respectively. However, it took 30 and 70 days for the wild-type strain to degrade 25 and 50 µM RDX, respectively, and at day 70, the strain degraded only 67% of 75 µM RDX. The shuffled strain reached its maximum growth at 50-60 days and exhibited approximately 1.5-fold increased cell numbers. SEM revealed more severe damage on the surface of the wild-type cells compared to the genome-shuffled cells. The mRNA levels of dnaK and groEL encoding the heat shock proteins were increased by 2.5-fold and fourfold, and DnaK and GroEL proteins were more highly produced in the shuffled cells. In addition, the mRNA levels of pnrB encoding a TNT nitroreductase, and algA involved in exopolymer biosynthesis, were slightly higher in the shuffled strain, but not as high as those of dnaK and groEL. These results indicate that the genome shuffling rendered the shuffled cells more resistant to RDX stress. A proteomic comparison revealed changes in the production levels of certain proteins including nitrate and cell protection, particularly those involved in metabolism. These proteomic analyses provide clues for understanding the improved RDX degradation by the genome-shuffled S. maltophilia strain.

  18. Analysis of the key intermediates of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) in groundwater: occurrence, stability and preservation.

    Paquet, Louise; Monteil-Rivera, Fanny; Hatzinger, Paul B; Fuller, Mark E; Hawari, Jalal


    Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is a widely used explosive that is present in soils at a number of military sites, including training and testing ranges. Because of its relatively weak adsorption to soil, RDX frequently migrates through the unsaturated zone and causes groundwater contamination. In the environment, RDX can transform to produce mono-, di-, and tri-nitroso derivatives (MNX, DNX, and TNX) and the ring cleavage products methylenedinitramine (MEDINA) and 4-nitro-2,4-diazabutanal (NDAB). The present study was undertaken to analyze RDX and its products in groundwater samples taken from various US military sites. The stability of some of the common transformation intermediates of RDX, including the nitroso derivatives, NDAB and MEDINA, under typical conditions in a groundwater aquifer is not well understood, and appropriate preservation methods for these compounds have not been established. Therefore, we studied the inherent stability of these compounds in deionized water and in groundwater, and evaluated various preservation techniques, including adjustment of pH, temperature, and salinity. NDAB and nitroso derivatives were stable under typical ambient environmental conditions, but MEDINA was highly unstable. The addition of sea salts (10% w/v) was found to stabilize MEDINA when the samples were stored at 4 °C. Using appropriate preservation techniques, we detected nitroso derivatives and NDAB, but no MEDINA, at some of the sites investigated. Stabilizing RDX intermediate products in field samples to allow detection is important because the presence of any of these chemicals can indicate past contamination by RDX and provide insight into the occurrence of in situ natural attenuation.

  19. Geochemical and microbiological processes contributing to the transformation of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in contaminated aquifer material.

    Kwon, Man Jae; O'Loughlin, Edward J; Antonopoulos, Dionysios A; Finneran, Kevin T


    Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is a potential human carcinogen, and its contamination of subsurface environments is a significant threat to public health. This study investigated abiotic and biological degradation of RDX in contaminated aquifer material. Anoxic batch systems were started with and without pre-aeration of aquifer material to distinguish initial biological RDX reduction from abiotic RDX reduction. Aerating the sediment eliminated chemical reductants in the native aquifer sediment, primarily Fe(II) sorbed to mineral surfaces. RDX (50 μM) was completely reduced and transformed to ring cleavage products when excess concentrations (2mM) of acetate or lactate were provided as the electron donor for aerated sediment. RDX was reduced concurrently with Fe(III) when acetate was provided, while RDX, Fe(III), and sulfate were reduced simultaneously with lactate amendment. Betaproteobacteria were the dominant microorganisms associated with RDX and Fe(III)/sulfate reduction. In particular, Rhodoferax spp. increased from 21% to 35% and from 28% to 60% after biostimulation by acetate and lactate, respectively. Rarefaction analyses demonstrated that microbial diversity decreased in electron-donor-amended systems with active RDX degradation. Although significant amounts of Fe(III) and/or sulfate were reduced after biostimulation, solid-phase reactive minerals such as magnetite or ferrous sulfides were not observed, suggesting that RDX reduction in the aquifer sediment is due to Fe(II) adsorbed to solid surfaces as a result of Fe(III)-reducing microbial activity. These results suggest that both biotic and abiotic processes play an important role in RDX reduction under in situ conditions. Copyright © 2011 Elsevier Ltd. All rights reserved.

  20. Investigating differences in the ability of XplA/B-containing bacteria to degrade the explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX).

    Sabir, Dana Khdr; Grosjean, Nicolas; Rylott, Elizabeth L; Bruce, Neil C


    The xenobiotic hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is a toxic explosive and environmental pollutant. This study examines three bacterial species that degrade RDX, using it as a sole source of nitrogen for growth. Although isolated from diverse geographical locations, the species contain near identical copies of genes encoding the RDX-metabolising cytochrome P450, XplA and accompanying reductase, XplB. Sequence analysis indicates a single evolutionary origin for xplA and xplB as part of a genomic island, which has been distributed around the world via horizontal gene transfer. Despite the fact that xplA and xplB are highly conserved between species, Gordonia sp. KTR9 and Microbacterium sp. MA1 degrade RDX more slowly than Rhodococcus rhodochrous 11Y. Both Gordonia sp. KTR9 and Microbacterium sp. MA1 were found to contain single base-pair mutations in xplB which, following expression and purification, were found to encode inactive XplB protein. Additionally, the Gordonia sp. KTR9 XplB was fused to glutamine synthetase, which would be likely to sterically inhibit XplB activity. Although the glutamine synthetase is fused to XplB and truncated by 71 residues, it was found to be active. Glutamine synthetase has been implicated in the regulation of nitrogen levels; controlling nitrogen availability will be important for effective bioremediation of RDX. © FEMS 2017. All rights reserved. For permissions, please e-mail:

  1. Global gene expression in rat brain and liver after oral exposure to the explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX).

    Bannon, Desmond I; Dillman, James F; Hable, Michael A; Phillips, Christopher S; Perkins, Edward J


    RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) is a synthetic, high-impact, relatively stable explosive that has been in use since WWII. Exposure to RDX can occur in occupational settings (e.g., during manufacture) or through the inadvertent ingestion of contaminated environmental media such as groundwater. The toxicology of RDX is dominated by acute clonic-tonic seizures at high doses, which remit when exposure is removed and internal RDX levels decrease. Subchronic studies have revealed few other measurable toxic effects. The objective of this study was to examine the acute effects of RDX on the mammalian brain and liver using global gene expression analysis based on a predetermined maximum internal dose. Male Sprague-Dawley rats were given a single, oral, nonseizure-inducing dose of either 3 or 18 mg/kg RDX in a gel capsule. Effects on gene expression in the cerebral cortex and liver were assessed using Affymetrix Rat Genome 230 2.0 whole genome arrays at 0, 3.5, 24, and 48 h postexposure. RDX blood and brain tissue concentrations rapidly increased between 0 and 3.5 h, followed by decreases at 24 h to below the detection limit at 48 h. Pairwise comparison of high and low doses at each time point showed dramatic differential changes in gene expression at 3.5 h, the time of peak RDX in brain and blood. Using Gene Ontology, biological processes that affected neurotransmission were shown to be primarily down-regulated in the brain, the target organ of toxicity, while those that affected metabolism were up-regulated in the liver, the site of metabolism. Overall, these results demonstrate that a single oral dose of RDX is quickly absorbed and transported into the brain where processes related to neurotransmission are negatively affected, consistent with a potential excitotoxic response, whereas in the liver there was a positive effect on biological processes potentially associated with RDX metabolism.

  2. Metabolism of the explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in a contaminated vadose zone.

    Ronen, Zeev; Yanovich, Yuval; Goldin, Regina; Adar, Eilon


    The aim of this study was to explore biodegradation potential of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in a deep contaminated unsaturated zone over Israel's coastal aquifer. While anaerobic biodegradation potential was observed throughout the profile down to the water table at a depth of 45 m, aerobic biodegradation was limited to the surface of the unsaturated zone. Traces of nitroso-RDX intermediates were detected in the soil samples, indicating possible in situ activity. Polymerase chain reaction and denaturing gradient gel electrophoresis analysis revealed that the microbial population in the soil consisted of protobacteria, but no known RDX degraders were detected. However, a 16S rRNA gene sequence most similar to Sphingomonas sp. was detected at all depths. Biodegradation rates were faster in the surface (0 and 1m) versus deeper soil samples (22 and 45 m) and were not affected under anaerobic conditions by the presence of nitrate, indicating a concurrent reduction of both compounds. RDX half-life in the surface soil was mostly dependent on carbon content and to lesser extent on soil moisture. Biomineralization of RDX to CO(2) was confirmed by incubating surface soil with (14)C-labeled RDX. An aerobic RDX-degrading bacterium, identified as Gordonia sp., was isolated from the soil: it degraded RDX aerobically and produced 4-nitro-2,4-diazabutanal. This study, the first to explore RDX biodegradation in the deep vadoze zone, indicates biodegradation potential throughout the profile, which is likely to support natural attenuation.

  3. 1,3,5-Tri- and 1,3,4,5-tetra-substituted 1,4-diazepin-2-one solid-phase synthesis.

    Iden, Hassan S; Lubell, William D


    Solid-phase syntheses of 1,3,5-tri-substituted and 1,3,4,5-tetra-substituted 1,4-diazepin-2-ones 15-18 have been accomplished by employing inexpensive commercially available alpha- and beta-amino acids on Wang resin. Reductive amination of the imine formed by condensation of Wang aldehyde resin respectively with beta-alaninate 2 and beta-homophenylalaninate 3, followed by aminoacylation with a set of alpha-N-Boc amino acids (Phe epsilon-( Z)-Lys, and Leu) gave tertiary amide resins 7 and 8. Exposure of resins 7 and 8 to an excess of vinyl magnesium bromide in the presence of copper cyanide gave the corresponding gamma,delta-unsaturated ketone resins 9 and 10 by way of a cascade addition. Diazepinones were made by Boc deprotection and intramolecular reductive amination. To diversify the heterocycle, N-alkylation was performed using a series of alkyl halides. Alternatively, diazepinones 15e-g were obtained from treatment of methyl beta-alaninate resins 4 and 20 under similar copper-catalyzed cascade conditions to afford the gamma,delta-unsaturated ketone 21, which was acylated using alpha-N-Fmoc-amino acids (Phe, Trp, gamma-(t-Bu)-Glu). Formation of diazepinones 15 followed a similar protocol, after Fmoc removal with piperidine. Cleavage of the heterocycles with TFA/TES 95:5 gave the N1-p-hydroxybenzyl diazepinones 15-18 in overall isolated yields from 6 to 24% after purification in purities ranging from 81 to 100% according to LCMS analysis.

  4. Neutralization of haemorrhagic activity of viper venoms by 1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile.

    Sunitha, Kabburalli; Hemshekhar, Mahadevappa; Gaonkar, Santosh Laxman; Sebastin Santhosh, Martin; Suresh Kumar, Muthuvel; Basappa; Priya, Babu Shubha; Kemparaju, Kempaiah; Rangappa, Kanchugarakoppal Subbegowda; Nanjunda Swamy, Shivananju; Girish, Kesturu Subbaiah


    Viper envenomation undeniably induces brutal local manifestations such as haemorrhage, oedema and necrosis involving massive degradation of extracellular matrix at the bitten region and many a times results in dangerous systemic haemorrhage including pulmonary shock. Snake venom metalloproteases (SVMPs) are being considered to be the primary culprits for the venom-induced haemorrhage. As a consequence, the venom researchers and medical practitioners are in deliberate quest of SVMP inhibitors. In this study, we evaluated the inhibitory effect of 1-(3-dimethylaminopropyl)-1-(4-fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile (DFD) on viper venom-induced haemorrhagic and PLA(2) activities. DFD effectively neutralized the haemorrhagic activity of the medically important viper venoms such as Echis carinatus, Echis ocelatus, Echis carinatus sochureki, Echis carinatus leakeyi and Crotalus atrox in a dose-dependent manner. The histological examinations revealed that the compound DFD effectively neutralizes the basement membrane degradation, and accumulation of inflammatory leucocytes at the site of Echis carinatus venom injection further confirms the inhibition of haemorrhagic activity. In addition, DFD dose dependently inhibited the PLA(2) activities of Crotalus atrox and E. c. leakeyi venoms. According to the docking studies, DFD binds to hydrophobic pocket of SVMP with the ki of 19.26 × 10(-9) (kcal/mol) without chelating Zn(2+) in the active site. It is concluded that the clinically approved inhibitors of haemorrhagins could be used as a potent first-aid agent in snakebite management. Furthermore, a high degree of structural and functional homology between SVMPs and their relatives, the MMPs, suggests that DFD analogues may find immense value in the regulation of multifactorial pathological conditions like inflammation, cancer and wound healing.

  5. Alternative fruit and vegetables consumption for 1-3 year old Indonesian children

    Nurhayati Nurhayati


    Full Text Available AbstrakLatar belakang:World Health Organization merekomendasikan konsumsi sayur dan buah paling sedikit 400 gr atau 5 (lima porsi sayur dan buah sehari. Penelitian ini untuk menentukan alternatif jumlah dan jenis anjuran konsumsi sayur dan buah dan kecukupan vitamin A, vitamin C, potasium, asam folat dan serat yang dapat dipenuhi untuk kelompok umur 1-3 tahun anak Indonesia. Metode:Penelitian menggunakan data konsumsi sayur dan buah dari data Riskesdas tahun 2010. Analisis data menggunakan analisis linier programming untuk memperoleh lima alternatif jumlah dan jenis sayur dan buah untuk anak usia 1-3 tahun.Hasil:Hasil penelitian menunjukkan bahwa lima jenis buah yang paling banyak dikonsumsi anak usia 1-3 tahun adalah pisang, jeruk, pepaya, apel dan semangka. Lima jenis sayur yang paling banyak dikonsumsi anak usia 1-3 tahun adalah sayur bayam, sayur sop, sayur kangkung, sayur daun singkong, dan sayur asam. Jumlah anjuran konsumsi sayur dan buah untuk anak usia 1-3 tahun adalah 100-200 gram sayuran dan 150-200 gram buah Kesimpulan: Alternatif anjuran konsumsi sayur dan buah untuk anak usia 1-3 tahun adalah 100-200 gram (1-2 mangkok sayuran dan 150-200 gram (3-4 potong buah. (Health Science Indones 2013;2:74-7Kata kunci: anjuran, konsumsi, sayur, buah, anak usia 1-3 tahunAbstractBackground: WHO recommends the daily consumption of fruit and vegetables at least 400 grams or 5 servings. Based on national health survey Indonesia in 2007, means of daily portion of fruit and vegetable for Indonesian was less than 5 portion. This study was conducted to assess consumption of fruit and vegetables in 1-3 year old Indonesian children, and adequacy of daily requirement of vitamin A, vitamin C, potasium, folic acid and fiber. Methods: The study used consumption data from 2010 National Health Survey Indonesia. Using linier programming, we then could present 5 alternatives of combination of fruits and vegetables. Result:  The  study  found  five  kind  of

  6. Inositol 1,3,4,5-tetrakisphosphate as a mediator of neuronal death in ischemic hippocampus.

    Tsubokawa, H; Oguro, K; Robinson, H P; Masuzawa, T; Rhee, T S; Takenawa, T; Kawai, N


    Selective death of CA1 pyramidal neurons after transient forebrain ischemia has attracted interest for its possible relation to the pathogenesis of memory deficits and dementia. Using whole cell patch-clamp recording from CA1 pyramidal neurons in hippocampal slices of gerbils after ischemia we studied the intracellular signaling mechanisms related to the phosphoinositide cycle. Intracellular application of an antibody against phosphatidylinositol 4,5-bisphosphate rescued ischemic neurons from stimulus-induced irreversible depolarization. Furthermore, application of inositol 1,3,4,5-tetrakisphosphate in normal cells caused an irreversible depolarization in response to synaptic input, which mimicked the deterioration of ischemic neurons. Depolarization of both ischemic and normal neurons in the presence of inositol 1,3,4,5-tetrakisphosphate was prevented by the addition of the Ca2+ chelator, 1,2-bis(o-aminophenoxy)ethane-N,N,N',N'-tetra-acetate. Application of antibody against inositol 1,4,5-triphosphate 3-kinase, which blocks formation of inositol 1,3,4,5-tetrakisphosphate, also protected against cell deterioration. Our results suggest that the vulnerability of hippocampal pyramidal neurons following ischemia is caused by a disturbed phosphoinositide cascade, with one metabolite, inositol 1,3,4,5-tetrakisphosphate, playing a key role in the induction of Ca2+ accumulation, which leads to neuronal death.

  7. A novel synthesis of 2'-hydroxy-1',3'-xylyl crown ethers

    Leij, van der M.; Oosterink, H.J.; Hall, R.H.; Reinhoudt, D.N.


    Six novel 2' - hydroxy - 1',3' - xylyl crown ethers (8a–e and 13)1 have been synthesized utilizing the allyl group to protect the OH function during the cyclization reaction. The macrocycles 6a-e were formed in yields of 26 to 52%, by intermolecular reaction of 4 - chloro - 2,6 - bis(bromomethyl) -

  8. 5,5-Dimethyl-2-methylseleno-1,3,2-dioxaphosphorinan-2-one

    Grzegorz Cholewinski


    Full Text Available The title compound, C6H13O3PSe, was obtained in the reaction of 5,5-dimethyl-2-oxo-2-seleno-1,3,2-dioxaphosphorinane potassium salt with methyl iodide. The selenomethyl group is in the axial position in relation to the six-membered dioxaphosphorinane ring.

  9. Synthesis of Some Benzimidazole Derivatives Bearing 1,3,4-Oxadiazole Moiety as Anticancer Agents.

    Mochona, Bereket; Mazzio, Elizabeth; Gangapurum, Madhavei; Mateeva, Nelly; Redda, K K


    In an effort to establish new benzimidazole related structural leads with improved anticancer activity, several new benzimidazole derivatives (5a-i) with 1,3,4-oxadiazole scaffold incorporated were synthesized and studied for their anticancer activity. The anticancer screening against MDA-MB-231 breast cancer cell lines showed that compound (5c) exhibited moderate cytotoxicity.

  10. Effect of methamphetamine on the microglial damage: role of potassium channel Kv1.3.

    Jun Wang

    Full Text Available Methamphetamine (Meth abusing represents a major public health problem worldwide. Meth has long been known to induce neurotoxicity. However, the mechanism is still remained poorly understood. Growing evidences indicated that the voltage-gated potassium channels (Kv were participated in neuronal damage and microglia function. With the whole cell patch clamp, we found that Meth significantly increased the outward K⁺ currents, therefore, we explored whether Kv1.3, one of the major K⁺ channels expressed in microglia, was involved in Meth-induced microglia damage. Our study showed that Meth significantly increased the cell viability in a dose dependent manner, while the Kv blocker, tetraethylamine (TEA, 4-Aminopyridine (4-AP and Kv1.3 specific antagonist margatoxin (MgTx, prevented against the damage mediated by Meth. Interestingly, treatment of cells with Meth resulted in increasing expression of Kv1.3 rather than Kv1.5, at both mRNA and protein level, which is partially blocked by MgTx. Furthermore, Meth also stimulated a significant increased expression of IL-6 and TNF-α at protein level, which was significantly inhibited by MgTx. Taken together, these results demonstrated that Kv1.3 was involved in Meth-mediated microglial damage, providing the potential target for the development of therapeutic strategies for Meth abuse.

  11. Segundo Paso. Grados 1ro - 3ro (Second Step. Grades 1-3).

    Beland, Kathy

    This document is the Spanish language supplement to "Second Step, Grades 1-3," a violence-prevention curriculum designed to reduce impulsive and aggressive behavior in young children and to increase their social competence. The supplement cannot be used by itself, as only a portion of the entire curriculum has been translated into…

  12. Chronic kidney disease stages 1-3 increase the risk of venous thrombosis

    Ocak, G.; Verduijn, M.; Vossen, C. Y.; Lijfering, W. M.; Dekker, F. W.; Rosendaal, F. R.; Gansevoort, R. T.; Mahmoodi, B. K.


    P>Background: End-stage renal disease has been associated with venous thrombosis (VT). However, the risk of VT in the early stages of chronic kidney disease (CKD) has not yet been investigated. The aim of this study was to investigate whether CKD patients with stage 1-3 disease are at increased risk

  13. Synthesis and cytotoxic activity of 1,3-benzodioxole derivatives. Note II.

    Micale, Nicola; Zappalà, Maria; Grasso, Silvana


    A series of 1,3-benzodioxoles (2-12) were synthesized and evaluated for their in vitro ability to inhibit the growth of three human tumor cell lines. No cytotoxic effects were noticed with any of the test compounds at a concentration of 10(-4) M.

