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Sample records for cl br h2dhp

  1. High temporal resolution Br2, BrCl and BrO observations in coastal Antarctica

    Directory of Open Access Journals (Sweden)

    R. von Glasow

    2013-02-01

    Full Text Available There are few observations of speciated inorganic bromine in polar regions against which to test current theory. Here we report the first high temporal resolution measurements of Br2, BrCl and BrO in coastal Antarctica, made at Halley during spring 2007 using a Chemical Ionisation Mass Spectrometer (CIMS. We find indications for an artefact in daytime BrCl measurements arising from conversion of HOBr, similar to that already identified for observations of Br2 made using a similar CIMS method. Using the MISTRA model, we estimate that the artefact represents a conversion of HOBr to Br2 of the order of several tens of percent, while that for HOBr to BrCl is less but non-negligible. If the artefact is indeed due to HOBr conversion, then nighttime observations were unaffected. It also appears that all daytime BrO observations were artefact-free. Mixing ratios of BrO, Br2 and BrCl ranged from instrumental detection limits to 13 pptv (daytime, 45 pptv (nighttime, and 6 pptv (nighttime, respectively. We see considerable variability in the Br2 and BrCl observations over the measurement period which is strongly linked to the prevailing meteorology, and thus air mass origin. Higher mixing ratios of these species were generally observed when air had passed over the sea-ice zone prior to arrival at Halley, than from over the continent. Variation in the diurnal structure of BrO is linked to previous model work where differences in the photolysis spectra of Br2 and O3 is suggested to lead to a BrO maximum at sunrise and sunset, rather than a noon-time maxima. This suite of Antarctic data provides the first analogue to similar measurements made in the Arctic, and of note is that our maximum measured BrCl (nighttime is less than half of the maximum measured during a similar period (spring-time in the Arctic (also nighttime. This difference in maximum measured BrCl may also be the cause of a difference in the Br2 : BrCl ratio between the Arctic and Antarctic. An

  2. Br2, BrCl, BrO and surface ozone in coastal Antarctica: a meteorological and chemical analysis

    Directory of Open Access Journals (Sweden)

    R. von Glasow

    2012-04-01

    Full Text Available There is much debate over the source of bromine radicals in the atmosphere that drives polar boundary layer ozone depletion events (ODEs, but there is strong evidence to suggest a source associated with the sea ice zone. Here we report the first high temporal resolution measurements of Br2, BrCl and BrO in coastal Antarctica, made using a Chemical Ionisation Mass Spectrometer (CIMS. Mixing ratios ranged from instrumental detection limits to 13 pptv for BrO, 45 pptv for Br2, and 6 pptv for BrCl. We find evidence for blowing snow as a source of reactive bromine both directly during a storm and subsequently from recycling of bromide deposited on the continental snowpack. An unusual event of trans-continental air mass transport might have been responsible for severe surface ozone depletion observed at Halley. The halogen source region was the Bellingshausen Sea, to the west of the Antarctic Peninsula, the air mass having spent 3 1/2 days in complete darkness prior to arrival at Halley. We, further, identify an artefact in daytime BrCl measurements arising from conversion of HOBr, similar to that already identified for CIMS observations of Br2. Model calculations using the MISTRA 0-D model suggest a 50–60% conversion of HOBr to Br2, and 5–10% conversion to BrCl. Careful data filtering enabled us to use the halogen observations, in conjunction with the MISTRA model, to explore the temperature dependence of the Br2:BrCl ratio. We find evidence of a ratio shift towards Br2 at temperatures below ~−21 °C, suggesting a relationship with hydrohalite (NaCl.2H2O precipitation. This suite of Antarctic data provides the first analogue to similar measurements made in the Arctic.

  3. Systematic hardness measurements on CsClBr(1–x) and NH4ClBr(1–x) mixed crystals

    Indian Academy of Sciences (India)

    K G Subhadra; E Balaiah; D B Sirdeshmukh

    2002-02-01

    Vickers hardness measurements have been made on polycrystalline blanks of CsClBr(1–x) and single crystals of NH4ClBr(1–x). The composition dependence of hardness is highly nonlinear in both systems and follows an empirical model that includes a lattice contribution and a disorder contribution. The Gilman–Chin parameter (/44) has been calculated and its significance discussed.