  14. The sizes, masses and specific star formation rates of massive galaxies at 1.3

    McLure, R. J.; Pearce, H. J.; Dunlop, J. S.; Cirasuolo, M.; Curtis-Lake, E.; Bruce, V. A.; Caputi, K. I.; Almaini, O.; Bonfield, D. G.; Bradshaw, E. J.; Buitrago, F.; Chuter, R.; Foucaud, S.; Hartley, W. G.; Jarvis, M. J.


    We report the results of a comprehensive study of the relationship between galaxy size, stellar mass and specific star formation rate (sSFR) at redshifts 1.3

  15. (Z-3-Amino-5-(pyridin-2-ylmethylidene-2-thioxo-1,3-thiazolidin-4-one

    Petra Hirsova


    Full Text Available 3-Aminorhodanine reacts with aldehydes to form either 5-[(arylalkylidene]-substituted products or Schiff bases or derivatives substituted at both the 3-amino group and the 5-methylene group, depending on the reaction conditions. In this note, synthesis and characterization of 3-amino-5-(pyridin-2-ylmethylidene-2-thioxo-1,3-thiazolidin-4-one is reported.

  16. Lewis Acid Catalyzed 1,3-Dipolar Cycloadditon Reactions of Stabilized Azomethine Ylides

    KANIŞKAN, Hasan KOYUNCU & DOĞAN, Özdemir


    Diethylzinc was tested for the first time as the Lewis acid in 1,3-dipolar cycloaddition reactions of azomethine ylides to synthesize pyrrolidine derivatives. A new, easily applicable and highly selective method was developed for the synthesis of highly substituted pyrrolidines. By the application of this method, the synthesis of three new pyrrolidine derivatives was achieved.

  17. The nonexistence of rank 4 IP tensors in signature (1,3

    Kelly Jeanne Pearson


    Full Text Available Let V be a real vector space of dimension 4 with a nondegenerate symmetric bilinear form of signature (1,3. We show that there exists no algebraic curvature tensor R on V so that its associated skew-symmetric operator R(⋅ has rank 4 and constant eigenvalues on the Grassmannian of nondegenerate 2-planes in V.

  18. Effects of beta-1,3-glucan from Septoria tritici on structural defence responses in wheat

    Shetty, N.P.; Jensen, J.D.; Knudsen, A.;


    The accumulation of the pathogenesis-related (PR) proteins beta-1,3-glucanase and chitinase and structural defence responses were studied in leaves of wheat either resistant or susceptible to the hemibiotrophic pathogen Septoria tritici. Resistance was associated with an early accumulation of beta...

  19. Domino [Pd]-Catalysis: One-Pot Synthesis of Isobenzofuran-1(3H)-ones.

    Mahendar, Lodi; Satyanarayana, Gedu


    An efficient domino [Pd]-catalysis for the synthesis of isobenzofuran-1(3H)-ones is presented. The strategy shows broad substrate scope and is amenable to o-bromobenzyl tertiary/secondary/primary alcohols. Significantly, the method was applied to the synthesis of antiplatelet drug n-butyl phthalide and cytotoxic agonist 3a-[4'-methoxylbenzyl]-5,7-dimethoxyphthalide.

  20. Childhood asthma and early life exposure to indoor allergens, endotoxin and beta(1,3)-glucans.

    Bertelsen, R.J.; Carlsen, K.C.L.; Granum, B.; Doekes, G.; Haland, G.; Mowinckel, P.; Lovik, M.


    BACKGROUND: Divergent results have been reported regarding early life exposure to indoor environmental agents and the risk of asthma and allergic sensitization later in life. OBJECTIVE: To assess whether early exposure to indoor allergens, beta(1,3)-glucans and endotoxin modifies the risk of allergi

  1. Valence isomerization of cyclohepta-1,3,5-triene and its heteroelement analogues

    Helen Jansen


    Full Text Available The valence isomerization of the all-carbon and heteroelement analogues of cyclohepta-1,3,5-triene into the corresponding bicyclo[4.1.0]hepta-2,4-dienes is reviewed to show the impact of the heteroatom on the stability of both valence isomers. The focus is on the parent systems and their synthetic applications.

  2. 1.3μm Superluminescence Diode with Butterfly Package for Fiber Gyroscope


    Superluminescence diode(SLD) modules with wide spectrum characteristics are required in fiber gyroscopes. A 1.3μm butterfly packaged superluminescence diode with the spectrum width over 30nm is reported and recent advances in process of SLD is described in the paper. The SLD modules have been applied to fiber gyroscopes.

  3. Intracellular transport and processing of a tobacco vacuolar β-1,3-glucanase.

    Sticher, L; Hinz, U; Meyer, A D; Meins, F


    The class I β-1,3-glucanases are basic, vacuolar enzymes implicated in the defense of plants against pathogen infection. The tobacco (Nicotiana tabacum L.) enzyme is synthesized as a preproprotein with an N-terminal signal peptide for targeting to the lumen of the endoplasmic reticulum and an N-glycosylated C-terminal extension which is lost during protein maturation. The transport and processing of β-1,3-glucanase in cellsuspension cultures of the tobacco cultivar Havana 425 was investigated by pulse-chase labelling and cell fractionation. We verified that mature β-1,3-glucanase is localized in the vacuole of the suspension-cultured cells. Comparison of the time course of processing in homogenates, the soluble fraction, and membrane fractions indicates that proglucanase is transported from the endoplasmic reticulum via the Golgi compartment to the vacuole. Processing to the mature form occurs in the vacuole. Treatment of cells with tunicamycin, which inhibits N-glycosylation, and digestion of the (35)S-labelled processing intermediates with endoglycosidase H indicate that β-1,3-glucanase has a single N-glycan attached to the C-terminal extension. Glycosylation is not required for proteolytic processing or correct targeting to the vacuole.

  4. SIRT1/3 Activation by Resveratrol Attenuates Acute Kidney Injury in a Septic Rat Model

    Xu, Siqi; Wei, Siwei; Dai, Xingui


    Sepsis often results in damage to multiple organ systems, possibly due to severe mitochondrial dysfunction. Two members of the sirtuin family, SIRT1 and SIRT3, have been implicated in the reversal of mitochondrial damage. The aim of this study was to determine the role of SIRT1/3 in acute kidney injury (AKI) following sepsis in a septic rat model. After drug pretreatment and cecal ligation and puncture (CLP) model reproduction in the rats, we performed survival time evaluation and kidney tissue extraction and renal tubular epithelial cell (RTEC) isolation. We observed reduced SIRT1/3 activity, elevated acetylated SOD2 (ac-SOD2) levels and oxidative stress, and damaged mitochondria in RTECs following sepsis. Treatment with resveratrol (RSV), a chemical SIRT1 activator, effectively restored SIRT1/3 activity, reduced acetylated SOD2 levels, ameliorated oxidative stress and mitochondrial function of RTECs, and prolonged survival time. However, the beneficial effects of RSV were greatly abrogated by Ex527, a selective inhibitor of SIRT1. These results suggest a therapeutic role for SIRT1 in the reversal of AKI in septic rat, which may rely on SIRT3-mediated deacetylation of SOD2. SIRT1/3 activation could therefore be a promising therapeutic strategy to treat sepsis-associated AKI. PMID:28003866

  5. Design and discovery of 1,3-benzodiazepines as novel dopamine antagonists.

    Zhu, Zhaoning; Sun, Zhong-Yue; Ye, Yuanzan; McKittrick, Brian; Greenlee, William; Czarniecki, Michael; Fawzi, Ahmad; Zhang, Hongtao; Lachowicz, Jean E


    A series of novel 1,3-benzodiazapine based D1 antagonists was designed according to the understanding of pharmacophore models derived from SCH 23390 (1b), a potent and selective D1 antagonist. The new design features an achiral cyclic-amidine that maintains desired basicity. Solid phase synthesis was developed for SAR development of the novel dopamine antagonists.

  6. Error threshold estimation by means of the [[7,1,3

    Salas, P J; Salas, Pedro J.; Sanz, Angel L.


    The states needed in a quantum computation are extremely affected by decoherence. Several methods have been proposed to control error spreading. They use two main tools: fault-tolerant constructions and concatenated quantum error correcting codes. In this work, we estimate the threshold conditions necessary to make a long enough quantum computation. The [[7,1,3

  7. Design of low-loss 1-3 piezoelectric composites for high-power transducer applications.

    Lee, Hyeong Jae; Zhang, Shujun


    Lead zirconate titanate (PZT)/polymer 1-3 composites have improved electromechanical properties compared with monolithic counterparts, but possess a low mechanical quality factor, limiting their use in high-power transducer applications. The goal of this work was to improve the mechanical quality factor of 1-3 PZT/polymer composites by optimizing the polymer materials. Theoretical analysis and modeling were performed for optimum composite design and various polymers were prepared and characterized. 1-3 piezocomposites were constructed and their electromechanical properties were experimentally determined. The results demonstrated that the composites with high-thermal-conductivity polymers generally have degraded electromechanical properties with significantly decreased mechanical quality factors, whereas the composites filled with low-loss and low-moduli polymers were found to have higher mechanical quality factors with higher electromechanical coupling factors: Q(m) ~ 200 and k(t) ~ 0.68 for PZT4 composites; Q(m) ~ 400 and k(t) ~ 0.6 for PZT8 composites. The improved mechanical quality factor of 1-3 piezocomposites may offer improved performance and thermal stability of transducers under high-drive operation.

  8. A kinetic study of 1,3-dipolar cycloadditions in micellar media

    Rispens, T; Engberts, JBFN


    The kinetics of the 1,3-dipolar cycloadditions (DC) of benzonitrile oxide with a series of N-substituted maleimides in micellar media have been investigated. Surfactants studied include anionic sodium dodecyl sulfate, cationic cetyltrimethylammonium bromide, and a series of nonionic alkyl poly(ethyl

  9. Biomonitoring of benzene and 1,3-butadiene exposure and early biological effects in traffic policemen.

    Arayasiri, Manaswee; Mahidol, Chulabhorn; Navasumrit, Panida; Autrup, Herman; Ruchirawat, Mathuros


    The objective of this study was to determine benzene and 1,3-butadiene exposure through ambient air and personal air monitoring, as well as through biomarkers of exposure, and to evaluate the potential health risk of exposure through the use of biomarkers of early biological effects in central Bangkok traffic policemen. Ambient air concentrations of benzene and 1,3-butadiene at the roadsides were significantly higher than in police offices used as control sites (pbutadiene (median 3.08 microg/m(3)) than office policemen (median 6.17 microg/m(3) for benzene and 0.37 microg/m(3) for 1,3-butadiene) (pbutadiene metabolite, monohydroxy-butenyl mercapturic acid. Biomarkers of early biological effects, 8-hydroxy-2'-deoxyguanosine in leukocytes (8-OHdG), DNA-strand breaks, and DNA-repair capacity, measured as an increase in gamma ray-induced chromosome aberrations were significantly higher in traffic policemen than controls (pbutadiene exposure were significantly associated with 8-OHdG and olive tail moment at pbutadiene on DNA damage. These results indicated that traffic policemen, who are exposed to benzene and 1,3-butadiene at the roadside in central Bangkok, are potentially at a higher risk for development of diseases such as cancer than office policemen.

  10. Chongqing Clothing Enterprises Grasp 1.3-billion-yuan Orders


    @@ The Fashion Festival of Chongqing held on Sep. 25th provides the city with a platform for international communication, bringing business opportunities. At the negotiation meeting & the signing ceremony among the firms processing export garment, the signed 1.3-billion-yuan orders attracted people's attention.

  11. Chongqing Clothing Enterprises Grasp 1.3-billion-yuan Orders


    The Fashion Festival of Chongqing held on Sep. 25th provides the city with a platform for international communication, bringing business opportunities. At the negotiation meeting & the signing ceremony among the firms processing export garment, the signed 1.3-billion-yuan orders attracted people’s attention.

  12. The Self-Assembly Properties of a Benzene-1,3,5-tricarboxamide Derivative

    Stals, Patrick J. M.; Haveman, Jan F.; Palmans, Anja R. A.; Schenning, Albertus P. H. J.


    A series of experiments involving the synthesis and characterization of a benzene-1,3,5-tricarboxamide derivative and its self-assembly properties are reported. These laboratory experiments combine organic synthesis, self-assembly, and physical characterization and are designed for upper-level undergraduate students to introduce the topic of…

  13. 26 CFR 31.3306(b)(1)-1 - $3,000 limitation.


    ...) EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE EMPLOYMENT TAXES AND COLLECTION OF INCOME TAX AT SOURCE Federal Unemployment Tax Act (Chapter 23, Internal Revenue Code of 1954) § 31.3306(b)(1)-1 $3,000... $3,000 for employment performed in 1956. The $2,500 paid in 1955 is subject to tax in 1955....

  14. Catalytic, Enantioselective 1,3-Dipolar Cycloadditions of Nitrile Imines with Methyleneindolinones

    Gerten, Anthony L.; Slade, Michael C.; Pugh, Kelsie M.


    Catalytic, enantioselective 1,3-dipolar cycloadditions of nitrile imines with methyleneindolinones are reported. The spiro[pyrazolin[3,3′-oxindole] products are formed in good yields (up to 98%) and high enantioselectivity (up to 99% ee). PMID:24132663

  15. 75 FR 51388 - 2-methyl-1,3-propanediol; Exemption from the Requirement of a Tolerance


    ... and eyes. Based on the results of a dermal sensitization study in guinea pigs, 2- methyl-1,3... Classification System (NAICS) codes have been provided to assist you and others in determining whether this... States or tribes, nor does this action alter the relationships or distribution of power and...

  16. Capture–Collapse Heterocyclization: 1,3-Diazepanes by C–N Reductive Elimination from Rhodacyclopentanones


    Rhodacyclopentanones derived from carbonylative C–C activation of cyclopropyl ureas can be “captured” by pendant nucleophiles prior to “collapse” to 1,3-diazepanes. The choice of N-substituent on the cyclopropane unit controls the oxidation level of the product, such that C4–C5 unsaturated or saturated systems can be accessed selectively. PMID:27589060


    Nupur Jaiswal


    Full Text Available Heterocyclic compounds possess diverse biological properties that has lead to intense study and research of these compounds. One of these compounds is oxadiazole which has been found to exhibit various pharmacological activities. Oxadiazole is a five membered heterocyclic ring which is a versatile lead compound for designing potent bioactive agents. It exists in four isomeric forms. Out of its four isomers 1, 3, 4-oxadizole exhibited a wide range of biological activities which includes antibacterial, antitubercular, anticonvulsant, hypoglycemic, antiallergic, enzyme inhibitor, vasodialatory, antifungal, cytotoxic, antiinflammatory, analgesic, hypolipidemic, anticancer, insecticidal, ulcerogenic activities etc. The 1,3,4-Oxadiazole have shown significant antimicrobial activity against a wide variety of microorganisms like fungi, Gram +ve strains such as Staphylococcus aureus, Bacillus subtilis and Bacillus lintus and Gram –ve strains such as Escherichia coli, Vibrio cholera and Pseudomonas aeruginosa. Oxadiazole derivatives and investigation of their chemical and biological behavior have gained more importance in recent decades for biological, medical and agricultural reasons. A large number of drugs used clinically have oxadiazole ring as a structural building block. The capacity of 1, 3, 4-oxadiazole nucleus to undergo variety of chemical reactions including electrophillic substitution, nucleophilic substitution, thermal and photochemical which make it medicinal backbone on which a number of potential molecules can be constructed. Present review is flooded with reports of antimicrobial activity of 1,3,4-oxadiazole derivatives published in various journals.

  18. Diffusion and adsorption of the nematicide 1,3-dichloropropene in soil

    Leistra, M.


    After soil fumigation the concentration of the nematicidal compounds cis and trans 1,3-dichloropropene at various depths in the soil was estimated by electron-capture gas-chromatography. The coefficients for the distribution of the compounds over

  19. Structural characterization and catalytic properties of bis(1,1,3,3-tetramethylguanidinium) dichromate

    Due-Hansen, Johannes; Ståhl, Kenny; Boghosian, Soghomon


    The structure of bis(1,1,3,3-tetramethylguanidinium) dichromate was determined from powder X-ray diffraction data. The compound crystallizes in the monoclinic system (space group P21/n) with a = 10.79714 (15) Å, b = 11.75844 (16) Å, c = 8.15097 (11) Å, β = 109.5248 (6)º. The structure consists of...

  20. 4-[5-(2-Methoxyphenyl-1,3,4-oxadiazol-2-yl]benzohydrazide

    Muhammad Taha


    Full Text Available 4-(5-(2-Methoxyphenyl-1,3,4-oxadiazol-2-ylbenzohydrazide (5 was synthesized by three steps. The synthesis started with 2-methoxybenzohydrazide to form hydrazone (3 which was then cyclized to oxadiazole (4 and finally, treatment of oxadiazole (4 with hydrazine hydrate afforded the final product (5.

  1. A Novel Photoproduct of 1, 3-Dimethyluracil in Phosphate Buffered-saline


    1, 3-Dimethyluracil (DMU) in phosphate buffered-saline (PBS, pH=8) was irradiated by a medium pressure mercury lamp (MPML) and produced a novel compound C6H9N2O6P. The composition and structure of the compound has been identified by elemental analysis, EIMS, UV,IR, 1H and 31p-NMR.

  2. [Induction, purification and antifungal activity of beta-1, 3-glucanase from wheat leaves].

    Sun, Bin; Li, Duo-Chuan; Ci, Xiao-Yan; Guo, Run-Fang; Wang, Ying


    Treatment with mercuric chloride (0.01%), salicylic acid (10.0 mg/mL) or riboflavin (1 mmol/L) induced the beta-1, 3-glucanase activity in all the three wheat varieties i.e. 331, Kangdao 680 and Lumai 23 tested, with the strongest inductive effect on variety 331 by treatment with mercuric chloride (0.01%) for 24 h. From leaves of variety 331 treated with mercuric chloride (0.01%) for 24 h, a kind of beta-1, 3-glucanase was purified by fractional precipitation with ammonium sulphate, Phenyl-Sepharose chromatography (Phenyl-Sepharose Fast Flow), ion-exchange chromatography (DEAE-Sepharose Fast Flow) and gel-filtration chromatography (Sephacryl S-100). Through SDS-PAGE and gel filtration, the molecular weight of the purified beta-1, 3-glucanase was determined to be about 52.0-53.6 kD. The purified beta-1, 3-glucanase showed antifungal activity against both Alternaria longipes and Rhizoctonia cerealis on tested plates, and inhibited the germ tube elongation and spore germination of Verticillium dahliae and Fusarium omysporum f.sp cucumerinum.

  3. Kinetic solvent effects on 1,3-dipolar cycloadditions of benzonitrile oxide

    Rispens, T; Engberts, JBFN


    The kinetics of 1,3-dipolar cycloadditions of benzonitrile oxide with a series of N-substituted maleimides and with cyclopentene are reported for water, a wide range of organic solvents and binary solvent mixtures. The results indicate the importance of both solvent polarity and specific hydrogen-bo

  4. Organocatalytic Asymmetric α-Chlorination of 1,3-Dicarbonyl Compounds Catalyzed by 2-Aminobenzimidazole Derivatives

    Daniel Serrano Sánchez


    Full Text Available Bifunctional chiral 2-aminobenzimidazole derivatives 1 and 2 catalyze the enantioselective stereodivergent α-chlorination of β-ketoesters and 1,3-diketone derivatives with up to 50% ee using N-chlorosuccinimide (NCS or 2,3,4,4,5,6-hexachloro-2,5-cyclohexadien-1-one as electrophilic chlorine sources.

  5. Investigation of Isomerization of 2-Seleno-1, 3, 2-diazaphospholidine Derivatives


    For the first time the isomerization of 1, 3, 2-diazaphospholidine-2-selenide derivatives in refluxing benzene in the presence of trace water was observed. The structures of isomerized products were determined by IR, 1H NMR, 31P NMR, elemental analysis and X-ray crystallography. The mechanism of isomerization was also proposed.

  6. The output of lead storage battery in China accounts for 1/3 in the world


    <正>China has now become the world largest manu- facturer and exporter of lead storage battery, with its output taking 1/3 in the world.Accord- ing to incomplete statistics,there are about 1500 lead storage battery manufacturers in China and the output has been growing at a

  7. 6-Nitro-4H-benzo[d][1,3]thiazin-2-amine

    Krishna Kumar Gnanasekaran


    Full Text Available An efficient and cost-effective synthesis of 6-nitro-4H-benzo[d][1,3]thiazin-2-amine based on a sequential SN2-SNAr process is reported. The synthesis is accomplished with an overall yield of 80%.