  4. Resonance Raman Spectra of the Transient Cl2 and Br2 Radical Anions

    DEFF Research Database (Denmark)

    Wilbrandt, Robert Walter; Jensen, Niels-Henrik; Sillesen, Alfred Hegaard

    1984-01-01

    The resonance Raman spectra of the short-lived radical anions ClImage 2− and BrImage − in aqueous solution are reported. The observed wavenumbers of 279 cm−1 for ClImage − and 177 cm−1 for BrImage − are about 10% higher than those published for the corresponding species isolated in solid argon...

  5. Transient resonance Raman spectroscopy and density functional theory investigation of iso-CHBr 2Cl and iso-CCl 3Br photoproducts produced following ultraviolet excitation of CHBr 2Cl and CCl 3Br

    OpenAIRE

    Zheng, X; Lee, CW; Li, YL; Fang, WH; Phillips, DL

    2001-01-01

    Two polyhalomethanes that contain bromine and chlorine atoms (CHBr 2Cl and CCl 2Br) were studied. Transient resonance Raman spectra were obtained for the photoproducts produced after ultraviolet excitation of CHBr 2Cl and CCl 3Br in room temperature solutions and density functional theory calculations for species proposed to be products of the photodissociation reactions in the solution phase. It was found that the iso-CHBrCl-Br and iso-CHClBr-Br species are formed following ultraviolet excit...

  6. Origin of halides (Cl- and Br-) and of their stable isotopes (d37Cl and d81Br) at the Tournemire URL (France) - Experimental and numerical approach

    Science.gov (United States)

    Bachir-Bey, Nassim; Matray, Jean-Michel

    2014-05-01

    This work is part of research conducted by the Institute of Radiological and Nuclear Safety (IRSN) on the geological disposal of High-Level and Intermediate-Level Long-Lived (HL-ILLL) radioactive waste in deep clayrocks. In France, the choice of the potential host rock for the geological storage is focused on the Callovian-Oxfordian (COx) of Meuse/Haute-Marne from its low permeability, capacity for self- sealing, high sorption and ability to radionuclide (RN) transport by diffusion. IRSN, which plays an expert role for ASN has its own underground research laboratory in a clayrock which has strong analogies to the COx. This is the Toarcian/Domerian clayrock located at Tournemire in southern Aveyron in France. The purpose of this study was to assess the transfer of RN in the Tournemire clayrock through the study of halides contents and of their stable isotopes (Cl-, Br-, Cl-/Br-, d37Cl, d81Br). The approach used was multiple and consisted for halides to: 1) Assess their stock in different fractions of the rock by applying several techniques including i) alkaline fusion for their total stock, ii) leaching to access their stock in porewater and to mineral phases sensitive to dissolution iii) cubic diffusion for their stock in porewater, 2) Get their diffusive transport parameters of a selection of samples from the upper Toarcian by cubic diffusion experiments modelled using the Hytec transport code developed by Mines ParisTech and 3) Model their transport after palaeohydrogeological known changes of the Tournemire massif. The experimental approach, conducted at the LAME lab, did not lead to an operational protocol for the alkaline fusion due to an incomplete rock dissolution. Leaching was used to characterize the concentrations of halides in the fractions of pore water and of minerals sensitive to dissolution. The results show levels of halides much higher than those of pore water with very low Cl/Br ratios likely resulting from the dissolution of mineral species. The

  7. S···X halogen bonds and H···X hydrogen bonds in H2CS-XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complexes: cooperativity and solvent effect.

    Science.gov (United States)

    Li, Qingzhong; Li, Ran; Zhou, Zhongjun; Li, Wenzuo; Cheng, Jianbo

    2012-01-07

    Using ab initio calculations, we have studied the structures, properties, and nature of halogen bonds in H(2)CS-XY (XY = FF, ClF, ClCl, BrF, BrCl, and BrBr) complexes. The results show that the ring-shaped complexes are formed by a halogen bond (S···X) and a secondary hydrogen bond (H···X). We also analyzed the H(2)CS-ClF-ClF and FCl-H(2)CS-ClF complexes to investigate the cooperative and diminutive halogen bonding. The cooperative effect of halogen bonding is found in the former, while the diminutive effect is present in the latter. We finally considered the solvent effect on the halogen bond in H(2)CS-BrCl complex and found that the solvent has a prominent enhancing effect on it. The complexes have also been analyzed with natural bond orbital, atoms in molecules, and symmetry adapted perturbation theory method.

  8. ANTIMONY HALIDES AND HgX2 (X = Cl, Br AMINE ADDUCTS: SYNTHESIS AND INFRARED STUDY

    Directory of Open Access Journals (Sweden)

    NDONGO GUEYE

    2013-12-01

    Full Text Available Eight new SbF3, SbCl5 and HgX2 (X = Cl, Br amine adducts have been synthesized and their infrared study carried out. Discrete structures have been suggested on the basis of elemental analysis and infrared data, the coordination number of antimony varying from five to nine, while the environment around Hg is tetrahedral.

  9. BrCl production in NaBr/NaCl/HNO3/O3 solutions representative of sea-salt aerosols in the marine boundary layer

    Science.gov (United States)

    Disselkamp, R. S.; Chapman, E. G.; Barchet, W. R.; Colson, S. D.; Howd, C. D.

    Atomic bromine and chlorine liberated from sea-salt aerosol is thought to play an important role in chemistry of the marine boundary layer. Despite numerous modeling studies, no prior experimental investigations of the oxidation of halide species contained in simulated, or actual, sea-salt solutions have been performed. We present laboratory data that examines chemistry in NaBr/NaCl/HNO3/O3 solutions at 290 K. Ozonation experiments were performed by flowing ozone in air through a nitric acid/salt solution and monitoring pH with time using an ion-sensitive electrode. The rate of oxidation was observed to be first order in ozone concentration and to have a non-first order bromide concentration dependence. Ion Chromatography was used to measure both bromide disappearance as well as oxidation products formed during the course of the reactions studied. Our measurements of the oxidation rate versus ion concentration indicate that the high ionic strength present in sea-salt aerosol will possess unique kinetics different from dilute solution behavior. In addition, our results are consistent with the reaction sequence O3 + H+ + Br- → O2 + HOBr and HOBr + Cl- + H+ → BrCl + H2O. These observations support the HOBr mediated Cl- oxidation process proposed previously (Vogt et al., 1996).

  10. Emission Spectra of Working Mixtures of a HgBr/HgCl Excimer Lamp

    Science.gov (United States)

    Malinin, A. N.; Guĭvan, N. N.; Shimon, L. L.

    2000-12-01

    A study of emission spectra of a gas-discharge plasma produced in a HgBr/HgCl excimer lamp, which is filled with multicomponent working mixtures at atmospheric pressure (HgBr2 and HgCl2 with additions of molecular nitrogen and xenon), are reported. A gas-discharge plasma was produced by high-frequency (pulses ˜100 ns long with a repetition rate of up to 2000 Hz) barrier and surface discharges, which took place simultaneously. Emission of HgBr* and HgCl* excimer molecules, the second positive system of molecular oxygen, and helium and xenon lines in the UV, visible, and IR spectral regions was observed. The strongest emission of HgBr* and HgCl* molecules (the emission intensities were in the ratio 10:1) was observed in the HgBr2: HgCl2: N2: He mixture. Regularities in spectral and integrated characteristics of gas-discharge plasma emission are discussed.

  11. Optical properties and electronic structure of BiTeCl and BiTeBr compounds

    Science.gov (United States)

    Makhnev, A. A.; Nomerovannaya, L. V.; Kuznetsova, T. V.; Tereshchenko, O. E.; Kokh, K. A.

    2016-09-01

    Optical properties of BiTeCl and BiTeBr compounds with a strong Rashba spin-orbit coupling are studied in the 0.08-5.0 eV range using the optical ellipsometry method. Fundamental characteristics of the electronic structure are obtained. Similarly to BiTeI, spectra of the imaginary part of dielectric permittivity constant ɛ2( E) in the energy interval between the plasma edge and the threshold of an intense interband absorption (0.7 eV in BiTeCl and 0.6 eV in BiTeBr) display a fine structure of electronic transitions at 0.25 and 0.55 eV in BiTeCl and 0.20 and 0.50 eV in BiTeBr. These features are assigned to electronic transitions between the bulk conduction zones split by the Rashba spin-orbit interaction. The parameters of the electronic structure of BiTeCl and BiTeBr are compared with the BiTeI compound that was studied earlier. In the BiTeCl-BiTeBr-BiTeI row, the absorption edge and main features of the fundamental absorption exhibit a shift to low energies.