  8. The nonexistence of rank 4 IP tensors in signature (1,3)


    Let V be a real vector space of dimension 4 with a nondegenerate symmetric bilinear form of signature (1,3). We show that there exists no algebraic curvature tensor R on V so that its associated skew-symmetric operator R(⋅) has rank 4 and constant eigenvalues on the Grassmannian of nondegenerate 2-planes in V.

  9. 14 CFR Sec. 1-3 - General description of system of accounts and reports.


    ... CERTIFICATED AIR CARRIERS General Accounting Provisions Sec. 1-3 General description of system of accounts and... reflect the varying needs and capacities of different air carriers without impairing basic accounting... and loss elements which are recorded during the current accounting year are subclassified as...

  10. 40 CFR 721.3805 - Formaldehyde, reaction products with 1,3-benzenedimethanamine and bisphenol A.


    ...,3-benzenedimethanamine and bisphenol A. 721.3805 Section 721.3805 Protection of Environment... with 1,3-benzenedimethanamine and bisphenol A. (a) Chemical substance and significant new uses subject...-benzenedimethanamine and bisphenol A (PMN P-00-0738; CAS No. 259871-68-6) is subject to reporting under this...

  11. Expression of a ß-1,3-glucanase from a biocontrol fungus in transgenic pearl millet

    O'Kennedy, MM


    Full Text Available . In this study a hydrolytic enzyme, ß-1,3-glucanase, from the biocontrol fungus Trichoderma atroviride (gluc78) was introduced into the genome of a pearl millet breeding line, 842B, by particle bombardment. Constructs were prepared containing the gluc78 gene...

  12. The sizes, masses and specific star formation rates of massive galaxies at 1.3

    McLure, R. J.; Pearce, H. J.; Dunlop, J. S.; Cirasuolo, M.; Curtis-Lake, E.; Bruce, V. A.; Caputi, K. I.; Almaini, O.; Bonfield, D. G.; Bradshaw, E. J.; Buitrago, F.; Chuter, R.; Foucaud, S.; Hartley, W. G.; Jarvis, M. J.


    We report the results of a comprehensive study of the relationship between galaxy size, stellar mass and specific star formation rate (sSFR) at redshifts 1.3

  13. Production of 1,3-propanediol from glycerol by engineered using a ...

    African Journal of Biotechnology ... In order to consolidate the functions of glycerol dehydratase gene dhaB and 1,3-propanediol oxidoreductase ... pneumoniae were inserted into a co-expression vector pACYCDuet-1 synchronously and the ...

  14. Interfacial enhancement of carbon fiber composites by generation 1-3 dendritic hexamethylenetetramine functionalization

    Ma, Lichun; Meng, Linghui; Fan, Dapeng; He, Jinmei; Yu, Jiali; Qi, Meiwei; Chen, Zhongwu; Huang, Yudong


    PAN-based carbon fibers (CF) were functionalized with generation (n) 1-3 dendritic hexamethylenetetramine (HMTA) (denoted as CF-Gn-HMTA, n = 1, 2 and 3) in an attempt to improve the interfacial properties between carbon fibers and epoxy matrix. Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), dynamic contact angle analysis (DCA), interfacial shear strength (IFSS) and single fiber tensile testing were carried out to investigate the functionalization process of carbon fibers and the interfacial properties of the composites. Experimental results showed that generation (n) 1-3 dendritic hexamethylenetetramine was grafted uniformly on the fiber surface through the chemical reaction, and then it increased significantly the fiber surface polarity and roughness. The surface energy and IFSS of carbon fibers increased obviously after the graft CF-G3-HMTA, by 147.6% and 81%, respectively. Generation (n) 1-3 dendritic hexamethylenetetramine enhanced effectively the interfacial adhesion of the composites by improving resin wettability, increasing chemical bonding and mechanical interlocking, and the interfacial adhesion increased with dendritic generation number. Moreover, the grafting of generation (n) 1-3 dendritic hexamethylenetetramine on the carbon fiber surface improved the fiber tensile strength, which is beneficial to the in-plane properties of the resulting composites.

  15. Solvent-free production of 1,3-diglyceride of CLA: Strategy consideration and protocol design

    Guo, Zheng; Sun, Yan


    Enzymatic production of a homogeneous 1,3-diglyceride of polyunsaturated fatty acids (PUFAs) was carried out using Novozym 435 as biocatalyst and conjugated linoleic acid (CLA) as a model fatty acid. Three different operation modes, namely, magnetic stirring under vacuum, vacuum-driven N2 bubblin...

  16. Microbial Purification of Postfermentation Medium after 1,3-PD Production from Raw Glycerol

    Daria Szymanowska-Powałowska


    Full Text Available 1,3-Propanediol (1,3-PD is an important chemical product which can be used to produce polyesters, polyether, and polyurethanes. In the process of conversion of glycerol to 1,3-PD by Clostridium large number of byproducts (butyric, acetic and lactic acid are generated in the fermentation medium. The aim of this work was to isolate bacteria strains capable of the utilization of these byproducts. Screening of 30 bacterial strains was performed using organic acids as carbon source. Selected isolates were taxonomically characterized and identified as Alcaligenes faecalis and Bacillus licheniformis. The most active strains, Alcaligenes faecalis JP1 and Bacillus licheniformis JP19, were able to utilize organic acids almost totally. Finally, it was find out that by the use of coculture (C. butyricum DSP1 and A. faecalis JP1 increased volumetric productivity of 1,3-PD production (1.07 g/L/h and the yield equal to 0.53 g/g were obtained in bioreactor fermentation. Moreover, the only by-product present was butyric acid in a concentration below 1 g/L.

  17. Patriot Script 1.0.13 User Guide for PEM 1.3.2

    Cleland, Timothy James [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kubicek, Deborah Ann [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Stroud, Phillip David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Cuellar-Hengartner, Leticia [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Mathis, Mark [Descartes Labs, Inc., Los Alamos, NM (United States)


    This document provides an updated user guide for Patriot Script Version 1.0.13, for release with PEM 1.3.1 (LAUR-1422817) that adds description and instructions for the new excursion capability (see section 4.5.1).

  18. Novel pyrazole integrated 1,3,4-oxadiazoles: synthesis, characterization and antimicrobial evaluation.

    Ningaiah, Srikantamurthy; Bhadraiah, Umesha K; Doddaramappa, Shridevi D; Keshavamurthy, Shubakara; Javarasetty, Chethan


    A novel series of 2-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,4-oxadiazoles 7(a-m) were synthesized either by cyclization of N'-benzoyl-5-methyl-1,3-diphenyl-1H-pyrazole-4-carbohydrazide 4a using POCl3 at 120°C or by oxidative cyclization of hydrazones derived from various arylaldehyde and (E)-N'-benzylidene-5-methyl-1,3-diphenyl-1H-pyrazole-4-carbohydrazide 5(a-d) using chloramine-T as oxidant. Newly synthesized compounds were characterized by analytical and spectral (IR, (1)H NMR, (13)C NMR and LC-MS) methods. The synthesized compounds were evaluated for their antimicrobial activity and were compared with standard drugs. The compounds demonstrated potent to weak antimicrobial activity. Among the synthesized compounds, compound 7m emerged as an effective antimicrobial agent, while compounds 7d, 7f, 7i and 7l showed good to moderate activity. The minimum inhibitory concentration of the compounds was in the range of 20-50μgmL(-1) against bacteria and 25-55μgmL(-1) against fungi. The title compounds represent a novel class of potent antimicrobial agents.

  19. The Effect of Feature Complexity in Spanish Spelling in Grades 1-3

    Ford, Karen L.; Invernizzi, Marcia; Huang, Francis L.


    The current study explored a possible continuum of spelling features that children receiving literacy instruction in Spanish might be expected to master in Grades 1-3. We administered a developmental spelling inventory representing nine distinct Spanish spelling features to 864 students in bilingual and dual language schools across the U.S.…

  20. Regioselective synthesis and evaluation of 3-alkylidene-1, 3-dihydroisobenzofurans as potential antidepressant agents

    C Praveen; C Iyyappan; K Girija; K Suresh Kumar; P T Perumal


    3-Alkylidene-1,3-dihydroisobenzofurans exhibited moderate antidepressant activity as evaluated by forced swim and tail suspension test methods. Virtual screening was carried out by docking the designed compounds into the serotonin binding sites of arabinase protein to predict the analogue binding mode of the compounds to the SSRIs.

  1. On the design of 1-3 piezo-composites using topology optimization

    Sigmund, Ole; Torquato, S.; Aksay, I.A.


    We use a topology optimization method to design 1-3 piezocomposites with optimal performance characteristics for hydrophone applications. The performance characteristics we focus on are the hydrostatic charge coefficient d(h)((*)), the hydrophone figure of merit d(h)((*))g(h)((*)), and the electr...

  2. 1 = 3 õige või vale / Tiia-Triin Truusa

    Truusa, Tiia-Triin


    1. märtsil 2001 esietendus Tartu Teatrilaboris Zuga ja teatrilabori ühisprojekt tantsuetendus "1=3 õige või vale". Etenduse lavastaja on Tallinna Pedagoogikaülikooli kultuuriteaduskonna koreograafia eriala lõpetaja Jarmo Karing. Tantsivad TPÜ koreograafia eriala üliõpilased Annika Üprus, Tiina Mölder, Katrin Essenson ja Taavet Jansen

  3. Emission of 1,3-butadiene from petrol-driven motor vehicles

    Ye, Y.; Galbally, I. E.; Weeks, I. A.

    This study reports the measurement of 1,3-butadiene emissions from 30 petrol-driven vehicles from the Australian car fleet using the Australian Design Rule 37/00 vehicle test procedure. Six of the cars tested were not equipped with catalytic converters and used leaded petrol as fuel. The remaining 24 cars were fitted with catalytic converters and used unleaded petrol. 1,3-Butadiene in exhaust samples was found to degrade rapidly in SUMMA treated stainless steel canisters and the degradation followed first-order kinetics. The rate coefficient of the decay can be represented by a linear dependence on the concentration of nitrogen oxides in the exhaust ( r2 = 0.79, n = 43), and the gas-phase reaction of NO 2 and 1,3-butadiene may have a major role in this loss. The 1,3-butadiene concentrations used to estimate vehicle emissions were corrected for this loss using the decay rate constant either observed from replicate analyses or from the NO x concentrations in the samples. The measurements showed that 1,3-butadiene was emitted at a rate of 20.7 ± 9.2 mg km -1 from 6 non-catalyst vehicles. There was considerable scatter in the observations from catalyst equipped vehicles and we infer that this was due to the malfunction of the emission control devices on some vehicles. The 19 vehicles that appeared to have functioning catalyst emission control devices had an average emission rate of 2.1 ± 1.5 mg km -1. These emission rates are consistent with atmospheric observations and are much higher than those reported previously. We calculate that more than 90% of the 1,3-butadiene in engine exhaust comes from the common alkane and aromatic constituents of the fuel. A comparison of emissions in the different phases of the drive cycle indicates that current emission controls remove more than 90% of the 1,3-butadiene from the initial exhaust mixture.

  4. Exposure and risk assessment of 1,3-butadiene in Japan.

    Higashino, Haruyuki; Mita, Kazuaki; Yoshikado, Hiroshi; Iwata, Mitsuo; Nakanishi, Junko


    1,3-Butadiene is on the list of Substances Requiring Priority Action published by the Central Environmental Council of Japan in 1996. Emission of 1,3-butadiene has been controlled by a voluntary reduction program since 1997. Although the industrial emission of 1,3-butadiene in Japan has decreased in recent years, primarily due to a voluntary industrial emissions reduction program, the risks of exposure to it remain largely unknown. We assessed the risks and consequences of exposure to 1,3-butadiene on human health. A remarkable advantage of our risk assessment approach is the detailed assessment of exposure. Previously, we developed two different models that can be applied for the assessment of exposure: the first, the AIST-ADMER model estimates regional concentration distributions, whereas the second, the METI-LIS model estimates concentration distributions in the vicinity of factories. Both models were used for the assessment of exposure to 1,3-butadiene. Using exposure concentration and carcinogenic potency determined and reported by Environment Canada and Health Canada, we evaluated the excess lifetime cancer risk for persons exposed to 1,3-butadiene over the course of a lifetime. The results suggested that the majority of the population in Japan has an excess lifetime cancer risk of less than 10(-5), whereas a small number of people living close to industrial sources had a risk of greater than 10(-5). The results of the present assessment also showed that 1,3-butadiene in the general environment originates primarily from automobile emissions, such that a countermeasure of reducing emissions from cars is expected to be effective at reducing the total cancer risk among Japanese. On the other hand, individual risks among a population living in the vicinity of certain industrial sources were found to be significantly higher than those of the population living elsewhere, such that a reduction in emissions from a small number of specific industrial sources should be

  5. Acidic 1,3-propanediaminetetraacetato lanthanides with luminescent and catalytic ester hydrolysis properties

    Chen, Mao-Long; Shi, Yan-Ru; Yang, Yu-Chen; Zhou, Zhao-Hui, E-mail:


    In acidic solution, a serials of water-soluble coordination polymers (CPs) were isolated as zonal 1D-CPs 1,3-propanediaminetetraacetato lanthanides [Ln(1,3-H{sub 3}pdta)(H{sub 2}O){sub 5}]{sub n}·2Cl{sub n}·3nH{sub 2}O [Ln=La, 1; Ce, 2; Pr, 3; Nd, 4; Sm, 5] (1,3-H{sub 4}pdta=1,3-propanediaminetetraacetic acid, C{sub 11}H{sub 18}N{sub 2}O{sub 8}) in high yields. When 1 eq. mol potassium hydroxide was added to the solutions of 1D-CPs, respectively, two 1D-CPs [Ln(1,3-H{sub 2}pdta)(H{sub 2}O){sub 3}]{sub n}·Cl{sub n}·2nH{sub 2}O [Ln=Sm, 6; Gd, 7] were isolated at room temperature and seven 2D-CPs [Ln(1,3-H{sub 2}pdta)(H{sub 2}O){sub 2}]{sub n}·Cl{sub n}·2nH{sub 2}O [Ln=La, 8; Ce, 9; Pr, 10; Nd, 11; Sm, 12; Eu, 13; Gd, 14] were isolated at 70 °C. When the crystals of 1–4 were hydrothermally heated at 180 °C with 1–2 eq. mol potassium hydroxide, four 3D-CPs [Ln(1,3-Hpdta)]{sub n}·nH{sub 2}O [Ln=La, 15; Ce, 16; Pr, 17; Nd, 18] were obtained. The two 2D-CPs [Ln(1,3-Hpdta)(H{sub 2}O)]{sub n}·4nH{sub 2}O (Sm, 19; Eu, 20) were isolated in similar reaction conditions. With the increments of pH value in the solution and reaction temperature, the structure becomes more complicated. 1–5 are soluble in water and 1 was traced by solution {sup 13}C({sup 1}H) NMR technique, the water-soluble lanthanides 1 and 5 show catalytic activity to ester hydrolysis reaction respectively, which indicate their important roles in the hydrolytic reaction. The europium complexes 13 and 20 show visible fluorescence at an excitation of 394 nm. The structure diversity is mainly caused by the variation of coordinated ligand in different pH values and lanthanide contraction effect. Acidic conditions are favorable for the isolations of lanthanide complexes in different structures and this may helpful to separate different lanthanides. The thermal stability investigations reveal that acidic condition is favorable to obtain the oxides at a lower temperature. - Graphical abstract: A series

  6. Phase transition and proton exchange in 1,3-diazinium hydrogen chloranilate monohydrate

    Asaji, T., E-mail:; Hoshino, M. [Nihon University, Department of Chemistry, Graduate School of Integrated Basic Sciences (Japan); Ishida, H. [Okayama University, Department of Chemistry, Faculty of Science (Japan); Konnai, A. [National Maritime Research Institute, Navigation and System Engineering Department (Japan); Shinoda, Y. [Bruker AXS K. K. (Japan); Seliger, J. [University of Ljubljana, Faculty of Mathematics and Physics (Slovenia); Zagar, V. [Jozef Stefan Institute (Slovenia)


    In the hydrate crystal of 1:1 salt with 1,3-diazine and chloranilic acid (H{sub 2}ca), (1,3-diazineH){center_dot}H{sub 2}O{center_dot}Hca, an unique hydrogen-bonded molecular aggregate is formed. There exists proton disorder in the N-H...O hydrogen bond between 1,3-diazinium ion and water (H{sub 2}O) of crystallization. In order to reveal dynamic aspect of this disorder, {sup 35}Cl NQR measurements were conducted. Two resonance lines observed at 35.973 and 35.449 MHz at 321 K split into four lines below T{sub c} = 198 K clearly showing occurrence of a solid-solid phase transition; 36.565, 36.357, 36.011, 35.974 MHz at 77 K. Temperature dependence of spin-lattice relaxation time T{sub 1} in high-temperature phase was observed to obey an Arrhenius-type relation with the activation energy of 8.5 kJ mol{sup - 1}. This result leads to the conclusion that proton exchange in the N-H...O hydrogen bond takes place in the high-temperature phase. Specific heat measurements by DSC resulted in the transition entropy {Delta}S = 1.3 J K{sup - 1} per 1 mole [(1,3-diazineH){center_dot}H{sub 2}O{center_dot}Hca]{sub 2} which is far less than 2R ln2 = 11.5 J K{sup - 1} mol{sup - 1}. It is expected that proton exchange in the two hydrogen bonds within the aggregate does not occur independently but concertedly with strong correlation in the high-temperature phase.

  7. Computational prediction of probabilistic ignition threshold of pressed granular Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under shock loading

    Kim, Seokpum; Miller, Christopher; Horie, Yasuyuki; Molek, Christopher; Welle, Eric; Zhou, Min


    The probabilistic ignition thresholds of pressed granular Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine explosives with average grain sizes between 70 μm and 220 μm are computationally predicted. The prediction uses material microstructure and basic constituent properties and does not involve curve fitting with respect to or prior knowledge of the attributes being predicted. The specific thresholds predicted are James-type relations between the energy flux and energy fluence for given probabilities of ignition. Statistically similar microstructure sample sets are computationally generated and used based on the features of micrographs of materials used in actual experiments. The predicted thresholds are in general agreement with measurements from shock experiments in terms of trends. In particular, it is found that grain size significantly affects the ignition sensitivity of the materials, with smaller sizes leading to lower energy thresholds required for ignition. For example, 50% ignition threshold of the material with an average grain size of 220 μm is approximately 1.4-1.6 times that of the material with an average grain size of 70 μm in terms of energy fluence. The simulations account for the controlled loading of thin-flyer shock experiments with flyer velocities between 1.5 and 4.0 km/s, constituent elasto-viscoplasticity, fracture, post-fracture contact and friction along interfaces, bulk inelastic heating, interfacial frictional heating, and heat conduction. The constitutive behavior of the materials is described using a finite deformation elasto-viscoplastic formulation and the Birch-Murnaghan equation of state. The ignition thresholds are determined via an explicit analysis of the size and temperature states of hotspots in the materials and a hotspot-based ignition criterion. The overall ignition threshold analysis and the microstructure-level hotspot analysis also lead to the definition of a macroscopic ignition parameter (J) and a microscopic

  8. Microwave, infrared, and Raman spectra, structural parameters, vibrational assignments and theoretical calculations of 1,1,3,3-tetrafluoro-1,3-disilacyclopentane

    Pate, Brooks H.; Seifert, Nathan A. [Department of Chemistry, University of Virginia, Charlottesville, VA 22904 (United States); Guirgis, Gamil A. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Deodhar, Bhushan S.; Klaassen, Joshua J.; Darkhalil, Ikhlas D. [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Crow, Joseph A. [Department of Physics, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Wyatt, Justin K.; Dukes, Horace W. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Durig, James R., E-mail: [Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110 (United States)


    Highlights: • Structural parameters have been determined for the stable twist conformer. • Rotational constants for the six isotopologues for the twist conformer were determined from the microwave spectra. • Vibrational assignments are given for the molecule. • Ab intio and density functional theory calculations have been carried out for all possible conformers. - Abstract: The FT-microwave spectrum of 1,1,3,3-tetrafluoro-1,3-disilacyclopentane (c-C{sub 3}H{sub 6}Si{sub 2}F{sub 4}) has been recorded and 339 transitions for 6 isotopologues have been assigned for the twist conformation. The ground state rotational constants were determined with values for the normal species: A = 2102.74026(68), B = 751.34319(32), C = 736.51478(31). Adjusted r{sub 0} parameters are reported with distances (Å): rC{sub α}–Si = 1.859(2), rSi–C{sub β} = 1.864(2), rSi–F{sub 1} = 1.583(3), rSi–F{sub 2} = 1.578(3), and rC{sub β}–C{sub β} = 1.559(3), and angles (°): ∠SiC{sub α}Si = 102.8(3), ∠C{sub α}SiC{sub β} = 104.3(3), ∠SiC{sub β}C{sub β′} = 106.6(3), τC{sub β}SiC{sub α}Si = 10.7(3), and τ SiC{sub β}C{sub β′}Si = 40.8(3). The conformational stabilities have been predicted from ab initio calculations utilizing several various basis sets. Vibrational assignments have been provided for the observed bands for the twist conformer which are supported by ab initio calculations to predict harmonic force constants, vibrational wavenumbers, infrared intensities, Raman activities and depolarization ratios. The results are discussed and compared to the corresponding properties of some related molecules.