  12. On the Attosecond charge migration in Cl.....N, Cl.....O, Br.....N and Br.....O Halogen-bonded clusters: Effect of donor, acceptor, vibration, rotation, and electron correlation

    Indian Academy of Sciences (India)

    SANKHABRATA CHANDRA; MOHAMMED MUSTHAFA IQBAL; ATANU BHATTACHARYA

    2016-08-01

    The electron-electron relaxation and correlation-driven charge migration process, which features pure electronic aspect of ultrafast charge migration phenomenon, occurs on a very short timescale in ionized molecules and molecular clusters, prior to the onset of nuclear motion. In this article, we have presented natureof ultrafast pure electronic charge migration dynamics through Cl.....N, Cl.....O, Br.....N, and Br.....O halogen bonds, explored using density functional theory. We have explored the role of donor, acceptor, electron correlation, vibration and rotation in charge migration dynamics through these halogen bonds. For this work, we have selected ClF, Cl₂, ClOH, ClCN, BrF, BrCl, BrOH, and BrCN molecules paired with either NH₃ or H₂O. We have found that the timescale for pure electron-electron relaxation and correlation-driven charge migration through the Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonds falls in the range of 300–600 attosecond. The primary driving force behind the attosecond charge migration through the Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonds is the energy difference (∆E) between two stationary cationic orbitals (LUMO-β and HOMO-β), which together represents the initial hole density immediately following vertical ionization. We have also predicted that the strength of electron correlation has significant effect on the charge migration timescale in Cl.....N, Br.....N, Cl.....O, and Br.....O halogen bonded clusters. Vibration and rotation are also found to exhibit profound effect on attosecond charge migration dynamics through halogen bonds.

  13. Quadrupole antishielding factors for F-, Cl-, and Br- using Ξa theory

    Science.gov (United States)

    Devi, A. Annapoorna; Sen, K. D.

    1988-10-01

    It is shown that the use of the self-interaction-corrected Ξa method leads to the values of the Sternheimer quadrupole antishielding factor γ∞ for F-, Cl-, and Br- as -25, -65, and -146, respectively, which provide a significant improvement over the corresponding values of -41, -82, and -195 derived from the Xα wave functions. The Hartree-Fock estimates of γ∞ as given by -22, -55, and -155 for F-, Cl-, and Br-, respectively, are therefore approximated quite well by means of the Ξa wave functions.

  14. Synthesis and Crystal Structure of [Ca(DMF)6][Mo6Br8Cl6

    Institute of Scientific and Technical Information of China (English)

    LIU Xi; CAI Li-Zhen; GUO Guo-Cong; LI Qiang; HUANG Jin-Shun

    2006-01-01

    The reaction of MoBr2 with CaCl2 in DMF (N, N'-dimethylformamide) gives the cluster complex [Ca(DMF)6][Mo6Br8Cl6] 1 by using standard Schlenk techniques. This cluster complex crystallizes in triclinic, space group (P1) with a = 10.329(4), b = 10.349(4), c = 12.510(5) (A), α = 103.793(5), β = 98.562(3), γ = 98.268(5)°, V = 1261.5(9)(A)3, Dc = 2.509 g/cm3, Z = 1, C18H42Br8CaCl6Mo6N6O6, Mr = 1906.28, μ = 8.236 mm-1, λ(MoKα) = 0.71073(A)and F(000) = 894. The final R = 0.0589 and wR = 0.1458 for 2759 observed reflections with I > 2σ(I). The structure is composed of isolated octahedral coordination cations and discrete cluster anions, and these two kinds of ions connect each other to form a 3-D framework with similar packing patterns as CsCl through weak C-H…X (X = Br, Cl) hydrogen bonds.

  15. Relative reactivities of halogen-substituted substrates (R-Br, R-Cl) toward the halophilic attack by a carbanion

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Relative reactivities of bromine-substituted substrates (R-Br) or chlorine-substituted substrates (R-Cl) toward bromophilic or chlorophilic attack by a carbanion have been evaluated by the intermolecular competition kinetics. Relative reactivity orders are CF3CFBr2 >CF3CBr3≥CBr4>CHBr3>CF3CFBrCF2Br>CF2Br2>BrCF2CF2Br>BrCH2CO2Et≥BrCF2CFHBr>CH2Br2 > BrCH2CH2Br, and Cl3CNO2>Cl3CCN>Cl3CCOPh >cyclo-C5Cl6>Cl3CCOCl>CCl3CF2Cl>CCl3CF3≥CCl4>CCl3CCl3≥CCl3(CF2)2Cl>Cl3CCOCCl3>CCl3(CF2)6Cl>Cl3CCO2Et>Cl3CF >Cl3CPh>Cl3CCH2O2CCH3.

  16. Investigation on the mechanism and applications of the reaction Cl2+2HBr=2HCl+Br2

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The mechanism of reaction Cl2+2HBr=2HCl+Br2 has been carefully investigated with density functional theory (DFT) at B3LYP/6-311G** level. A series of three-centred and four-cen- tred transition states have been obtained. The activation energy (138.96 and 147.24 kJ/mol, re-spectively) of two bimolecular elementary reactions Cl2+HBr→HCl+BrCl and BrCl+HBr→HCl+Br2 is smaller than the dissociation energy of Cl2, HBr and BrCl, indicating that it is favorable for the title reaction occurring in the bimolecular form. The reaction has been applied to the chemical engi-neering process of recycling Br2 from HBr. Gaseous Cl2 directly reacts with HBr gas, which pro-duces gaseous mixtures containing Br2, and liquid Br2 and HCl are obtained by cooling the mixtures and further separated by absorption with CCl4. The recovery percentage of Br2 is more than 96%, and the Cl2 remaining in liquid Br2 is less than 3.0%. The paper provides a good example of solving the difficult problem in chemical engineering with basic theory.

  17. Temporal Characteristics of Emission of Working Mixtures of a HgBr/HgCl Excimer Lamp

    Science.gov (United States)

    Malinin, A. N.; Guĭvan, N. N.; Shimon, L. L.; Polyak, A. V.; Zubrilin, N. G.; Shchedrin, A. I.

    2001-12-01

    Results of a study of temporal characteristics of the emission of gas-discharge plasma of atmospheric pressure in multicomponent mixtures (mercury dibromide and dichloride with helium and additions of molecular nitrogen and xenon) of working media of HgBr/HgCl excimer lamps are presented. Gas-discharge plasma was produced and components of the working mixture were excited by high-frequency barrier and surface discharges occurring simultaneously. The repetition rate of the pumping pulse and its duration are 1000 Hz and ˜100 ns, respectively. It is found that the amplitude and the length of emission pulses and their trailing edge are modified in HgBr2: HgCl2: Xe: He and HgBr2: HgCl2: N2: He mixtures when xenon and molecular nitrogen are added, as compared to a HgBr2: HgCl2: He mixture. Regularities observed in temporal characteristics of gas-discharge plasma emission are discussed.

  18. Cl2 Measurements in Polluted Coastal Air Using a Br- Addition CIMS Technique

    Science.gov (United States)

    Lawler, M. J.; Saltzman, E. S.

    2008-12-01

    Molecular chlorine (Cl2) was measured in ambient air using chemical ionization mass spectrometry (CIMS) with Br- as a reagent ion. Ionization was carried out by adding CHBr3 to ambient air and flowing the gas mixture through a 63Ni ion source maintained at 300 Torr. The resulting Cl2Br- adduct was collisionally dissociated in a triple quadrupole mass spectrometer and detected as Cl-. Ambient Cl2 measurements were made at Irvine, CA, from August 1-8, 2008. Air was drawn to the instrument from outside via a ~4m long laminar flow inlet. Inlet and instrument blanks were assessed by passing ambient air through carbonate-coated glass wool, and the instrument was calibrated with a Cl2 permeation tube. During this study, the mean detection limit for Cl2 was estimated at approximately 2 ppt. Cl2 showed a diel cycle on the days it was detectable, with nighttime mixing ratios up to about 15 ppt and daytime values of a few ppt or less. A rapid decrease in Cl2 in surface air was observed overnight in association with stagnation of the nocturnal surface layer.

  19. Reactivity of BrCl, Br₂, BrOCl, Br₂O, and HOBr toward dimethenamid in solutions of bromide + aqueous free chlorine.

    Science.gov (United States)

    Sivey, John D; Arey, J Samuel; Tentscher, Peter R; Roberts, A Lynn

    2013-02-01

    HOBr, formed via oxidation of bromide by free available chlorine (FAC), is frequently assumed to be the sole species responsible for generating brominated disinfection byproducts (DBPs). Our studies reveal that BrCl, Br(2), BrOCl, and Br(2)O can also serve as brominating agents of the herbicide dimethenamid in solutions of bromide to which FAC was added. Conditions affecting bromine speciation (pH, total free bromine concentration ([HOBr](T)), [Cl(-)], and [FAC](o)) were systematically varied, and rates of dimethenamid bromination were measured. Reaction orders in [HOBr](T) ranged from 1.09 (±0.17) to 1.67 (±0.16), reaching a maximum near the pK(a) of HOBr. This complex dependence on [HOBr](T) implicates Br(2)O as an active brominating agent. That bromination rates increased with increasing [Cl(-)], [FAC](o) (at constant [HOBr](T)), and excess bromide (where [Br(-)](o)>[FAC](o)) implicate BrCl, BrOCl, and Br(2), respectively, as brominating agents. As equilibrium constants for the formation of Br(2)O and BrOCl (aq) have not been previously reported, we have calculated these values (and their gas-phase analogues) using benchmark-quality quantum chemical methods [CCSD(T) up to CCSDTQ calculations plus solvation effects]. The results allow us to compute bromine speciation and hence second-order rate constants. Intrinsic brominating reactivity increased in the order: HOBr ≪ Br(2)O water and wastewater chlorination.