  9. Early-type galaxies at z = 1.3. I. The Lynx supercluster: cluster and groups at z=1.3. Morphology and color-magnitude relation

    Mei, Simona; Holden, Brad P; Raichoor, Anand; Postman, Marc; Nakata, Fumiaki; Finoguenov, Alexis; Ford, Holland C; Illingworth, Garth D; Kodama, Tadayuki; Rosati, Piero; Tanaka, Masayuki; Huertas-Company, Marc; Rettura, Alessandro; Shankar, Francesco; Carrasco, E Rodrigo; Demarco, Ricardo; Eisenhardt, Peter; Jee, Myungkook J; Koyama, Yusei; White, Richard L


    We confirm the detection of 3 groups in the Lynx supercluster, at z~1.3, and give their redshifts and masses. We study the properties of the group galaxies as compared to the central clusters, RXJ0849+4452 and RXJ0848+4453, selecting 89 galaxies in the clusters and 74 galaxies in the groups. We morphologically classify galaxies by visual inspection, noting that our early-type galaxy (ETG) sample would have been contaminated at the 30% -40% level by simple automated classification methods (e.g. based on Sersic index). In luminosity selected samples, both clusters and groups show high fractions of Sa galaxies. The ETG fractions never rise above ~50% in the clusters, which is low compared to the fractions observed in clusters at z~1. However, ETG plus Sa fractions are similar to those observed for ETGs in clusters at z~1. Bulge-dominated galaxies visually classified as Sas might also be ETGs with tidal features or merger remnants. They are mainly red and passive, and span a large range in luminosity. Their star ...

  10. The electronic, structural and magnetic properties of La(1-1/3)Sr(1/3)MnO3 film with oxygen vacancy: a first principles investigation.

    Li, Jia


    We have systematically investigated the influence of oxygen vacancy defects on the structural, electronic and magnetic properties of La(1-x)Sr(x)MnO3 (x = 1/3) film by means of ab initio calculations using bare GGA as well as GGA+U formalism, in the latter of which, the on-site Coulombic repulsion parameter U for Mn 3d orbital has been determined by the linear response theory. It is revealed that the introduction of the vacancy defects causes prominent structural changes including the distortion of MnO6 octahedra and local structural deformation surrounding the oxygen vacancy. The GGA+U formalism yields a significantly larger structural change than the bare GGA method, surprisingly in contrast with the general notion that the inclusion of Hubbard U parameter exerts little influence on structural properties. The distortion of MnO6 octahedra leads to a corresponding variation in the hybridization between Mn 3d and O 2p, which gets strengthened if the Mn-O distance becomes smaller and vice versa. The magnetic moments of the Mn atoms located in three typical sites of the vacancy-containing supercell are all larger than those in the pristine system. We have characterized the O-vacancy defect as a hole-type defect that forms a negative charge center, attracting electrons.

  11. Identification and enzymatic characterization of an endo-1,3-β-glucanase from Euglena gracilis.

    Takeda, Takumi; Nakano, Yuki; Takahashi, Machiko; Konno, Naotake; Sakamoto, Yuichi; Arashida, Ryo; Marukawa, Yuka; Yoshida, Eriko; Ishikawa, Takahiro; Suzuki, Kengo


    Euglena produces paramylon as a storage polysaccharide, and is thought to require β-1,3-glucan degrading enzymes to release and utilize the accumulated carbohydrate. To investigate β-1,3-glucan degradation in Euglena, endo-1,3-β-glucanases were partially purified from Euglena gracilis by hydrophobic, gel filtration and anion-exchange chromatography. Tryptic digests and mass-spectrometric analysis identified three proteins in the purified fraction as a member of glycoside hydrolase family (GH) 17 and two members of GH81. These genes were cloned from an Euglena cDNA pool by PCR. EgCel17A fused with a histidine-tag at the carboxy terminus was heterologously produced by Aspergillus oryzae and purified by immobilized metal affinity chromatography. Purified EgCel17A had a molecular weight of about 40kDa by SDS-PAGE, which was identical to that deduced from its amino acid sequence. The enzyme showed hydrolytic activity towards β-1,3-glucans such as laminarin and paramylon. Maximum activity of laminarin degradation by EgCel17A was attained at pH 4.0-5.5 and 60°C after 1h incubation or 50°C after 20h incubation. The enzyme had a Km of 0.21mg/ml and a Vmax of 40.5units/mg protein for laminarin degradation at pH 5.0 and 50°C. Furthermore, EgCel17A catalyzed a transglycosylation reaction by which reaction products with a higher molecular weight than the supplied substrates were initially generated; however, ultimately the substrates were degraded into glucose, laminaribiose and laminaritriose. EgCel17A effectively produced soluble β-1,3-glucans from alkaline-treated Euglena freeze-dried powder containing paramylon. Thus, EgCel17 is the first functional endo-1,3-β-glucanase to be identified from E. gracilis.

  12. Plant members of the alpha1->3/4-fucosyltransferase gene family encode an alpha1-> 4 fucosyltransferase potentially involved in Lewisa biosynthesis and two core alpha1->3-fucosyltransferases

    Bakker, H.; Schijlen, E.; Vries, de T.; Schiphorst, W.E.C.M.; Jordi, W.J.R.M.; Lommen, A.; Bosch, H.J.; Die, van I.


    Three putative alpha1-->3/4-fucosyltransferase (alpha1-->3/4-FucT) genes have been detected in the Arabidopsis thaliana genome. The products of two of these genes have been identified in vivo as core alpha1-->3-FucTs involved in N-glycosylation. An orthologue of the third gene was isolated

  13. Sonochemical synthesis of novel pyrano[3,4-e][1,3]oxazines: A green protocol.

    Saleh, Tamer S; Al-Bogami, Abdullah S; Mekky, Ahmed E M; Alkhathlan, Hamad Z


    The atom-efficient and green protocol for formation of pyrano[3,4-e][1,3]oxazines utilizing dimethyl carbonate under ultrasound irradiation in a presence of KF/basic alumina was reported. We provide a novel series of pyrano[3,4-e][1,3]oxazine derivatives interesting for biological screening tests. In general, it was found that ultrasound irradiations enable the reactions to occur which could not be carried out under silent conditions. These remarkable effects appeared in sonicated reactions can be reasonably interpreted in terms of acoustic cavitation phenomenon. Structures of the products were established on analytical and spectral data. This protocol offers several advantages attain many principles of green chemistry including, save energy, atom economy, clean reactions, inexpensive green reagent and use catalysts rather than stoichiometric reagents.

  14. Synthesis and Antibacterial Activities of Novel Imidazo[2,1-b]-1,3,4-thiadiazoles

    Kamal F. M. Atta


    Full Text Available 2-Amino-5-(2-aryl-2H-1,2,3-triazol-4-yl-1,3,4-thiadiazoles 2-4 have been synthesized by the reaction of 2-aryl-2H-1,2,3-triazole-4-carboxylic acids 1 with thiosemicarbazide. Their reaction with phenacyl (p-substituted phenacyl bromides led to formation of the respective 6-aryl-2-(2-aryl-2H-1,2,3-triazol-4-ylimidazo[2,1-b]-1,3,4-thiadiazoles 5. Reactivity of the latter fused ring towards reaction with different electrophilic reagents afforded the corresponding 5-substituted derivatives 6-8. The structure of the above compounds was confirmed from their spectral characteristics. Some of these compounds were found to possess slight to moderate activity against the microorganisms Staphylococcus aureus, Candida albicans, Pseudomonas aeruginosa, and Escherichia coli.

  15. N-[(1,3-Benzodioxol-5-ylmethyl]benzenesulfonamide: an analogue of capsaicin

    Stella H. Maganhi


    Full Text Available The title compound, C14H13NO4S, an analogue of capsaicin, differs from the latter by having a 1,3-benzodioxole ring rather than a 2-methoxyphenol moiety, and having a benzenesulfonamide group instead of an aliphatic amide chain. The five-membered ring is in an envelope conformation with the methylene C atom lying 0.221 (6 Å out of the plane formed by the other four atoms. The dihedral angle between the phenyl ring and the mean plane of the 1,3-benzodioxole fused-ring system is 84.65 (4°. In the crystal, molecules aggregate into supramolecular layers in the ac plane through C—H...O, N—H...O and C—H...π interactions.

  16. Doubly excited 2s2p 1,3p1 resonances in photoionization of helium

    Wan Jian-Jie; Dong Chen-Zhong


    The multi-configuration Dirac-Fock (MCDF) method is implemented to study doubly excited 2s2p 1,3P1 resonances of the helium atom and the interference between photoionization and photoexcitation autoionization processes.In order to reproduce the total photoionization sprectra,the excited energies from the ground ls2 1 S0 state to the doubly excited 2s2p 1'3P1 states and the relevant Auger decay rates and widths are calculated in detail. Furthermore,the interference profile determined by the so-called Fano parameters q and p2 is also reproduced. Good agreement is found between the present results and other available theoretical and experimental results. This indeed shows a promising way to investigate the Fano resonances in photoionization of atoms within the MCDF scheme,although there are some discrepancies in the present calculations of the 2s2p 3P1 state.

  17. Symbiont-derived beta-1,3-glucanases in a social insect: mutualism beyond nutrition

    Rebeca B Rosengaus


    Full Text Available Termites have had a long co-evolutionary history with prokaryotic and eukaryotic gut microbes. Historically, the role of these anaerobic obligate symbionts has been attributed to the nutritional welfare of the host. We provide evidence that protozoa (and/or their associated bacteria colonizing the hindgut of the dampwood termite Zootermopsis angusticollis, synthesize multiple functional beta-1,3-glucanases, enzymes known for breaking down beta-1,3-glucans, the main component of fungal cell walls. These enzymes, we propose, may help in both digestion of ingested fungal hyphae and protection against invasion by fungal pathogens. This research points to an additional novel role for the mutualistic hindgut microbial consortia of termites, an association that may extend beyond ligno-cellulolytic activity and nitrogen fixation to include a reduction in the risks of mycosis at both the individual- and colony-levels while nesting in and feeding on microbial-rich decayed wood.

  18. Electrochemical performance of compounds Ho6Fe23-xCox (x=0,1,3)

    HE Wei; ZHAO Yunhong; HUANG Jinli; ZHANG Yongzhi; ZENG Lingmin


    Alloys with composition of Ho6Fe23-xCox(x=0, 1, 3) were prepared and e xamined by X-ray diffraction technique and automatic battery testing instrument. The compounds Ho6Fe23-xCox(x=0, 1, 3) crystallized in cubic Th6Mn23-type structure with space group Fm(-3)m (No. 225). The electrochemical properties of these alloys such as discharge capacity, cycling performance and high rate dischargeability were investigated by battery testing instruments in alkaline electrolyte. Substitution of small amounts of Co for Fe in Ho6Fe23-xCox improved the activation, discharge capacity and the high rate dischargeability. The alloy with x=3 (Ho6Fe20Co3) had better discharge capacity, HRD and plateau pressure at discharge current density of 150 mA/g.

  19. Transverse ultrasonic anomaly in La1/3Sr2/3MnO3

    Hui, Kong


    The charge ordering (CO) transition in polycrystalline La1/3Sr2/3MnO3 has been studied by measuring the resistivity, magnetization and transverse ultrasonic velocity. At about 235K, a conspicuous increase in resistivity was observed, while the magnetization shows a cusp structure, corresponding to an antiferromagnetic charge ordering transition. Around this transition temperature, dramatic anomaly in transverse sound velocity was observed. The simultaneous occurrence of electron, magnon and phonon anomalous features implies strong spin-phonon coupling and electron-phonon in La1/3Sr2/3MnO3. The analysis suggests that the spin-phonon interaction is due to single-ion magnetostriction, and electron-phonon coupling originates from the Jahn-Teller effect of Mn3+.

  20. Synthesis, Crystal Structure, and Herbicidal Activities of 2-Cyanoacrylates Containing 1,3,4-Thiadiazole Moieties

    Wang Tingting; Miao Wenke; Wu Shanshan; Bing Guifang; Zhang Xin; Qin Zhenfang; Yu Haibo; Qin Xue; Fang Jianxin


    Three series of novel 2-cyanoacrylates 7a-7f, 9a-9f, 10a-10f containing 1,3,4-thiadiazole ring moieties were synthesized as herbicidal inhibitors of photosystem Ⅱ (PS Ⅱ) electron transportation. Their structures were clearly verified by 1H NMR, 13C NMR, elemental analysis (or HRMS analysis) and single-crystal X-ray diffraction analysis. Bioassay showed that a suitable group at the 3-position of acrylates was essential for high herbicidal activ-ity. In particular, compound 7e showed the best herbicidal activities and gave 100% inhibitory activity against rape and amaranth pigweed at a dose of 1.5 kg/ha. Introduction of substituent with higher polarity such as sulfinyl or sulfonyl to the 5-position of 1,3,4-thiadiazole decreased herbicidal activities.

  1. High Frequency PMN-PT 1-3 Composite Transducer for Ultrasonic Imaging Application.

    Sun, Ping; Wang, Gaofeng; Wu, Dawei; Zhu, Benpeng; Hu, Changhong; Liu, Changgeng; Djuth, Frank T; Zhou, Qifa; Shung, K Kirk


    Development of PMN-PT single crystal/epoxy 1-3 composites for high-frequency ultrasonic transducers application is presented. The composite was fabricated by using a DRIE dry etching process with a 45% volume fraction of PMN-PT. A 35 MHz ultrasound flat transducer was fabricated with the composite, which was found to have an effective electromechanical coupling coefficient of 0.81, an insertion loss of 18 db, and a -6 dB bandwidth as high as 100%. Tungsten wire phantom image shows that the transducer had an axial resolution of 30 μm, which was in good agreement with the theoretical expectation. The initial results showed that the PMN-PT/epoxy 1-3 composite has many attractive properties over conventional piezoelectric materials for medical imaging applications.

  2. New 1,3,4-Oxadiazole Based Photosensitizers for Dye Sensitized Solar Cells (DSSCs

    Umer Mehmood


    Full Text Available 1,3,4-Oxadiazole based photosensitizers with biphenyl, naphthalene, anthracene, and triphenylamine as the electron-donating moiety were synthesized for solar cell applications. In these photosensitizers, cyano groups were introduced as the electron acceptor and the anchor group because of their high electron-withdrawing ability and strong bonding to the semiconductor. Oxadiazole isomers were used as the π-conjugation system, which bridges the donor-acceptor systems. The electrochemical and optical properties of the sensitizers were investigated both in their native form and upon incorporation into dye sensitized solar cells. The results of UV-visible absorption spectroscopy, electrochemical impedance spectroscopic measurements, and photocurrent voltage characteristics indicate that 1,3,4-oxadiazole pi-spacer with the anthracene moiety has the highest efficiency of 2.58%. Density functional theory was employed to optimize the structures of the sensitizers and the TiO2 cluster.

  3. A Convenient Synthesis of Benzo-1,2,3,4-tetrazine-1,3-dioxide

    ZHANG Wei-wei; ZHAO Xiu-xiu; LIN Zhi-hui; PANG Si-ping; SUN Cheng-hui; LI Sheng-hua


    Benzo-1,2,3,4-tetrazine-1,3-dioxide was synthesized from 2-bromonitrobenzene,which is converted to 2-bromo-1-( tert-butyl-NNO-azoxy)benzene by a three-step standem reaction. Amination of 2-bromo-1-( tert-butyl-NNO-azoxy)benzene with aqueous ammonia using Cu2 O as the catalyst yielded 2-amino-1-(tert-butyl-NNO-azoxy)benzene,that was cyclized with nitration agents N2O5 or NO2BF4 to give benzo-1,2,3,4-tetrazine-1,3-dioxide. A mild and convenient route was developed. Moreover,the target compound was identified by 1 H NMR,13 C NMR,IR, MS-EI and elemental analysis.

  4. Synthesis and Antifungal Activity of Novel Sulfone Derivatives Containing 1,3,4-Oxadiazole Moieties

    Maoguo Tong


    Full Text Available A series of new sulfone compounds containing 1,3,4-oxadiazole moieties were synthesized. The structures of these compounds were confirmed by spectroscopic data (IR, 1H- and 13C-NMR and elemental analyses. Antifungal tests indicated that all the title compounds exhibited good antifungal activities against eight kinds of plant pathogenic fungi, and some showed superiority over the commercial fungicide hymexazol. Among them, compounds 5d, 5e, 5f, and 5i showed prominent activity against B. cinerea, with determined EC50 values of 5.21 μg/mL, 8.25 µg/mL, 8.03 µg/mL, and 21.00 µg/mL, respectively. The present work demonstrates that sulfone derivatives such as 5d containing a 1,3,4-oxadiazole moiety can be used as possible lead compounds for the development of potential agrochemicals.

  5. On the (1 + 3) threading of spacetime with respect to an arbitrary timelike vector field

    Bejancu, Aurel [Kuwait University, Department of Mathematics, P.O.Box 5969, Safat (Kuwait); Calin, Constantin [Technical University ' ' Gh.Asachi' ' , Department of Mathematics, Iasi (Romania)


    We develop a newapproach on the (1 + 3) threading of spacetime (M, g) with respect to a congruence of curves defined by an arbitrary timelike vector field. The study is based on spatial tensor fields and on theRiemannian spatial connection ∇*, which behave as 3D geometric objects. We obtain new formulas for local components of the Ricci tensor field of (M, g) with respect to the threading frame field, in terms of the Ricci tensor field of ∇* and of kinematic quantities. Also, new expressions for time covariant derivatives of kinematic quantities are stated. In particular, a new form of Raychaudhuri's equation enables us to prove Lemma 6.3, which completes a well-known lemma used in the proof of the Penrose-Hawking singularity theorems. Finally, we apply the new (1 + 3) formalism to the study of the dynamics of a Kerr-Newman black hole. (orig.)

  6. 1,3-Dien-5-ynes: Versatile Building Blocks for the Synthesis of Carbo- and Heterocycles.

    Aguilar, Enrique; Sanz, Roberto; Fernández-Rodríguez, Manuel A; García-García, Patricia


    1,3-Dien-5-ynes have been extensively used as starting materials for the synthesis of a wide number of different carbo- and heterocycles. The aim of this review is to give an overview of their utility in organic synthesis, highlighting the variety of compounds that can be directly accessed from single reactions over these systems. Thus, cycloaromatization processes are initially commented, followed by reactions directed toward the syntheses of five-membered rings, other carbocycles and, finally, heterocycles. The diverse methodologies that have been developed for the synthesis of each of these types of compounds from 1,3-dien-5-ynes are presented, emphasizing the influence of the reaction conditions and the use of additional reagents in the outcome of the transformations.

  7. Demonstrating compliance with WAPS 1.3 in the Hanford waste vitrification plant process

    Bryan, M.F.; Piepel, G.F.; Simpson, D.B.


    The high-level waste (HLW) vitrification plant at the Hanford Site was being designed to immobilize transuranic and high-level radioactive waste in borosilicate glass. This document describes the statistical procedure to be used in verifying compliance with requirements imposed by Section 1.3 of the Waste Acceptance Product Specifications (WAPS, USDOE 1993). WAPS 1.3 is a specification for ``product consistency,`` as measured by the Product Consistency Test (PCT, Jantzen 1992b), for each of three elements: lithium, sodium, and boron. Properties of a process batch and the resulting glass are largely determined by the composition of the feed material. Empirical models are being developed to estimate some property values, including PCT results, from data on feed composition. These models will be used in conjunction with measurements of feed composition to control the HLW vitrification process and product.