  20. Global impacts of tropospheric halogens (Cl, Br, I) on oxidants and composition in GEOS-Chem

    Science.gov (United States)

    Sherwen, Tomás; Schmidt, Johan A.; Evans, Mat J.; Carpenter, Lucy J.; Großmann, Katja; Eastham, Sebastian D.; Jacob, Daniel J.; Dix, Barbara; Koenig, Theodore K.; Sinreich, Roman; Ortega, Ivan; Volkamer, Rainer; Saiz-Lopez, Alfonso; Prados-Roman, Cristina; Mahajan, Anoop S.; Ordóñez, Carlos

    2016-09-01

    We present a simulation of the global present-day composition of the troposphere which includes the chemistry of halogens (Cl, Br, I). Building on previous work within the GEOS-Chem model we include emissions of inorganic iodine from the oceans, anthropogenic and biogenic sources of halogenated gases, gas phase chemistry, and a parameterised approach to heterogeneous halogen chemistry. Consistent with Schmidt et al. (2016) we do not include sea-salt debromination. Observations of halogen radicals (BrO, IO) are sparse but the model has some skill in reproducing these. Modelled IO shows both high and low biases when compared to different datasets, but BrO concentrations appear to be modelled low. Comparisons to the very sparse observations dataset of reactive Cl species suggest the model represents a lower limit of the impacts of these species, likely due to underestimates in emissions and therefore burdens. Inclusion of Cl, Br, and I results in a general improvement in simulation of ozone (O3) concentrations, except in polar regions where the model now underestimates O3 concentrations. Halogen chemistry reduces the global tropospheric O3 burden by 18.6 %, with the O3 lifetime reducing from 26 to 22 days. Global mean OH concentrations of 1.28 × 106 molecules cm-3 are 8.2 % lower than in a simulation without halogens, leading to an increase in the CH4 lifetime (10.8 %) due to OH oxidation from 7.47 to 8.28 years. Oxidation of CH4 by Cl is small (˜ 2 %) but Cl oxidation of other VOCs (ethane, acetone, and propane) can be significant (˜ 15-27 %). Oxidation of VOCs by Br is smaller, representing 3.9 % of the loss of acetaldehyde and 0.9 % of the loss of formaldehyde.

  1. Environmentally friendly microwave ionic liquids synthesis of hybrids from cellulose and AgX (X=Cl, Br).

    Science.gov (United States)

    Dong, Yan-Yan; He, Jing; Sun, Shao-Long; Ma, Ming-Guo; Fu, Lian-Hua; Sun, Run-Cang

    2013-10-15

    The purpose of this article was to explore an environmentally friendly strategy to synthesis of biomass-based hybrids. Herein, microwave-assisted ionic liquids method was applied to fabricate the hybrids from cellulose and AgX (X=Cl, Br) using cellulose and AgNO3. The ionic liquids act simultaneously as a solvent, a microwave absorber, and a reactant. Ionic liquids provided Cl(-) or Br(-) to the synthesis of AgCl or AgBr crystals; thus no additional reactant is needed. The products are characterized by X-ray powder diffraction (XRD), Fourier transform infrared spectrometry (FTIR), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and differential thermal analysis (DTA). The cellulose-Ag/AgCl hybrid and cellulose-Ag/AgBr hybrid were also obtained by using cellulose-AgCl and cellulose-AgBr hybrids as precursors. This environmentally friendly microwave-assisted ionic liquids method is beneficial to the hybrids with high dispersion.

  2. Engineering BiOX (X = Cl, Br, I) nanostructures for highly efficient photocatalytic applications

    Science.gov (United States)

    Cheng, Hefeng; Huang, Baibiao; Dai, Ying

    2014-01-01

    Heterogeneous photocatalysis that employs photo-excited semiconductor materials to reduce water and oxidize toxic pollutants upon solar light irradiation holds great prospects for renewable energy substitutes and environmental protection. To utilize solar light effectively, the quest for highly active photocatalysts working under visible light has always been the research focus. Layered BiOX (X = Cl, Br, I) are a kind of newly exploited efficient photocatalysts, and their light response can be tuned from UV to visible light range. The properties of semiconductors are dependent on their morphologies and compositions as well as structures, and this also offers the guidelines for design of highly-efficient photocatalysts. In this review, recent advances and emerging strategies in tailoring BiOX (X = Cl, Br, I) nanostructures to boost their photocatalytic properties are surveyed.

  3. Photocatalytic properties of BiOX (X=Cl, Br, and I)

    Institute of Scientific and Technical Information of China (English)

    AN Huizhong; DU Yi; WANG Tianmin; WANG Cong; HAO Weichang; ZHANG Junying

    2008-01-01

    A novel series of photocatalysts, bismuth oxyhalide (BiOX, X=Cl, Br, and I), were synthesized by a hydrolysis method. The powder samples were characterized by the use of X-ray diffraction (XRD), scanning electron microscope, and UV-Vis spectrophotometer. The XRD pattern showed that all the BiOX were well crystallized in the tetragonal structure. The band gaps of the sheet-shaped compounds BiOX (X=Cl, Br, and I) were 3.44, 2.76, and 1.85 eV, respectively. BiOBr showed the highest photocatalytic activity in degrading rhodamine B (RhB) and evolving O2 for its proper valence band (VB). BiOI has no photocatalytic activity. BiOCl showed the highest activity in decomposing isopropanol because of electron-hole pair separation through trapping electrons by oxygen vacancies.

  4. Thermodynamic Properties of Compressed CuX (X = Cl, Br) Compounds: Ab Initio Study

    Science.gov (United States)

    Bioud, Nadhira; Kassali, Kamel; Bouarissa, Nadir

    2017-04-01

    A pseudopotential plane wave method based on the density functional theory has been employed to study some thermodynamic properties of copper chloride (CuCl) and copper bromide (CuBr) compounds under the effect of temperature and pressure. The phase transition pressure, the unit cell volume, the isothermal bulk modulus, the constant volume heat capacity, the entropy, the Debye temperature, the Grüneisen parameter and the volumetric thermal expansion coefficient are studied in the pressure range 0-10 GPa, and for temperatures ranging from 0 K up to 650 K and 750 K for CuCl and CuBr, respectively. The phase transition pressure is found to be around 7.8 and 6.95 GPa for CuCI and CuBr, respectively. These values are respectively in reasonably good agreement with the experimental ones of 8.2 GPa and 6.8 GPa reported in the literature. Moreover, at room temperature and zero pressure, the heat capacity at constant volume and the Grüneisen parameter of both compounds of interest are found to be in good agreement with the available experimental and theoretical data. The information gathered from the present investigation may be useful for the study of the behavior of the fundamental properties of CuCI and CuBr under the influence of high temperature and pressure.

  5. Quadrupole polarizabilities of F-, Cl-, and Br- using Ξa theory

    Science.gov (United States)

    Lata, N. Madhavi; Sen, K. D.

    1990-09-01

    Quadrupole polarizabilities αq have been calculated using Ξa wave functions and the Sternheimer charge-perturbed differential equation procedure for F-, Cl-, and Br-, respectively. It is shown that self-interaction correction with the proper choice of the exchange parameter, aKLI (KLI is Kulback-Leibler information measure), the calculated αq values are close to the corresponding Hartree-Fock estimates.

  6. Laser cooling of MgCl and MgBr in theoretical approach

    Energy Technology Data Exchange (ETDEWEB)

    Wan, Mingjie; Shao, Juxiang; Huang, Duohui; Yang, Junsheng; Cao, Qilong; Jin, Chengguo; Wang, Fanhou, E-mail: fanhouwangyibin@163.com [Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007 (China); Gao, Yufeng [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)

    2015-07-14

    Ab initio calculations for three low-lying electronic states (X{sup 2}Σ{sup +}, A{sup 2}Π, and 2{sup 2}Π) of MgCl and MgBr molecules, including spin-orbit coupling, are performed using multi-reference configuration interaction plus Davidson correction method. The calculations involve all-electronic basis sets and Douglas–Kroll scalar relativistic correction. Spectroscopic parameters well agree with available theoretical and experimental data. Highly diagonally distributed Franck-Condon factors f{sub 00} for A{sup 2}Π{sub 3/2,1/2} (υ′ = 0) → X{sup 2}Σ{sup +}{sub 1/2} (υ″ = 0) are determined for both MgCl and MgBr molecules. Suitable radiative lifetimes τ of A{sup 2}Π{sub 3/2,1/2} (υ′ = 0) states for rapid laser cooling are also obtained. The proposed laser drives A{sup 2}Π{sub 3/2} (υ′ = 0) → X{sup 2}Σ{sup +}{sub 1/2} (υ″ = 0) transition by using three wavelengths (main pump laser λ{sub 00}; two repumping lasers λ{sub 10} and λ{sub 21}). These results indicate the probability of laser cooling MgCl and MgBr molecules.