  8. Synthesis and Biological Evaluation of Novel 5,7-Dichloro-1,3-benzoxazole Derivatives

    N. D. Jayanna


    Full Text Available A new class of 5,7-dichloro-1,3-benzoxazole derivatives 4–11 were synthesized by fusing 5,7-dichloro-2-hydrazino-1,3-benzoxazole 3 nucleus with aliphatic acids, active methylene compounds, and with selected esters to form heterocyclic ring systems like 1,2,4-triazoles, pyrazoles, and triazine moieties. The compound 3 on diazotization reaction affords the tetrazole compound. The synthesized compounds were characterized by 1H NMR, IR, Mass, and 13C NMR spectral data and screened for cytotoxic, antimicrobial, antioxidant, and antilipase activities. The compounds 4, 5, and 8 have shown significant antimicrobial activities, whereas compounds 6 and 8 have been emerged as leading cytotoxic agents. The compounds 9, 10, and 11 were found to be strong enzyme inhibitors.

  9. The Scorpion Toxin Tf2 from Tityus fasciolatus Promotes Nav1.3 Opening.

    Camargos, Thalita S; Bosmans, Frank; Rego, Solange C; Mourão, Caroline B F; Schwartz, Elisabeth F


    We identified Tf2, the first β-scorpion toxin from the venom of the Brazilian scorpion Tityus fasciolatus. Tf2 is identical to Tb2-II found in Tityus bahiensis. We found that Tf2 selectively activates human (h)Nav1.3, a neuronal voltage-gated sodium (Nav) subtype implicated in epilepsy and nociception. Tf2 shifts hNav1.3 activation voltage to more negative values, thereby opening the channel at resting membrane potentials. Seven other tested mammalian Nav channels (Nav1.1-1.2; Nav1.4-1.8) expressed in Xenopus oocytes are insensitive upon application of 1 μM Tf2. Therefore, the identification of Tf2 represents a unique addition to the repertoire of animal toxins that can be used to investigate Nav channel function.

  10. Design of benzothiazole-1,3,4-thiadiazole conjugates: synthesis and anticonvulsant evaluation.

    Siddiqui, Nadeem; Ahuja, Priya; Malik, Sachin; Arya, Satish K


    Various 2-[(6-substituted-1,3-benzothiazol-2-yl)amino]-N-[5-substituted-phenyl-1,3,4-thiadiazol-2-yl]acetamides were synthesized with a prospective exploration of "lead hopping", using pharmacophoric elements for in vivo anticonvulsant activity. This yielded three potent candidates (5i, 5t, and 5u) in the preliminary screening employing the maximal electroshock seizure (MES) and the subcutaneous pentylenetetrazole (scPTZ) test, showing minimal neurotoxicity. Their quantitative study indicated an increase of nearly 2-10 times for the MES test and 7- to 67-fold for the scPTZ test in the protective index, the keystone in drug discovery for anticonvulsant activity.

  11. High extraction ability of 1,3-dialkynyl calixarene towards mercury(Ⅱ) ion

    Lin Bo Gong; Shu Ling Gong; Qin Zheng; Xiong Li; Yuan Yin Chen


    The reaction of 1,3-dipropyn-2-yloxycalix[4]arene with mercury(Ⅱ) acetate could give mercury-containing alkynyl calixarene polymer. The extraction behavior of 1,3-dipropyn-2-yl-oxycalix[4]arene towards mercury(H) ion was examined. When the mole ratio of Hg2+/calixarene was 1∶1, the extractive percent can reach to 99.1%, and the extraction capacity was up to 431 mg/g. It could also decrease the Hg2+ concentration from 5 to 0.85 mg/L, which was only 17% of the national standard of effluent and satisfied the national standard of drinking water. The extraction process included chemical reaction.

  12. Control of 1,3-cyclohexadiene photoisomerization using light-induced conical intersections

    Kim, Jaehee; White, James L; Petrovic, Vladimir S; Martinez, Todd J; Bucksbaum, Philip H


    We have studied the photo-induced isomerization from 1,3-cyclohexadiene to 1,3,5-hexatriene in the presence of an intense ultrafast laser pulse. We find that the laser field can suppress isomerization if it is both polarized parallel to the excitation dipole and present 50 fs after the initial photoabsorption, at the time when the system is expected to be in the vicinity of a conical intersection that mediates this structural transition. A modified ab initio multiple spawning (AIMS) method shows that the laser induces a resonant coupling between the excited state and the ground state, which is a light-induced conical intersection. The theory accounts for the timing and direction of the effect.

  13. High performance 1.3 μm InGaAsN superluminescent diodes

    QU Yi; LI Hui; J.X.Zhang; BO BaoXue; GAO Xin; LIU GuoJun


    High performance 1.3 μm InGaAsN superluminescent diodes(SLDs)were fabricated with Schottkycontact.The structure was grown by metal organic chemical vapor deposition(MOCVD).Output power of 3 mW was obtained in continuous wave(CW)mode at room temperature.The full width at half maximum(FWHM)of the emission spectrum was 30 nm.The devices operated up to 100℃.

  14. 1.3 Billion People: A Weighty Responsibility——China's Population Policy



    A sample survey of the 2004 population increase releasedby the State Statistics Bureau shows that by the end of 2004 the total population of the Chinese mainland was 1.29988 billion, and that it was increasing by 208,000 people per day. According to this data,on January 6, 2005,China's population(excluding HongKong, Macao andTaiwan) reached 1.3 billion.

  15. Continuous recrystallization in pure Al-1.3% Mn investigated by local orientation analysis


    Local orientation analysis was used to investigate the continuous recrystallization process in a pure Al-1.3% Mn alloy with the emphasis on the influence of matrix orientations on the subgrain growth and precipitation. Results show that the differences of (mis)orientations in deformed matrices give rise to inhomogeneous subgrain growth and precipitation with respect to precipitate density and morphologies. Moreover, no apparent high angle grain boundaries were developed by accumulation of misorientations during subgrain growth.


    XU Yuxiu(徐玉秀); BAO Wenbo(鲍文博); W.Schiehlen; HU Haiyan(胡海岩)


    The 1/3 subharmonic solution for the Duffing' s equation is investigated by using the methods of harmonic balance and numerical integration. The sensitivity of parameter variation for the transient process and the transient process for the perturbance initial conditions are studied. Over and above, the precision of numerical integration method is discussed and the numerical integration method is compared with the harmonic balance method. Finally, asymptotical stability of the pure subharmonic oscillations element is inspected.

  17. A facile regioselective synthesis of novel spiroacenaphthene pyrroloisoquinolines through 1,3-dipolar cycloaddition reactions

    Sarrafi, Yaghoub; Asghari, Asieh; Sadatshahabi, Marzieh, E-mail: [Department of Organic Chemistry, Faculty of Chemistry, University of Mazandaran (Iran, Islamic Republic of); Hamzehloueian, Mahshid [Department of Chemistry, Jouybar Branch, Islamic Azad University, Jouybar (Iran, Islamic Republic of); Alimohammadi, Kamal [Department of Chemistry, Dr. Shariati Branch, University of Farhangian, Sari (Iran, Islamic Republic of)


    An efficient one-pot three-component procedure for the synthesis of novel spiroacenaphthene pyrroloisoquinolines with high regioselectivity is described. These compounds were prepared from 1,3-dipolar cycloaddition of an azomethine ylide generated from acenaphthenequinone and 1,2,3,4-tetrahydroisoquinoline via [1,5]-H shift, with chalcone and nitrostyrene derivatives as dipolarophiles. The structure and stereochemistry of the cycloadducts have been established by single crystal X-ray structure and spectroscopic techniques. (author)

  18. SCAMPI Upgrade Team: Scoping and Sampling in SCAMPI Version 1.3


    2010 Carnegie Mellon University SCAMPI Upgrade Team: Scoping and Sampling in SCAMPI Version 1.3 Software Engineering Institute Carnegie Mellon...PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 7. PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES) Carnegie Mellon University , Software ... University Pittsburgh, PA 15213 Webinar - May 25, 2010 Report Documentation Page Form ApprovedOMB No. 0704-0188 Public reporting burden for the

  19. Synthesis of Silsesquioxane Cages from Phenyl-cis-tetrol,1,3-Divinyltetraethoxydisiloxane and Cyclopentyl Resins

    LIU Zhi-hua; Alan R. Bassindale; Peter G. Taylor


    The synthesis of Ts, T10 and T12 silsesquioxane cages from a range of starting materials: phenyl-cistetrol, 1,3-divinyltetraethoxydisiloxane and cyclopentyl T resins by using tetra n-butylammonium fluoride (TBAF) as the catalyst is described in this paper. The reaction yields obtained via the current route are better compared to those via the literature routes. Some of the cage compounds have been characterized by X-ray crystallography.

  20. High performance 1.3 μm InGaAsN superluminescent diodes


    High performance 1.3 μm InGaAsN superluminescent diodes (SLDs) were fabricated with Schottky contact. The structure was grown by metal organic chemical vapor deposition (MOCVD). Output power of 3 mW was obtained in continuous wave (CW) mode at room temperature. The full width at half maximum (FWHM) of the emission spectrum was 30 nm. The devices operated up to 100℃.

  1. Short-term toxicity and reproduction studies in rats with hexachloro-(1,3)-butadiene

    Harleman, J.H.; Seinen, W.


    In rats given daily doses of 0. 0.4, 1.0, 2.5, 6.3, and 15.6 mg of hexachloro-(1,3)-buta-diene (HCBD)/kg by gavage for 13 weeks, no effect levels of 1.0 and 2.5 mg/kg were established for females and males, respectively. Inhibition of growth occurred in both sexes at the two highest doses and degene

  2. 2D self-assembly of 1,3,2-dioxaborine derivatives on HOPG

    LU JiQun; YAN CunJi; YAN HuiJuan; WAN LiJun


    Two-dimensional (2D) self-assembly of two 1,3,2-dioxaborine derivatives was investigated by STM. The molecules consist of π system and steric end groups. A droplet of toluene solution containing the molecules was deposited onto HOPG for preparing the assemblies. STM images showed that the molecular structures affect the assembly structure. The dipole-dipole interaction and steric repulsion played important roles in the formation of the self-assembled monolayers.

  3. Combustion of Hazard Division 1.3 M1 Gun Propellant in a Reinforced Concrete Structure


    dme ,.JJ • ,... ., P£S.J l J )vS(J)rKhlt( • V SiekQ•t.~und lbk.l ,.., Test facilit ies when eva luated as HO 1.3 Test facil ities when evaluated as...Characteristics: • Energy of explosion: • Efficiency of energy t ransfer to kinet ic energy Energy of Explosion PV E= - - y -1 E : Energy of

  4. Experiment data report for LOFT nonnuclear test L1-3

    Millar, G. M.


    Test L1-3 was the third in a series of five nonnuclear isothermal blowdown tests conducted by the Loss of Fluid Test (LOFT) Program. For this test the LOFT Facility was configured to simulate a loss-of-coolant accident in a large pressurized water reactor resulting from a 200 percent double-ended shear break in a cold leg of the primary coolant system. A hydraulic core simulator assembly was installed in place of the nuclear core. The initial conditions in the primary coolant system intact loop were: temperature at 540/sup 0/F, pressure at 2256 psig, and loop flow at 2.34 x 10/sup 6/ lbm/hr. During system depressurization, emergency core cooling water was specified to be injected into the lower plenum of the reactor vessel using an accumulator, a low-pressure injection system pump, and a high-pressure injection system pump to provide data on the effects of emergency core cooling on the system thermal-hydraulic response. Injection into the lower plenum was initiated from the high- and low-pressure injection systems. Injection from the accumulator, however, was not initiated because a valve was inadvertently left closed. The experiment, therefore, was not completely successful in that one of the objectives outlined in the experiment operating specification for this test was not accomplished. Test L1-3 was repeated at Test L1-3A to meet the experimental requirements. Despite these difficulties, Test L1-3 did provide very valuable data to verify experiment repeatability.

  5. Structure and Biological Activities of Novel Triazole Compounds Containing 1,3,4-Oxadiazole Ring

    XU Liang-zhong; BI Wen-zhao; SHANG Yu-qing; ZHAI Zhi-wei; YI Xu


    Eighteen novel triazole compounds containing 1,3,4-oxadiazole groups were synthesized from 2-(1H-1,2,4-triazol-1-y1)acetohydrazide and carbon disulfide by several step reactions. The target compounds were characterized by elemental analysis, 1H NMR, 13C NMR, IR, MS, and X-ray crystallography. The results of preliminary biological tests show that all the compounds exhibit certain fungicidal activities.

  6. Stereo- and regio-selectivity in the photosensitized dimerization of 1, 3-dimethylthymine in solution

    HEI Xiaoming; SONG Qinhua; TANG Wenjian; WANG Hongbo; GUO Qingxiang; YU Shuqin


    The effects of reaction pathway and temperature on stereo- and regio-selectivity of photocycloaddition of 1, 3-dimethylthymine (DMT) which gives four cyclobutane type dimers in solution using acetone as the photosensitizer, are investigated by measuring the product distribution. It is demonstrated that the ground-state aggregation between DMT molecules mainly leads to (h-t)dimers, and the diffusion-controlled triplet dimerization is favorable to the formation of (h-h) dimers.

  7. Quantum dynamic of massive particle On 1+3 De Sitter space-time

    A Rabeie


    Full Text Available  The phase space which is related to the motion of massive particle on 1+3- De sitter space is a 3-dimensional complex sphere. Our main aim in this study is discribing this movement in the frame quantum mechanics. Transfering from classical mechanic to quantum mechanics is possible by means of coherent states. Thus, after determination of this state, we quantize some of the classical observables.

  8. Quantum dynamic of massive particle On 1+3 De Sitter space-time


     The phase space which is related to the motion of massive particle on 1+3- De sitter space is a 3-dimensional complex sphere. Our main aim in this study is discribing this movement in the frame quantum mechanics. Transfering from classical mechanic to quantum mechanics is possible by means of coherent states. Thus, after determination of this state, we quantize some of the classical observables.

  9. 2-Amino-6-methyl-1,3-benzothiazole–octanedioic acid (2/1

    Yao-Geng Wang


    Full Text Available Cocrystallization of 2-amino-6-methy-1,3-benzothiazole with octanedioic acid in a mixed methanol–water medium afforded the title 2:1 cocrystal, 2C8H8N2S·C8H14O4. The octanedioic acid molecule is located on an inversion centre. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds connect the components into a three-dimensional network.

  10. 2-Amino-6-nitro-1,3-benzothiazol-3-ium hydrogen sulfate

    Hui-Fen Qian


    Full Text Available In the title molecular salt, C7H6N3O2S+·HSO4−, the 2-amino-6-nitro-1,3-benzothiazole ring system is essentially planar [mean deviation = 0.0605 (4 Å]. In the crystal, N—H...O and O—H...O hydrogen-bonding interactions result in a layer motif.


    Devamani; Srividhya; Sundaram; Manjunathan; Sivashankaran; Nithyanandan; Subramanan; Balamurugan; Sengodan; Senthil


    Liquid crystalline polymers containing 1,2,3-triazole units as linking groups have been synthesized from the monomers containing triad ester diazide and flexible dialkyne ester by 1,3-cycloaddition reaction and were characterized. Click reaction of azide and alkyne functionals catalyzed by Cu(I) yielded target polyesters with 1,2,3-triazole groups.The structure of the polymer was confirmed by spectral techniques.GPC analysis reveals that the polymers have moderate molecular weight with narrow distributio...

  12. Identification of a novel group of putative Arabidopsis thaliana beta-(1,3)-galactosyltransferases

    Qu, Yongmei; Egelund, Jack; Gilson, Paul R;


    ,3)-GalT activity. This bioinformatic/molecular study of CAZy GT-family-31 was validated by the recent report of Strasser et al. (Plant Cell 19:2278-2292, 2007) that another member of this family (At1g26810; GALT1) encodes a beta-(1,3)-GalT involved in the biosynthesis of the Lewis a epitope of N...

  13. Detection of enzymes active on various beta-1,3-glucans after denaturing polyacrylamide gel electrophoresis.

    Trudel, J; Grenier, J; Asselin, A


    Enzymes were assayed for glucanase activity after denaturing sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) in gels containing beta-1,3-glucans embedded as substrate. Lentinan, curdlan, paramylon, baker's yeast alkali-insoluble glucan, baker's yeast alkali-soluble glucan and carboxymethyl (CM)-pachyman were compared to oligomeric laminarin, which is the usual substrate for assaying beta-1,3-glucanase activities. Detecting enzyme activities by aniline blue fluorescent staining was also compared with the staining of released reducing sugars by 2,3,5-triphenyltetrazolium chloride (TTC). For the nonreduced proteins, the Driselase extract exhibited one major band at 32.5 kDa and one less intense band at 23 kDa for most substrates with the two detection procedures. No Lyticase enzyme was detected in either detection procedures for all tested substrates. For barley enzymes, no activity was revealed after aniline blue staining while one undescribed 19 kDa glucanase activity was best shown after TTC staining with curdlan, paramylon and CM-pachyman as substrates. In the case of reduced proteins, the Lyticase extract yielded three bands (33, 36 and 46 kDa) on several substrates with both detection procedures. This was the same for the barley leaf extract (32, 36 and 39 kDa). The Driselase extract showed one 42 kDa band. Many enzymes active on beta-1,3-glucans are thus best revealed when proteins are denatured and reduced and when protein renaturation after SDS-PAGE involves a pH 8.0 treatment and the inclusion of 1 mM cysteine in buffers. However, some enzymes are only detected when proteins are denatured without reduction. Finally, the use of various polymeric beta-1,3-glucan substrates different from oligomeric laminarin is necessary to detect new types of enzymes such as the 19 kDa barley glucanase.

  14. In vitro activity of 1,3-bisaryloxypropanamines against Trypanosoma cruzi-infected L929 cultures


    We describe herein the antitrypanosomal activity of 20 novel 1,3-bis(aryloxy)propan-2-amine derivatives. Compounds 2, 4, 6, 12, 15, 16 and 19 were significantly active against amastigote and trypomastigote forms, with half maximal inhibitory concentrationvalues in the range of 6-18 µM. In the cytotoxicity tests against L929 cells, only compound 4 presented selectivity index value above 10, indicating low toxicity.

  15. Bis[1,3-bis(diphenylphosphanylpropane]copper(I tetrachloridogallate(III

    Nian-Nian Wang


    Full Text Available In the title compound, [Cu(C27H26P22][GaCl4], the CuI atom in the complex cation is P,P′-chelated by two 1,3-bis(diphenylphosphanylpropane ligands in a distorted tetrahedral geometry, while the GaIII cation is coordinated by four chloride anions in a distorted tetrahedral geometry. In the crystal, weak C—H...π interactions occur between adjacent complex cations.

  16. 1,3-Dipolar Cycloaddition in the Preparation of New Fused Heterocyclic Compounds via Thermal Initiation

    Martin Porubský


    Full Text Available This paper describes the synthesis of precursors with a benzo[b]furan skeleton for the intramolecular 1,3-dipolar cycloaddition of azomethine ylides prepared from N-substituted 3-allyl-aminobenzo[b]furan-2-aldehydes and secondary amines derived from α-amino acid esters. Reactions were initiated by heating. The products consisted of four fused rings with three stereogenic centers. Their structure and stereochemistry were determined by NMR spectra and X-ray measurements.

  17. Molycorp to acquire leading rare earth processor Neo Material Technologies in $1.3 Billion Deal


    Molycorp, Inc. ("Molycorp") and /Neo Material Technologies Inc. ("Neo Materials,' or "Neo") announced on March 8th the signing of a definitive agreement under which Molycorp will acquire Neo Materials for approximately CDN $1.3 billion. This will create one of the most technologically advanced, vertically integrated rare earth companies in the world.

  18. Highly stable supramolecular hydrogels formed from 1,3,5-benzenetricarboxylic acid and hydroxyl pyridines

    Li Ming Tang; Yu Jiang Wang


    New supramolecular hydrogels with the maximal sol-gel transition temperature (T_(gel)) of 95 ℃ were obtained by using gelators formed from 1,3,5-benzenetricarboxylic acid (BTA) and para-hydroxyl pyridine (PHP) or meta-hydroxyl pyridine (MHP). The single crystal structure of the complex formed from BTA and ortho-hydroxyl pyridine (OHP) indicated that the molecules assembled into superstructure via both hydrogen bonds and π-π stacking interaction.

  19. NMR studies on 1,3-dipolar cycloaddition of nitrile oxides to norbornenes

    Gucma, Miroslaw; Golebiewski, W. Marek; Krawczyk, Maria, E-mail: [Institute of Industrial Organic Chemistry, Warsaw (Poland)


    The 1,3-dipolar cycloaddition reaction of nitrile oxides to norbornenes substituted with an acrylate-derived moiety was examined. Only adducts to norbornene system were formed with a good exo selectivity and complete site-selectivity. Structures of the products were elucidated by an extensive application of electrospray ionization-mass spectrometry (ESI-MS) and 2D {sup 1}H and {sup 13}C nuclear magnetic resonance (NMR). (author)

  20. Synthesis of the Naturally Occurring (-)-1,3,5-Tri-O-Caffeoylquinic Acid.

    Brummond, Kay M; Deforrest, Jolie E


    Ribonuclease H (RNase H) is an essential component to the replication of human immunodeficiency virus (HIV), and only a few inhibitors of this enzyme are known. Millenia Hope Pharmaceuticals Inc. found that (-)-1,3,5-tri-O-caffeoylquinic acid is a potent RNase H inhibitor and antiviral agent. A facile route leading to this inhibitor from commercially available (-)-quinic acid is reported within.

  1. Synthesis of the Naturally Occurring (–)-1,3,5-Tri-O-Caffeoylquinic Acid

    DeForrest, Jolie E.


    Ribonuclease H (RNase H) is an essential component to the replication of human immunodeficiency virus (HIV), and only a few inhibitors of this enzyme are known. Millenia Hope Pharmaceuticals Inc. found that (–)-1,3,5-tri-O-caffeoylquinic acid is a potent RNase H inhibitor and antiviral agent. A facile route leading to this inhibitor from commercially available (–)-quinic acid is reported within. PMID:20157344

  2. The Range of 1-3 keV Electrons in Solid Oxygen and Carbon Monoxide

    Oehlenschlæger, M.; Andersen, H.H.; Schou, Jørgen


    The range of 1-3 keV electrons in films of solid oxygen and carbon monoxide has been measured by a mirror substrate method. The technique used here is identical to the one previously used for range measurements in solid hydrogen and nitrogen. The range in oxygen is slightly shorter than...... that in nitrogen whereas the range in carbon monoxide is about 20% larger than that in the nitrogen....

  3. Soluble Polymer-Supported Synthesis of Pyrazoles via 1,3-Dipolar Cycloaddition Strategy

    LIN,Xu-Feng(林旭锋); WANG,Yan-Guang(王彦广); DING,Han-Feng(丁寒锋)


    Rapid parallel liquid-phase synthesis of pyrazoles has first been developed.The 1,3-dipolar cycloaddition between nitrilimines generated in situ and soluble polymer-supported alkynyl or alkenyl dipolarophiles in parallel one-pot fashion gave the corresponding PEG-supported regioisomeric pyrazoles or regiospecific pyrazolines.The latter was assuredly oxidated by DDQ to PEG-supported regiospecific pyrazoles.Cleavage from the support under mild conditions afforded pyrazoles in good yields and high purity.

  4. 3-Anilinomethyl-5-chloro-1,3-benzoxazol-2(3H-one

    Orhan Büyükgüngör


    Full Text Available In the title compound, C14H11ClN2O2, the 2,3-dihydro-1,3-benzoxazole ring system is essentially planar [maximum deviation = 0.009 (2 Å] and makes a dihedral angle of 79.15 (7° with the phenyl ring. Intermolecular N—H...O and weak C—H...Cl hydrogen bonds occur in the crystal structure.

  5. Synthesis of 2,2-Difluoropropan-1,3-diamine%2,2-二氟丙烷-1,3-二胺的合成

    徐德志; 刘立芬; 许丹倩; 高从堦


    The common aromatic polyamide composite reverse osmosis ( RO) membrane is liable to oxidation. 2, 2-difluoropropan-l ,3-diamine ( DFPDA) as a key functional monomer can be used to prepare the chlorine-resistant composite reverse osmosis membrane by way of interfaeial polymerization technology. In this study, DFPDA was synthesized through three reactions including fluorination, amidation and reduction. The diethyl malonate as substrate first reacted with the fluorination reagent of selectfluor to get the first intermediate 2,2-difluoro-diethyl-malonate ( DFDEM) ,and then the DFDEM was amidated by ammonia water to prepare the second intermediate 2,2-difluoro-malonamide( DFMA). Lastly,the resulting DFMA was reduced via boron hydride(BH3) to obtain the final product DFPDA. The total yield of the product DFPDA reached 45% . The reaction conditions of the three reactions were investigated. Furthermore,the chemical structures of all the products were identified via infrared spectra (IR) ,hydrogen nuclear magnetic resonance( HNMR) and mass spectrograph( MS).%该文经氟化、酰胺化和还原3步反应合成了2,2-二氟丙烷-1,3-二胺( DFPDA).以丙二酸二乙酯为基本原料,首先经选择性氟化剂1-氯甲基-4-氟-1,4-二氮双环[2.2.2]辛烷双氟硼酸盐(Selectfluor)氟化得第一中间体2,2-二氟丙二酸二乙酯(DFDEM),DFDEM再经氨水酰胺化反应得到第二中间体2,2-二氟丙二酰胺(DFMA),最后以硼烷为还原剂,将中间体DFMA还原得到最终产品2,2-二氟丙烷-1,3-二胺( DFPDA),总收率最高可达45%.考察了3步反应的工艺条件对产品收率的影响,结果表明,较理想的反应条件为:氟化反应温度0℃,n(丙二酸二乙酯)∶n(氧化钠)∶n (Selectfluor)=1∶3∶3,氟化反应收率达58.18%;酰胺化反应8h,n(氨水)∶n(DFDEM)=5∶1,酰胺化反应收率可达96%以上;在65℃还原反应3-4h,n(DFMA)∶n(BH3)=1∶7.5,还原反应收率达91.1%.用IR、1HNMR和GC-MS分析了每个产物的化学结构.

  6. The study of similitude 1-3 piezo-composites transducer%准1-3复合型压电换能器的研制

    毕彦; 周益明; 童晖; 翁汝莲


    水声高频换能器在水声领域具有广泛运用,然而常规厚度振动高频换能器在高频段存在强烈的高次径向耦合振动,制作出的换能器出现了阻抗曲线杂乱,相位一致性差,电声效率低的问题.设计制作了一种单一振动模态的换能器,通过将常规厚度振动换能器陶瓷片切割成密排矩形颗粒,再用环氧树脂将切缝填充满.制作两片直径为55mm的准1-3复合材料,由该材料制作的换能器谐振频率为293 kHz,谐振点阻抗50Ω,-3 dB阻抗带宽23.5 kHz,-3dB开角为5.75°,50W电功率输出声源级达到217.5dB.通过该工艺可以消除高频厚度振动换能器的高次径向耦合振动,提高高频厚度振动换能器的电声转换效率和一致性,并能实现批量制作,为高频换能器在水声领域的广泛运用提供了新的手段.%For conventional high-frequency thickness vibration transducers, the strong presence of high-order radial coupled vibration at high frequencies leads to the problems of disordered transducer impedance curve, poor phase co-herence and low electro-acoustic efficiency. A transducer with a single thickness vibration mode is developed. The ce-ramic of the conventional thickness vibration transducer is cut into close-packed rectangular particles through a special process, and then all joints are filled with epoxy resin. Two pieces of 55mm diameter quasi 1-3 composite material are produced, with the transducer resonant frequency achieved to 293 kHz, resonant impedance 50Ω, -3dB impedance bandwidth of 23.5 kHz, -3dB open angle of 5.75°, and output source level of 217.5dB for 50 watts of electric power. This process may eliminate the high-order radial coupled vibration of the high frequency thickness vibration transducer, and advance the electric-acoustic conversion efficiency and consistency. Batch manufacturing can be realized, which provides a new device for underwater acoustic applications.

  7. 1.3 µm Raman-bismuth fiber amplifier pumped by semiconductor disk laser.

    Chamorovskiy, A; Rautiainen, J; Rantamäki, A; Golant, K M; Okhotnikov, O G


    A hybrid Raman-bismuth fiber amplifier pumped in co-propagation configuration by a single 1.22 µm semiconductor disk laser is presented. The unique attribute of this dual-gain system is that both amplifiers require the pump source with the same wavelength because pump-Stokes spectral shift in 1.3 µm Raman amplifier and pump-gain bandwidth separation in 1.3 µm bismuth fiber amplifier have the same value. Residual pump power at the output of Raman amplifier in this scheme is efficiently consumed by bismuth-doped fiber thus increasing the overall conversion efficiency. The small-signal gain of 18 dB at 1.3 W of pump power has been achieved for hybrid scheme which is by 9 dB higher as compared with isolated Raman amplifier without bismuth fiber. Low noise performance of pump semiconductor disk laser with RIN of -150 dB/Hz combined with nearly diffraction-limited beam quality and Watt-level output powers allows for efficient core-pumping of a single-mode fiber amplifier systems and opens up new opportunities for amplification in O-band spectral range.

  8. Early-type galaxies at z~1.3. IV. Scaling relations in different environments

    Raichoor, A; Stanford, S A; Holden, B P; Nakata, F; Rosati, P; Shankar, F; Ford, H; Huertas-Company, M; Illingworth, G; Kodama, T; Postman, M; Rettura, A; Blakeslee, J P; Demarco, R; Jee, M J; Tanaka, M; White, R L


    We present the Kormendy and mass-size relations for early-type galaxies (ETGs) as a function of environment at z ~ 1.3. Our sample includes 76 ETGs in the Lynx supercluster and in the GOODS/CDF-S field, 31 ETGs in clusters, 18 in groups and 27 in the field, all with multi-wavelength photometry and HST/ACS observations and masses in the range 10^10 < M/Msun < 10^11.5. The Kormendy relation, in place at z ~ 1.3, does not depend on the environment. The mass-size relation reveals that ETGs overall appear to be more compact in denser environments: cluster ETGs have sizes on average twice as smaller than in the local universe, whereas field ETGs show a mass-size relation with a similar distribution than the local one. Our results imply that (1) the mass-size relation in the field did not evolve overall from z ~ 1.3 to present; (2) in denser environments, either ETGs sizes have evolved on average to twice their size, or more ETGs have been formed within the dense environment from not ETG progenitors or larger ...

  9. Usefulness of targeting lymphocyte Kv1.3-channels in the treatment of respiratory diseases.

    Kazama, Itsuro; Tamada, Tsutomu; Tachi, Masahiro


    T lymphocytes predominantly express delayed rectifier K(+)-channels (Kv1.3) in their plasma membranes. Patch-clamp studies revealed that the channels play crucial roles in facilitating the calcium influx necessary to trigger lymphocyte activation and proliferation. Using selective channel inhibitors in experimental animal models, in vivo studies further revealed the clinically relevant relationship between the channel expression and the development of chronic respiratory diseases, in which chronic inflammation or the overstimulation of cellular immunity in the airways is responsible for the pathogenesis. In chronic respiratory diseases, such as chronic obstructive pulmonary disease, asthma, diffuse panbronchiolitis and cystic fibrosis, in addition to the supportive management for the symptoms, the anti-inflammatory effects of macrolide antibiotics were shown to be effective against the over-activation or proliferation of T lymphocytes. Recently, we provided physiological and pharmacological evidence that macrolide antibiotics, together with calcium channel blockers, HMG-CoA reductase inhibitors, and nonsteroidal anti-inflammatory drugs, effectively suppress the Kv1.3-channel currents in lymphocytes, and thus exert anti-inflammatory or immunomodulatory effects. In this review article, based on the findings obtained from recent in vivo and in vitro studies, we address the novel therapeutic implications of targeting the lymphocyte Kv1.3-channels for the treatment of chronic or acute respiratory diseases.


    Yagoub Mansoori; Behzad Koohi-Zargar; Hemayat Shekaari; Mohammad Reza Zamanloo; Gholam Hassan Imanzadeh


    A novel aromatic diamine,2-(5-(3,5-diaminophenyl)-1,3,4-oxadiazole-2-yl)pyridine (POBD),containing a pyridine ring and a 1,3,4-oxadiazole moiety,was synthcsized.It was used in a polycondensation with various aromatic and aliphatic diacid chlorides to generate a series of new aromatic polyamides with pendant 1,3,4-oxadiazole groups.The prepared polyamides were characterized by IR,elemental analysis and through the synthesis of model compounds.Thermophysical properties of the synthesized polyamides have been studied by DSC,TGA and inherent viscosity measurements.Relatively high inherent viscosity values (0.76-1.62 dL/g,in 0.125% H2SO4 at 25℃) were observed for these compounds.Number average molecular weight (Mn) of the polymers was measured by vapor phase osmometry (VPO).The introduction of bulky side chains in the structure of aromatic polyamides led to increased solubility of these polymers in common polar and aprotic solvents,such as DMF,DMSO,NMP and DMAc,which allowed thin films to be cast from polymer solutions.The highest molecular weight (Mn =51190) was observed for polymer (Ⅸ),which was prepared from pyridine-2,6-dichlorocarbonyl.

  11. Continuously Tunable Ca2+ Regulation of RNA-Edited CaV1.3 Channels

    Hojjat Bazzazi


    Full Text Available CaV1.3 ion channels are dominant Ca2+ portals into pacemaking neurons, residing at the epicenter of brain rhythmicity and neurodegeneration. Negative Ca2+ feedback regulation of CaV1.3 channels (CDI is therefore critical for Ca2+ homeostasis. Intriguingly, nearly half the CaV1.3 transcripts in the brain are RNA edited to reduce CDI and influence oscillatory activity. It is then mechanistically remarkable that this editing occurs precisely within an IQ domain, whose interaction with Ca2+-bound calmodulin (Ca2+/CaM is believed to induce CDI. Here, we sought the mechanism underlying the altered CDI of edited channels. Unexpectedly, editing failed to attenuate Ca2+/CaM binding. Instead, editing weakened the prebinding of Ca2+-free CaM (apoCaM to channels, which proves essential for CDI. Thus, editing might render CDI continuously tunable by fluctuations in ambient CaM, a prominent effect we substantiate in substantia nigral neurons. This adjustability of Ca2+ regulation by CaM now looms as a key element of CNS Ca2+ homeostasis.

  12. Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives

    Hua Zhou


    Full Text Available Computations by density functional theory (DFT method are performed on a series of di-1H-1,3,4-triazole derivatives with different substituents and linkages. The heat of formation (HOF is predicted by the designed isodesmic reactions. The predicted results reveal that –N3 and –NN– groups are effective structural units for increasing the HOF values of the di-1H-1,3,4-triazole derivatives. The HOMO–LUMO gap is affected by the substituents and linkage groups. Detonation performance is evaluated using the Kamlet–Jacobs approach based on the calculated density and HOF. The results indicate that –NO2, –NF2, –NH–, –NH–NH– and –NN– groups are helpful for enhancing the detonation properties of di-1H-1,3,4-triazole derivatives. The bond dissociation energy and bond order of the weakest bonds are analyzed to investigate their stability. It is observed that the –CH2–, –CH2–CH2– and –CHCH– groups are effective structural units for improving the stabilities of these derivatives. Considering the detonation performance and the stability, five compounds are screened as the potential candidates for high energy density materials.

  13. Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives

    Hua ZHOU; Zhong-liang MA; Jian-long WANG; Dong WANG


    Computations by density functional theory (DFT) method are performed on a series of di-1H-1,3,4-triazole derivatives with different sub-stituents and linkages. The heat of formation (HOF ) is predicted by the designed isodesmic reactions. The predicted results reveal that eN3 and eN]Ne groups are effective structural units for increasing the HOF values of the di-1H-1,3,4-triazole derivatives. The HOMOeLUMO gap is affected by the substituents and linkage groups. Detonation performance is evaluated using the KamleteJacobs approach based on the calculated density and HOF. The results indicate that eNO2, eNF2, eNHe, eNHeNHe and eN]Ne groups are helpful for enhancing the detonation properties of di-1H-1,3,4-triazole derivatives. The bond dissociation energy and bond order of the weakest bonds are analyzed to investigate their stability. It is observed that the eCH2e, eCH2eCH2e and eCH]CHe groups are effective structural units for improving the stabilities of these derivatives. Considering the detonation performance and the stability, five compounds are screened as the potential candidates for high energy density materials.

  14. Fragrance material review on 1-(3,3-dimethylcyclohexyl)ethan-1-one.

    Scognamiglio, J; Letizia, C S; Api, A M


    A Toxicologic and Dermatologic review of 1-(3,3-dimethylcyclohexyl)ethan-1-one when used as a fragrance ingredient is presented. 1-(3,3-Dimethylcyclohexyl)ethan-1-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-(3,3-dimethylcyclohexyl)ethan-1-one were evaluated then summarized and includes physical properties, skin irritation, mucous membrane (eye) irritation, skin sensitization, and genotoxicity data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al., 2013(1) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. Study of 1-3 PZT fibre/epoxy composite force sensor

    Choy, S. H.; Chan, H. L. W.; Ng, M. W.; Liu, P. C. K.


    Lead zirconate titanate (PZT) fibres were prepared by a powder-based extrusion method. Pre-sintered PZT powder mixed with poly(acrylic acid) was spun in a spinnerette to produce fibres. The fibre of ˜400 μm diameter was used to fabricate 1-3 PZT fibre/epoxy composite discs with different volume fractions (ϕ) of PZT. Since the ceramic fibres are rather brittle, their elastic properties cannot be measured directly. In order to determine the properties of the ceramic fibres, effective properties of the fibres/epoxy 1-3 composite were measured. By using a modified series and parallel model, the properties of 1-3 composites can be calculated. Then, the elastic coefficient s33,fibreE, relative permittivity ɛ33,fibreT and piezoelectric strain coefficient d33,fibre of the ceramic fibre could be found. Ring-shaped PZT fibre/epoxy materials composites with different ϕ were fabricated to be used as the sensing material in force sensor applications. The ring-shape composite with ϕ=0.5 was installed into a housing and the sensor was calibrated by different methods and its sensitivity was found to be 144 pC/N within the frequency range of 0.5 6.4 kHz which is much higher than that of a quartz force sensor with a similar structure.

  16. Induction of beta-1,3-glucanase in barley in response to infection by fungal pathogens.

    Jutidamrongphan, W; Andersen, J B; Mackinnon, G; Manners, J M; Simpson, R S; Scott, K J


    The sequence of a partial cDNA clone corresponding to an mRNA induced in leaves of barley (Hordeum vulgare) by infection with fungal pathogens matched almost perfectly with that of a cDNA clone coding for beta-1,-3-glucanase isolated from the scutellum of barley. Western blot analysis of intercellular proteins from near-isogenic barley lines inoculated with the powdery mildew fungus (Erysiphe graminis f. sp. hordei) showed a strong induction of glucanase in all inoculated lines but was most pronounced in two resistant lines. These data were confirmed by beta-1,3-glucanase assays. The barley cDNA was used as a hybridization probe to detect mRNAs in barley, wheat (Triticum aestivum), rice (oryza sativus), and sorghum (Sorghum bicolor), which are induced by infection with the necrotrophic pathogen Bipolaris sorokiniana. These results demonstrate that activation of beta-1,3-glucanase genes may be a general response of cereals to infection by fungal pathogens.

  17. Experimental analysis of 1-3 piezocomposites for high-intensity focused ultrasound transducer applications.

    Chen, Gin-Shin; Liu, Hsin-Chih; Lin, Yu-Cheng; Lin, Yu-Li


    Piezocomposites with 1-3 connectivity have been extensively used in medical imaging transducers and high-intensity focused ultrasound transducers, but most studies of 1-3 piezocomposites address medical imaging applications. The purpose of this study was to completely investigate 1-3 composites specifically for high-power ultrasonic transducer applications via a series of experimental analyses. PZT4-epoxy composite focused transducers with various aspect ratios and volume fractions were constructed in-house for the evaluation of the coupling factor, dielectric loss tangent, quality factor, bandwidth, acoustic impedance, and electroacoustic efficiency. The experimental analyses demonstrated that although the coupling factor of composite transducers was higher than that of the ceramic transducer, the composite transducers had a lower efficiency due to the high dielectric loss and high mechanical energy loss of the composites. In addition, the bandwidth and acoustic impedance of composite transducers were superior to the ceramic transducer. For the composite transducers, the efficiency and acoustic impedance were inversely proportional to the aspect ratio and linearly proportional to the volume fraction. The coupling of inter pillars that are too close to each other could cause a significant decrease in the efficiency of the composite transducer. With an appropriate design in terms of the aspect ratio, volume fraction, and PZT-pillar spacing, a high-efficiency composite high-intensity focused ultrasound transducer can be achieved.

  18. Enhanced hydrogen and 1,3-propanediol production from glycerol by fermentation using mixed cultures

    Selembo, Priscilla A.


    The conversion of glycerol into high value products, such as hydrogen gas and 1,3-propanediol (PD), was examined using anaerobic fermentation with heat-treated mixed cultures. Glycerol fermentation produced 0.28 mol-H 2/mol-glycerol (72 mL-H2/g-COD) and 0.69 mol-PD/mol-glycerol. Glucose fermentation using the same mixed cultures produced more hydrogen gas (1.06 mol-H2/mol-glucose) but no PD. Changing the source of inoculum affected gas production likely due to prior acclimation of bacteria to this type of substrate. Fermentation of the glycerol produced from biodiesel fuel production (70% glycerol content) produced 0.31 mol-H 2/mol-glycerol (43 mL H2/g-COD) and 0.59 mol-PD/mol-glycerol. These are the highest yields yet reported for both hydrogen and 1,3-propanediol production from pure glycerol and the glycerol byproduct from biodiesel fuel production by fermentation using mixed cultures. These results demonstrate that production of biodiesel can be combined with production of hydrogen and 1,3-propanediol for maximum utilization of resources and minimization of waste. © 2009 Wiley Periodicals, Inc.

  19. Inhalation developmental toxicology studies: Teratology study of 1,3-butadiene in mice: Final report

    Hackett, P.L.; Sikov, M.R.; Mast, T.J.; Brown, M.G.; Buschbom, R.L.; Clark, M.L.; Decker, J.R.; Evanoff, J.J.; Rommereim, R.L.; Rowe, S.E.; Westerberg, R.B.


    Maternal toxicity, reproductive performance and developmental toxicology were evaluated in CD-1 mice following whole-body, inhalation exposures to 0, 40, 200 and 1000 ppM of 1,3-butadiene. The female mice, which had mated with unexposed males were exposed to the chemical for 6 hours/day on 6 through 15 dg and sacrificed on 18 dg. Maternal animals were weighed prior to mating and on 0, 6, 11 and 18 dg; the mice were observed for mortality, morbidity and signs of toxicity during exposure and examined for gross tissue abnormalities at necropsy. Live fetuses were weighed and subjected to external, visceral and skeletal examinations to detect growth retardation and morphologic anomalies. Significant concentration-related decreases were detected in a number of maternal body weight measures. There was a significant concentration-related depression of fetal body weights and placental weights. Body weights of male fetuses of all exposed groups were significantly lower than values for control fetuses; weights of female fetuses were significantly depressed in the mice exposed to 200 and 1000 ppM. In the 200- and 1000-ppM exposure groups, weights of placentas of male fetuses were significantly decreased, but placental weights of female fetuses were significantly affected only in litters exposed to the highest 1,3-butadiene concentration. This exposure regimen produced significant signs of maternal toxicity at concentrations of 200 and 1000 ppM 1,3-butadiene.

  20. An isotopic dilution approach for 1,3-butadiene tailpipe emissions and ambient air monitoring.

    Riservato, Manuela; Rolla, Antonio; Davoli, Enrico


    An isotopic dilution approach for 1,3-butadiene analysis in gaseous samples is presented. The methodology is based on active sampling on sorbent tubes and subsequent analysis by thermal desorption into a gas chromatography/mass spectrometry system. By adding a perdeuterated internal standard onto the sorbent tubes before sampling, and using mass spectrometric detection, the methodology gives high accuracy for this unstable analyte. The method has been used to monitor 1,3-butadiene ambient air concentrations in a residential area in proximity to a heavy-traffic roadway over a one-week period, for comparison with other traffic-related pollutants analysed by standard procedures. It has also been used to determine tailpipe emissions of two vehicles by standard emission testing procedures in a dynamometer. These vehicles were chosen as examples of low- and high-end emission rate vehicles, i.e., an old no-catalytic converter Otto engine and a new direct-injection diesel engine with catalytic converter. Exhaust gas emissions were 0.052 and 35.85 mg/km, reflecting differences in fuel, engine design, age, and presence (or not) of a catalytic abatement system. The ambient air results showed a weekly average concentration of 1,3-butadiene of 0.53 microg/m(3).

  1. 17 CFR 240.15c1-3 - Misrepresentation by brokers, dealers and municipal securities dealers as to registration.


    ... 17 Commodity and Securities Exchanges 3 2010-04-01 2010-04-01 false Misrepresentation by brokers, dealers and municipal securities dealers as to registration. 240.15c1-3 Section 240.15c1-3 Commodity and...-The-Counter Markets § 240.15c1-3 Misrepresentation by brokers, dealers and municipal securities...

  2. File list: ALL.Emb.50.AllAg.1-3h_embryos [Chip-atlas[Archive

    Full Text Available ALL.Emb.50.AllAg.1-3h_embryos dm3 All antigens Embryo 1-3h embryos SRX474520,SRX474...521,SRX474527,SRX474524,SRX474523,SRX474525 ...

  3. Electron Impact Ion Fragmentation Pathways of Peracetylated C-glycoside Ketones Derived from Cyclic 1,3-diketones

    Monosaccharide C-glycoside ketones have been prepared by aqueous-based Knoevenagel condensation of isotopically-labeled and unlabeled aldoses with cyclic diketones, 5,5-dimethyl-1,3-cyclohexanedione (dimedone) and 1,3-cyclohexanedione (1,3-CHD). The reaction products and their corresponding acetyla...

  4. Halophilic biohydrogen and 1,3-propanediol production from raw glycerol: A genomic perspective

    Kivisto, A.


    Glycerol is produced in large amounts as a by-product in biodiesel industry (10 kg per 100 kg biodiesel). By-products and waste materials are typically economical substrates for bioprocesses. Furthermore, microorganisms are able to combine the degradation of organic material with production of a wide range of metabolites and other cellular products. The current biotechnological interest of industrial glycerol lies on bioprocesses yielding environmentally friendly energy carrier molecules (hydrogen, methane, ethanol, butanol) and reduced chemicals (1,3-propanediol, dihydroxyacetone). Industrial glycerol also called as raw or crude glycerol, however, is a challenging substrate for microorganisms due to its impurities including alcohol, soaps, salts and metals. Halophiles (the salt-loving microorganisms) require salt for growth and heavy metal resistances have been characterized for numerous halophiles. Therefore, halophiles are potentially useful for the utilization of raw glycerol from biodiesel waste streams without pre-processing. Another challenge for large-scale microbial bioprocesses is a potential contamination with unfavorable microorganisms. For example, H{sub 2}-producing systems tend to get contaminated with H{sub 2}-consuming microorganisms. Extremophiles are organisms that have been adapted for life under extreme conditions, such as high salinity, high or low temperature, asidic or basic pH, dryness or high pressure. For extremophilic pure cultures contamination and thus the need to ensure a sterile environment might not be a problem due to the extreme process conditions that efficiently prevent the growth of most other bacteria. In addition, hypersaline environments (above 12 % NaCl) do not support the growth of H{sub 2} utilizing methanogens due to bioenergetic reasons. Halophilic fermentative H{sub 2} producers, on the other hand, have been shown to be active up to near salt saturation. The aims of the present study can be divided into two categories


    Tariq Sana


    Full Text Available A series of 2-phenyl-1,3-benzoxazoles were synthesized by the reaction of 2-aminophenol and acyl chlorides using microwave irradiation. Purity of compounds was determined by TLC. All the synthesized compounds were characterized by spectral analysis (FTIR, 1H-NMR . The compounds were evaluated for in vitro antimicrobial activity against Bacillus pumilus, Bacillus subtilis (Gram positive; Escherichia coli, Pseudomonas aeruginosa (Gram negative and Candida albicans and Aspergillus niger by agar-well diffusion method at 2.5, 5, 10mg/ml. Compounds 2-(2-methoxyphenyl-1,3-benzoxazole, 2-(4-bromophenyl-1,3-benzoxazole, 2-(3-cholorophenyl-1,3-benzoxazole, 2-(2-nitrophenyl-1,3-benzoxazole have been found to have good antibacterial activity. Compounds 2-pheny-1,3-benzoxazole, 2-(4-bromophenyl-1,3-benzoxazole, were potent antifungal compounds amongst the series.

  6. Galectin-1, -3 and -9 Expression and Clinical Significance in Squamous Cervical Cancer.

    Simone Punt

    Full Text Available Galectins are proteins that bind β-galactoside sugars and provide a new type of potential biomarkers and therapeutic targets in cancer. Galectin-1, -3 and -9 have become the focus of different research groups, but their expression and function in cervical cancer is still unclear. The aim of this study was to determine the phenotype of galectin-1, -3 and -9 expressing cells and the association with clinico-pathological parameters in cervical cancer. Galectin expression was scored in tumor cells, tumor epithelium infiltrating immune cells and stromal cells in squamous cervical cancer (n = 160. Correlations with clinico-pathological parameters and survival were studied according to the REMARK recommendations. We additionally investigated whether the galectins were expressed by tumor cells, fibroblasts, macrophages and T cells. Galectin-1 and -9 were both expressed by tumor cells in 11% of samples, while 84% expressed galectin-3. Strong galectin-1 expression by tumor cells was an independent predictor for poor survival (hazard ratio: 8.02, p = 0.001 and correlated with increased tumor invasion (p = 0.032 and receiving post-operative radiotherapy (p = 0.020. Weak and positive tumor cell galectin-3 expression were correlated with increased and decreased tumor invasion, respectively (p = 0.012. Tumor cell expression of galectin-9 showed a trend toward improved survival (p = 0.087. The predominant immune cell type expressing galectin-1, -3 and -9 were CD163+ macrophages. Galectin-1 and -3 were expressed by a minor population of T cells. Galectin-1 was mainly expressed by fibroblasts in the tumor stroma. To conclude, while tumor cell expression of galectin-9 seemed to represent a beneficial response, galectin-1 expression might be used as a marker for a more aggressive anti-cancer treatment.

  7. Chiral 1,3,4-oxadiazol-2-ones as highly selective FAAH inhibitors.

    Patel, Jayendra Z; Parkkari, Teija; Laitinen, Tuomo; Kaczor, Agnieszka A; Saario, Susanna M; Savinainen, Juha R; Navia-Paldanius, Dina; Cipriano, Mariateresa; Leppänen, Jukka; Koshevoy, Igor O; Poso, Antti; Fowler, Christopher J; Laitinen, Jarmo T; Nevalainen, Tapio


    In the present study, identification of chiral 1,3,4-oxadiazol-2-ones as potent and selective FAAH inhibitors has been described. The separated enantiomers showed clear differences in the potency and selectivity toward both FAAH and MAGL. Additionally, the importance of the chirality on the inhibitory activity and selectivity was proven by the simplification approach by removing a methyl group at the 3-position of the 1,3,4-oxadiazol-2-one ring. The most potent compound of the series, the S-enantiomer of 3-(1-(4-isobutylphenyl)ethyl)-5-methoxy-1,3,4-oxadiazol-2(3H)-one (JZP-327A, 51), inhibited human recombinant FAAH (hrFAAH) in the low nanomolar range (IC50 = 11 nM), whereas its corresponding R-enantiomer 52 showed only moderate inhibition toward hrFAAH (IC50 = 0.24 μM). In contrast to hrFAAH, R-enantiomer 52 was more potent in inhibiting the activity of hrMAGL compared to S-enantiomer 51 (IC50 = 4.0 μM and 16% inhibition at 10 μM, respectively). The FAAH selectivity of the compound 51 over the supposed main off-targets, MAGL and COX, was found to be >900-fold. In addition, activity-based protein profiling (ABPP) indicated high selectivity over other serine hydrolases. Finally, the selected S-enantiomers 51, 53, and 55 were shown to be tight binding, slowly reversible inhibitors of the hrFAAH.

  8. Buta-1,3-diyne-Based π-Conjugated Polymers for Organic Transistors

    Eckstein, Brian; Melkonyan, Ferdinand S.; Zhou, Nanjia; Manley, Eric F.; Smith, Jeremy; Chen, Lin X.; Timalsina, Amod; Chang, Robert P. H.; Chen, Lin X.; Facchetti, Antonio; Marks, Tobin J.


    We report the synthesis and characterization of new alkyl-substituted 1,4-di(thiophen-2-yl)buta-1,3-diyne (R-DTB) donor building blocks, based on the -C≡C-C≡C- conjugative pathway, and their incorporation with thienyl-diketopyrrolopyrrole (R'-TDPP) acceptor units into π-conjugated PTDPP-DTB polymers (P1-P4). The solubility of the new polymers strongly depends on the DTB and DPP solubilizing (R and R', respectively) substituents. Thus, solution processable and high molecular weight PDPP-DTB polymers are achieved for P3 (R = n-C12H25, R' = 2- butyloctyl) and P4 (R = 2-ethylhexyl, R' = 2-butyloctyl). Systematic studies of P3 and P4 physicochemical properties are carried using optical spectroscopy, cyclic voltammetry, and thermal analysis, revealing characteristic features of the dialkynyl motif. For the first time, optoelectronic devices (OFETs, OPVs) are fabricated with 1,3-butadiyne containing organic semiconductors. OFET hole mobilities and record OPV power conversion efficiencies for acetylenic organic materials approach 0.1 cm2/(V s) and 4%, respectively, which can be understood from detailed thin-film morphology and microstructural characterization using AFM, TEM, XRD, and GIWAXS methodologies. Importantly, DTB-based polymers (P3 and P4) exhibit, in addition to stabilization of frontier molecular orbitals and to -C≡C-C≡C- relief of steric torsions, discrete morphological pliability through thermal annealing and processing additives. The advantageous materials properties and preliminary device performance reported here demonstrate the promise of 1,3-butadiyne-based semiconducting polymers.

  9. Fragrance material review on 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one.

    Scognamiglio, J; Letizia, C S; Api, A M


    A toxicologic and dermatologic review of 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one when used as a fragrance ingredient is presented. 1-(3,3-Dimethylcyclohexyl)pent-4-en-1-one is a member of the fragrance structural group Alkyl Cyclic Ketones. These fragrances can be described as being composed of an alkyl, R1, and various substituted and bicyclic saturated or unsaturated cyclic hydrocarbons, R2, in which one of the rings may include up to 12 carbons. Alternatively, R2 may be a carbon bridge of C2-C4 carbon chain length between the ketone and cyclic hydrocarbon. This review contains a detailed summary of all available toxicology and dermatology papers that are related to this individual fragrance ingredient and is not intended as a stand-alone document. Available data for 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one were evaluated then summarized and includes physical properties, acute toxicity, skin irritation, mucous membrane (eye) irritation, skin sensitization, elicitation, repeated dose, and genotoxicity data. A safety assessment of the entire Alkyl Cyclic Ketones will be published simultaneously with this document; please refer to Belsito et al. (Belsito, D., Bickers, D., Bruze, M., Calow, P., Dagli, M., Fryer, A.D., Greim, H., Miyachi, Y., Saurat, J.H., Sipes, I.G., 2013. A toxicologic and dermatologic assessment of alkyl cyclic ketones when used as fragrance ingredients (submitted for publication) for an overall assessment of the safe use of this material and all Alkyl Cyclic Ketones in fragrances. Copyright © 2013 Elsevier Ltd. All rights reserved.

  10. Docking and Antiherpetic Activity of 2-Aminobenzo[de]-isoquinoline-1,3-diones

    Rashad Al-Salahi


    Full Text Available As part of our search for new compounds having antiviral effects, the prepared 2-aminonaphthalimide series was examined for its activity against the herpes simplex viruses HSV-1 and HSV-2. This represents the first study of the antiviral effects of this class of compounds. The new series of 2-amino-1H-benzo[de]isoquinoline-1,3-diones was examined against HSV-1 and HSV-2 using a cytopathic effect inhibition assay. In terms of effective concentration (EC50, furaldehyde, thiophene aldehyde and allyl isothiocyanide derivatives 14‒16 showed potent activity against HSV-1 (EC50 = 19.6, 16.2 and 17.8 μg/mL, compared to acyclovir as a reference drug (EC50 = 1.8 μg/mL. Moreover, 14 and 15 were found to exhibit valuable activity against HSV-2. Many of the tested compounds demonstrated weak to moderate EC50 values relative to their inactive parent compound (2-amino-1H-benzo[de]isoquinoline-1,3-dione, while compounds 7, 9, 13, 14, 15, 16, 21 and 22 were the most active set of antiviral compounds throughout this study. The cytotoxicity (CC50, EC50, and the selectivity index (SI values were determined. In a molecular docking study, the ligand-receptor interactions of compounds 1–24 and their parent with the HSV-1 thymidine kinase active site were investigated using the Molegro Virtual Docker (MVD software. Based on the potent anti-HSV properties of the previous naphthalimide condensate products, further exploration of this series of 2-amino-1H-benzo[de]isoquinoline-1,3-diones is warranted.


    Raichoor, A.; Mei, S.; Huertas-Company, M. [GEPI, Observatoire de Paris, Section de Meudon, 92190 Meudon Cedex (France); Stanford, S. A.; Rettura, A.; Jee, M. J. [Department of Physics, University of California, Davis, CA 95616 (United States); Holden, B. P.; Illingworth, G. [UCO/Lick Observatories, University of California, Santa Cruz, CA 95065 (United States); Nakata, F.; Kodama, T. [Subaru Telescope, National Astronomical Observatory of Japan, Hilo, HI 96720 (United States); Rosati, P. [European South Observatory, D-85748 Garching (Germany); Shankar, F. [Max-Planck-Instituet fuer Astrophysik, D-85748 Garching (Germany); Tanaka, M. [Institute for the Physics and Mathematics of the Universe, The University of Tokyo, Chiba 277-8583 (Japan); Ford, H. [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218 (United States); Postman, M.; White, R. L. [Space Telescope Science Institute, Baltimore, MD 21218 (United States); Blakeslee, J. P. [Herzberg Institute of Astrophysics, National Research Council of Canada, Victoria, BC V9E 2E7 (Canada); Demarco, R., E-mail: [Department of Astronomy, Universidad de Concepcion, Casilla 160-C, Concepcion (Chile)


    We present the Kormendy and mass-size relations (MSR) for early-type galaxies (ETGs) as a function of environment at z {approx} 1.3. Our sample includes 76 visually classified ETGs with masses 10{sup 10} < M/M{sub Sun} < 10{sup 11.5}, selected in the Lynx supercluster and in the Great Observatories Origins Deep Survey/Chandra Deep Field South field; 31 ETGs in clusters, 18 in groups, and 27 in the field, all with multi-wavelength photometry and Hubble Space Telescope/Advanced Camera for Surveys observations. The Kormendy relation, in place at z {approx} 1.3, does not depend on the environment. The MSR reveals that ETGs overall appear to be more compact in denser environments: cluster ETGs have sizes on average around 30%-50% smaller than those of the local universe and a distribution with a smaller scatter, whereas field ETGs show an MSR with a similar distribution to the local one. Our results imply that (1) the MSR in the field did not evolve overall from z {approx} 1.3 to present; this is interesting and in contrast to the trend found at higher masses from previous works; (2) in denser environments, either ETGs have increased in size by 30%-50% on average and spread their distributions, or more ETGs have been formed within the dense environment from non-ETG progenitors, or larger galaxies have been accreted to a pristine compact population to reproduce the MSR observed in the local universe. Our results are driven by galaxies with masses M {approx}< 2 Multiplication-Sign 10{sup 11} M{sub Sun} and those with masses M {approx} 10{sup 11} M{sub Sun} follow the same trends as that of the entire sample. Following the Valentinuzzi et al. definition of superdense ETGs, {approx}35%-45% of our cluster sample is made up of superdense ETGs.

  12. Inhalation developmental toxicology studies of 1,3-butadiene in the rat: Final report

    Hackett, P.L.; Sikov, M.R.; Mast, T.J.; Brown, M.G.; Buschbom, R.L.; Clark, M.L.; Decker, J.R.; Evanoff, J.J.; Rommereim, R.L.; Rowe, S.E.; Westerberg, R.B.


    Maternal toxicity, reproductive performance and developmental toxicology were evaluated in Sprague-Dawley-derived rats during and following 6 hours/day, whole-body, inhalation exposures to 0, 40, 200, and 1000 ppM of 1,3-butadiene. The female rats (Ns = 24 to 28), which had mated with unexposed males, were exposed to the chemical from 6 through 15 dg and sacrificed on 20 dg. Maternal animals were weighed prior to mating and on 0, 6, 11, 16 and 20 dg; the rats were observed for mortality, morbidity and signs of toxicity during exposure and examined for gross tissue abnormalities at necropsy. Live fetuses were weighed and subjected to external, visceral and skeletal examinations to detect growth retardation and morphologic anomalies. There were no significant differences among treatment groups in maternal body weights or extragestational weights of rats exposed to 1,3-butadiene concentrations of 40 or 200 ppM, but, in animals exposed to 1000 ppM, significantly depressed body weight gains were observed during the first 5 days of exposure and extragestational weight gains tended to be lower than control values. These results, and the absence of clinical signs of toxicity, were considered to indicate that there was no maternal toxicity at exposure levels of 200 ppM or lower. The percentage of pregnant animals and the number of litters with live fetuses were unaffected by treatment. Under the conditions of this exposure regimen, there was no evidence for a teratogenic response to 1,3-butadiene exposure.

  13. 1,3-二氯苯对芦苇湿地土壤生物活性的影响%Influences of 1,3-dichlorobenzene on biological activity in reed wetland soil

    梁慧星; 陈爱辉; 丁成; 李朝霞; 吴小芹


    With traditional microbiological culture and enzyme method, the effect of 1,3-dichlorobenzene (1,3-DCB) on reed wetland soil microbial and enzyme activities was studied. Results demonstrated that different groups of oil microorganisms have different responses to 1,3-DCB, in which the actinomycetes was significantly inhibited. When the 1,3-DCB concentration was higher than 120 μg/g, the bacterial amounts were significantly inhibited. The soil fungi amounts were initially increased at the beginning of the experiment but inhibited with time. During the experiment, 1,3-DCB treatment could significantly inhibit the soil catalase and polyphenol oxidase activity. Results indicated that these two enzymes are sensitive to 1,3-DCB contamination.%采用传统微生物培养及酶学方法,研究了1,3-二氯苯(1,3-DCB)对芦苇湿地土壤微生物及酶活的影响.结果表明,1,3-DCB处理芦苇湿地土壤对微生物不同类群影响不同,其中对细菌和放线茵生长具有抑制作用,各浓度1,3-DCB处理对放线菌的抑制较为显著,浓度高于120μg/g显著抑制对细菌的生长.1,3-DCB对真菌表现为先刺激后抑制.在实验过程中,1,3-DCB可显著抑制湿地土壤过氧化氢酶和多酚氧化酶的活性,表明这2种酶是1,3-DCB污染芦苇湿地土壤的敏感指标.



    The hydrosilylation reaction of ladderlike polyvinylsilsesquioxane (Vi-T) with 1, 1, 3, 3-tetramethyldisiloxane (H-MM) catalyzed by dicyclopentadienyl-dichloroplat inium (Cp2PtCl2) was carried out well in tetrahydrofuran (THF) to produce a soluble white solid. This product was characterized by IR, 1H-NMR, 13C-NMR, 29Si-NMR, DSC, X-ray diffraction method, gel permeation chromatography (GPC), vapour pressure osmometry (VPO), atomic force microscopy (AFM) and molecular simulation. These results prove that the product contains nanoscale tubular structure.

  15. Raman Scattering from 1,3-Propanedithiol at a Hot Spot: Theory Meets Experiment

    El-Khoury, Patrick Z.; Hess, Wayne P.


    We compute the Raman spectra of 1,3-propanedithiol (PDT) in the gas phase, in methanol, linked either to the face or vertex of a finite tetrahedral Ag20 cluster, and linking two Ag20 clusters using tools of density functional theory. The calculated normal mode-dependent molecular polarizability derivative tensors are employed to simulate single molecule surface-enhanced Raman (SERS) spectra. This is achieved by rotating the polarizability tensors of an individual molecule with respect to explicitly defined vector components of the incident and scattered radiation. Our results provide a basis for understanding commonly observed phenomena in single molecule SERS spectroscopy.

  16. PZT-Polymer 1-3 Composite for High Resolution Ultrasonic Imaging

    Shinan Wang; Jing-Feng Li; Katsuhiro Wakabayashi; Masayoshi Esashi


    @@ A novel process has been developed to construct PZT-polymer 1-3 micro composites for high-resolution ultrasonic imaging for medical diagnosis. The key technology is the lost silicon (Si) mold process, by which PZT micro-rod arrays have been successfully fabricated with the finest rod size being 7 μm, the highest aspect ratio exceeding 15. Such fine-scale high-aspect-ratio PZT structures, which are essential for realizing high imaging performance, have never been realized by any conventional technique.

  17. Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines

    Xiaofang Chen; Kun Yang; Keli Han


    The 1,3-dipolar cycloaddition reactions of various substituted ynamines with hydrazoic acid were theoretically investigated with the high-accuracy CBS-QB3 method. Two regioisomers,4-amine, and 5-amine substituted adducts, were obtained, with the former as the preferred yield. This regioselectivity is rationalized by the frontier molecular orbital theory. The reactivity and synchronicity are enhanced with the increase of the electron-withdrawing character of the substitute on ynamine fragment. The calculations also show that the effect of solvent increases the activation energy, and the reaction becomes even harder in polar solvent.

  18. Theoretical Study of 1,3-Dipolar Cycloaddition of Hydrazoic Acid to Substituted Ynamines

    Chen, Xiao-fang; Yang, Kun; Han, Ke-li


    The 1,3-dipolar cycloaddition reactions of various substituted ynamines with hydrazoic acid were theoretically investigated with the high-accuracy CBS-QB3 method. Two regioisomers, 4-amine, and 5-amine substituted adducts, were obtained, with the former as the preferred yield. This regioselectivity is rationalized by the frontier molecular orbital theory. The reactivity and synchronicity are enhanced with the increase of the electron-withdrawing character of the substitute on ynamine fragment. The calculations also show that the effect of solvent increases the activation energy, and the reaction becomes even harder in polar solvent.

  19. N-(4,6-Dimethylpyrimidin-2-yl-1,3-benzothiazol-2-amine

    Shaaban K. Mohamed


    Full Text Available In the title compound, C13H12N4S, an amino N atom is connected to a 1,3-benzothiazole fused-ring system and a dimethyl-substituted pyrimidine ring, these components being aligned [interplanar dihedral angle = 1.9 (1°]. The secondary amino N atom forms an intermolecular N—H...N hydrogen bond to an N atom of the fused ring of an adjacent molecule, generating a centrosymmetric cyclic hydrogen-bonded dimer [graph set R22(8].

  20. Syntheses, Characterization and Antimicrobial Evaluation of Some 1, 3, 5-Trisubustituted Pyrazole Derivatives

    Vertika Gautam


    Full Text Available A series of 1, 3, 5-trisubustituted pyrazole derivatives were synthesized and screened for antimicrobial activity. The compounds (2j-o were evaluated against two gram-positive and two gram-negative bacteria and one fungus, at concentrations of 10 µg/mL and 50 µg/mL. The compounds were founds to be inactive against P. aeruginosa and A. niger but exhibited moderate activity against B. subtilis, E. coli and S. aureus. It can be concluded that the newly synthesized compounds possess promising antimicrobial activity.

  1. Pilot 1.3-cm IDVObservation of Two Dozens of AGNs at Urumqi

    M.-Q. Lin; X. Liu; J. Liu


    We carried out a pilot 1.3-cm IDV observations of two dozens of AGNs at Urumqi from 23 to 25 November 2011. Six sources, namely J0136+4751, J0217+0144, J1058+0133, J1751+0939, J1833−2103 and DA193 were detected as IDV sources at a 99% confidence level (about 3 level). The weather was fine during the observation period, but the system noise after calibration remained which could be due to the data sampled are relatively sparse for each source in the observations.

  2. Synthesis and nonlinear optical characterization of new 1,3,4-oxadiazoles

    B Chandrakantha; Arun M Isloor; Reji Philip; M Mohesh; Prakash Shetty; A M Vijesh


    A new series of 1,3,4-oxadiazole derivatives containing 2-fluoro-4-methoxy phenyl were synthesized by refluxing mixture of acid hydrazide 3 with different aromatic carboxylic acids (a–e) in phosphorous oxychloride. These newly synthesized compounds were characterized by NMR, mass spectral, and IR spectral studies, and also by C, H, N analyses. The open-aperture z-scan experiment was employed to measure the optical nonlinearity of the samples at 532 nm, using 5 ns laser pulses. The measurements indicate that compound 4a, which contains Bromine, behaves as an optical limiter at this wavelength, with potential applications in optoelectronics.

  3. On the collective mode spectrum for composite fermions at 1/3 filling factor

    Pérez-Martínez, A; Guerra, V; Martinez, Aurora Perez; Cabo, Alejandro; Guerra, Valia


    The collective mode spectrum of the composite fermion state 1/3 filling factor is evaluated. At zero momentum, the result coincides with the cyclotron energy at the external magnetic field value, and not at the effective magnetic field, in spite of the fact that only the former enters in the equations, thus, the Kohn theorem is satisfied. Unexpectedly, in place of a magneto roton minimum, the collective mode gets a treshold indicating the instability of the mean field composite fermion state under the formation of crystalline structures. However, the question about if if this outcome only appears within the mean field approximation should be further considered.

  4. 1,3-dioxolane pretreatment to improve the interfacial characteristics of a lithium anode

    DING Fei; LIU Yuwen; HU Xinguo


    1,3-dioxolane (DOL) was originally used to pretreat a lithium metal electrode to improve its interfacial characteristics. Electrochemical impedance spectra (EIS) measurements revealed that, after the DOL pretreatment, the lithium electrode had better interfacial stability during immersion in electrolyte and as repeated charge/discharge cycles. It was proved by SEM that the pretreated one has smoother morphology and less dendrite after repeated charge/discharge cycles.Consequentially, benefiting from the better interface characteristics of the lithium electrode, the rechargeable lithium cell with a DOL-pretreated lithium anode had the obviously enhanced discharging performance and better cyclability.

  5. Synthesis and antimicrobial properties of 1,3,4-oxadiazole analogs containing dibenzosuberone moiety

    Moger, Manjunath [Mangalore University, Karnataka (India). Department of Chemistry; Satam, Vijay; Paniraj, A.S.; Gopinath, Vadiraj S.; Hindupur, Rama Mohan; Pati, Hari N., E-mail: [Advinus Therapeutics Ltd., 21 and 22, Phase II, Peenya Industrial Area, Karnataka (India); Govindaraju, Darshan Raj C. [Department of Bio-Medicinal Research, Vidya Herbs Pvt. Ltd., Karnataka (India)


    A series of ten novel 1,3,4-oxadiazole analogs containing dibenzosuberone moiety were synthesized using linear as well as convergent synthesis approach. All the compounds were characterized by mass spectrometry, infrared (IR), {sup 1}H and {sup 13}C nuclear magnetic resonance ({sup 1}H NMR and {sup 13}C NMR) spectroscopies and elemental analysis. These compounds were evaluated for antibacterial and antifungal activities. Among ten analogs, four compounds, namely, 8a, 8d, 8e and 8j were found to be highly active antibacterial and antifungal agents (author)

  6. Synthesis of 2,4,6-triamino-1,3,5- trinitrobenzene

    Gilson da Silva


    Full Text Available The 2,4,6-triamino-1,3,5-trinitrobenzene (TATB is perhaps the most thermostable and insensitive explosive known. Its low sensibility to shock makes it suitable for military and civil applications. TATB application is done either alone or in combination with another high energetic material. This study aimed at reporting the review about many processes to produce TATB and the problems associated with them, as well as suggest techniques like Fourier Transform Infrared Spectroscopy (FT-IR and Differential Scanning Calorimetry (DSC, which can be useful in the characterization of this energetic compound.

  7. Excitation Localization/Delocalization Isomerism in a Strongly Coupled Covalent Dimer of 1,3-Diphenylisobenzofuran

    Schrauben, Joel N.; Akdag, Akin; Wen, Jin; Havlas, Zdenek; Ryerson, Joseph L.; Smith, Millie B.; Michl, Josef; Johnson, Justin C.


    Two isomers of both the lowest excited singlet (S1) and triplet (T1) states of the directly para, para'-connected covalent dimer of the singlet-fission chromophore 1,3-diphenylisobenzofuran have been observed. In one isomer, excitation is delocalized over both halves of the dimer, and in the other, it is localized on one or the other half. For a covalent dimer in solution, such 'excitation isomerism' is extremely rare. The vibrationally relaxed isomers do not interconvert, and their photophysical properties, including singlet fission, differ significantly.

  8. $(1+3)$D topological superconductors: screening and confinement in presence of external fields

    Gaete, Patricio


    Adopting the gauge-invariant and path-dependent variables formalism, we compute the interaction energy for a topological field theory describing $(1+3)$D topological superconductors in presence of external fields. As a result, in the case of a constant electric field- strength expectation value, we show that the interaction energy describes a purely screening phase, encoded in a Yukawa potential. On the other hand, in the case of a constant magnetic field-strength and for a very small Josephson coupling constant, the particle-antiparticle binding potential displays a linear term leading to the confinement of static charge probes along with a screening contribution.

  9. Three-Photon Absorption and Upconversion Fluorescence Properties of Series 1,3,4-Oxadiazole Derivatives

    HUANG Wei; LU Chang-Gui; QIAN Ying; LIU Chang; WANG Zhu-Yuan; CUI Yi-Ping


    @@ A newly synthesized 1,3,4-oxadiazole derivatives have been studied using a femtosecond Ti:sapphire laser system.The series molecules present strong three-photon absorption and frequency upconversion fluorescence at wavelengths from 1205nm to 1575nm.Furthermore,there is no proportional relationship between three-photon absorption cross sections and the chemical structure transformation from monomer,dimer to trimer.Effective charge-transfer distance by π-conjugation bonds may be the contributing factor.In the experimental design,the far-field intensity distribution of femtosecond laeer beam has been taken into account.

  10. Synthesis and 1,3-Dipolar Cycloaddition Reactions of Chiral Maleimides

    Lubor Fisera


    Full Text Available New routes to the synthesis of various novel chiral maleimides are described. The oxabicyclic anhydride 2 readily available exo-Diels-Alder adduct of furan and maleic anhydride was used as a vehicle, which in turn reacted with hydrochlorides of amino acids 3a-f in the presence of Et3N with release of furan to give the requisite novel chiral imides 4a-f in good to moderate yields. The stereoselectivity of 1,3-dipolar cycloaddition of nitrile oxides with prepared chiral imides 4a-f is investigated.

  11. Methyl 2-(4,6-dichloro-1,3,5-triazin-2-ylaminoacetate

    Sérgio M. F. Vilela


    Full Text Available The title compound, C6H6Cl2N4O2, was prepared by the nucleophilic substitution of 2,4,6-trichloro-1,3,5-triazine by glycine methyl ester hydrochloride, and was isolated from the reaction by using flash chromatography. The crystal structure at 150 K reveals the presence two crystallographically independent molecules in the asymmetric unit which differ in the orientation of the pendant methoxycarbonyl group. Each molecular unit is engaged in strong and highly directional N—H...N hydrogen-bonding interactions with a symmetry-related molecule, forming supramolecular dimers which act as the synthons in the crystal packing.

  12. Epigenetic Mechanisms of Mouse Interstrain Variability in Genotoxicity of the Environmental Toxicant 1,3-Butadiene


    1,3-Butadiene (BD) is a common environmental contaminant classified as “carcinogenic to humans.” Formation of BD-induced DNA adducts plays a major role in its carcinogenicity. BD is also an epigenotoxic agent (i.e., it affects DNA and histone methylation in the liver). We used a panel of genetically diverse inbred mice (NOD/LtJ, CAST/EiJ, A/J, WSB/EiJ, PWK/PhJ, C57BL/6J, and 129S1/SvImJ) to assess whether BD-induced genotoxic and epigenotoxic events may be subject to interstrain differences. ...

  13. Synthesis of Novel Fuctionalized Glycosides Based on 1,3-Dipolar Cycloaddition


    1 Results 1,3-Dipolar cycloaddition reaction is one of the most common methods for preparing various five membered heterocycles,and provides a conveniet protocols for constructing C-C bond with functional groups.The reaction has also been successfully used in the syntheses of C-glycosides and other sacharride derivatives.We wish to present herein our recent approaches on the synthesis of novel C-amino-glycosides,C-aminodisaccharides,spiro heterocyclic glycosides and heterocycle linked C-disaccharides,et...

  14. Triazol-substituted titanocenes by strain-driven 1,3-dipolar cycloadditions

    Andreas Gansäuer


    Full Text Available An operationally simple, convenient, and mild strategy for the synthesis of triazole-substituted titanocenes via strain-driven 1,3-dipolar cycloadditions between azide-functionalized titanocenes and cyclooctyne has been developed. It features the first synthesis of titanocenes containing azide groups. These compounds constitute ‘second-generation’ functionalized titanocene building blocks for further synthetic elaboration. Our synthesis is modular and large numbers of the complexes can in principle be prepared in short periods of time. Some of the triazole-substituted titanocenes display high cyctotoxic activity against BJAB cells. Comparison of the most active complexes allows the identification of structural features essential for biological activity.

  15. Studies on Epitaxial Polymerization of 1,3-Bis(3-quinolyl)-1,4-butadiyne

    LI Tie-Sheng; Shuji Okada; Hachiro Nakanishi


    During investigating what causes the low yield of the polymerization product of 1,4-bis (quinolyl)-1, 3-butadiyne(DQ), we found that the DQ crystals formed on the surface of PDQ cauld be polymerized to give blue crystals, in which DQ could be sublimated and crystallized on the surface of PDQ film. According to the experimental results, the reason why the DQ crystals can be polymerized is that the sublimation of DQ changes the molecular orientation of DQ in the crystal. The crystals formed in epitaxial growth on the surface of DQ or PDQ during sublimation of DQ are suitable for 1,4-addition polymerization.

  16. Metal-insulator transition of fermions on a kagome lattice at 1/3 filling.

    Nishimoto, Satoshi; Nakamura, Masaaki; O'Brien, Aroon; Fulde, Peter


    We discuss the metal-insulator transition of the spinless fermion model on a kagome lattice at 1/3 filling. The system is analyzed by using exact diagonalization, density-matrix renormalization group methods, and random-phase approximation. In the strong-coupling region, the charge-ordered ground state is consistent with the predictions of an effective model, i.e., plaquette order. We find that the qualitative properties of the metal-insulator transition are totally different depending on the sign of the hopping matrix elements, reflecting the difference in the band structure near the Fermi level.

  17. Magnetic transitions in the topological magnon insulator Cu(1,3-bdc)

    Chisnell, R.; Helton, J. S.; Freedman, D. E.; Singh, D. K.; Demmel, F.; Stock, C.; Nocera, D. G.; Lee, Y. S.


    Topological magnon insulators are a new class of magnetic materials that possess topologically nontrivial magnon bands. As a result, magnons in these materials display properties analogous to those of electrons in topological insulators. Here we present magnetization, specific heat, and neutron scattering measurements of the ferromagnetic kagome magnet Cu(1,3-bdc). Our measurements provide a detailed description of the magnetic structure and interactions in this material and confirm that it is an ideal prototype for topological magnon physics in a system with a simple spin Hamiltonian.

  18. Synthesis and Bioassay of a New Class of Furanyl-1,3,4-Oxadiazole Derivatives

    Galila A. Yacout


    Full Text Available Tyrosinase enzyme is a monophenol monoxygenase enzyme, which plays an important role in human as a rate limiting step enzyme for different specific metabolic pathways, as well as its useful application in industry and agriculture. So this study was carried out to test the effect of newly prepared compounds containing 1,3,4-oxadiazoles with different substituted groups on tyrosinase enzyme activity, hoping to use them in the treatment of some diseases arising from tyrosinase activity disorders such as Parkinson’s disease, schizophrenia, autism, attention deficit, hyperactivity disorder, and cancer.

  19. Properties of dysprosium-doped gallium lanthanum sulfide fiber amplifiers operating at 1.3 microm.

    Samson, B N; Schweizer, T; Hewak, D W; Laming, R I


    In light of recent progress in the fabrication of gallium lanthanum sulfide (GaLaS) fibers, we have modeled the performance of dysprosium-doped GaLaS fiber amplifiers operating at 1.3 microm . Based on experimental data, we find that the incorporation of a codopant (terbium) in the fiber core significantly shortens the optimum amplifier length from >30 m to approximately 3 m . Such a device may be practical, given the fiber losses currently achieved in GaLaS fibers.

  20. Synthesis of O- and C-glycosides derived from β-(1,3)-D-glucans.

    Marca, Eduardo; Valero-Gonzalez, Jessika; Delso, Ignacio; Tejero, Tomás; Hurtado-Guerrero, Ramon; Merino, Pedro


    A series of β-(1,3)-d-glucans have been synthesized incorporating structural variations specifically on the reducing end of the oligomers. Both O- and C-glucosides derived from di- and trisaccharides have been obtained in good overall yields and with complete selectivity. Whereas the O-glycosides were obtained via a classical Koenigs-Knorr glycosylation, the corresponding C-glycosides were obtained through allylation of the anomeric carbon and further cross-metathesis reaction. Finally, the compounds were evaluated against two glycosidases and two endo-glucanases and no inhibitory activity was observed.