  7. Analysis of an unusual hetero-halogen bonded trimer using charge density analysis: A case of concerted type I Br· · · Br and type II Br· · · Cl interactions

    Indian Academy of Sciences (India)

    MYSORE S PAVAN; TAYUR N GURU ROW

    2016-10-01

    The crystal structure of 4−bromo−2−chlorobenzoic acid generates an unusual triangular motif consisting of a hitherto uncharacterized Type I Br· · · Br contact along with two Type II Br· · · Cl interactions as edges of the triangle. The nature of such bonding is analyzed based on both experimental and theoretical chargedensity followed by topological analysis.

  8. Electric field gradients and Sternheimer-type properties of the BrCl molecule: correlated, relativistic, ab initio calculations and modelling of nuclear quadrupole coupling constants in complexes B ⋯ BrCl

    Science.gov (United States)

    Fowler, P. W.; Peebles, S. A.; Legon, A. C.; Sadlej, A. J.

    1996-07-01

    The generalised polarisabilities describing the response to an applied field of the electric field gradients at the nuclei of BrCl are calculated ab initio using the correlated CCSD(T) method with relativistic corrections estimated by the Douglas-Kroll 'no-pair' model. The magnitudes of 86.9 and 42.3 α0-1 for the electric field derivatives of the gradients at Br and Cl include substantial and opposing correlation and relativistic corrections amounting to -12% and -16% of the respective non-relativistic self-consistent-field values. Relevance of the calculations to the Townes-Dailey model of the measured nuclear quadrupole coupling constants of complexes B ⋯ BrCl of BrCl with a base B is discussed.

  9. X-ray excited optical luminescence studies on the system Ba (, =F, Cl, Br, I)

    Indian Academy of Sciences (India)

    K Govinda Rajan; A Jestin Lenus

    2005-08-01

    The present paper reports the experimental observations on the x-ray excited optical luminescence (XEOL) along with the afterglow and colour center features found for the barium salts, represented by the formula, Ba, where and are the halides. The system thus consists of four dihalides (BaF2, . . . ,BaI2) and six mixed halides (BaFCl,. . . ,BaBrI). To start with, it was found that on two of the binary halides of barium, BaClI and BaBrI, no literature exists, and so these were prepared for the first time and their crystal structures were determined. An x-ray generator of 3-kW rating was next coupled to a spectrometer via a high throughput fiberoptic sensor for recording the luminescence spectra under x-irradiation. Also presented in this paper are the observations on the Ba compounds in which about 0.1 mole% of Eu2+ was doped, in order to study the efficiency between the prompt luminescence and the photostimulated luminescence in these compounds. The crystal structure varies from fluorite (BaF2), to matlockite (BaF) and finally to orthorhombic (BaCl2, . . .,BaBrI) for these compounds. Hence searching for systematics and empirical relations in the observed XEOL behaviour of these compounds is still a challenging problem.

  10. Kinetics and product studies of the BrO + ClO reaction - Implications for Antarctic chemistry

    Science.gov (United States)

    Sander, Stanley P.; Friedl, Randall R.

    1988-01-01

    Discharge flow-mass spectrometry and flash photolysis-UV spectrometry were used to investigate the reaction of ClO with BrO over the temperature range of 220-400 K and the pressure range of 1-760 Torr. Rate constants were determined for: (1) Br + ClOO, (2) Br + OClO, and (3) BrCl + O2. It is found that the rate constants for the overall reaction and each reaction branch are inversely dependent on temperature and independent of pressure. For temperatures found in the Antarctic stratosphere, the rate coefficients for the channels yielding ClOO and OClO are a factor of 2-3 larger than previously estimated.

  11. Theoretical analysis of static properties of mixed ionic crystal: NH4Cl1−Br

    Indian Academy of Sciences (India)

    D Rawat; N K Gaur; Sadhna Singh; A Gour

    2009-12-01

    In the present paper, we have investigated the static properties of the mixed ionic crystal NH4Cl1−Br using three-body potential model (TBPM) by the application of Vegard’s law. The results for the mixed crystal counterparts are also in fair agreement with the pseudo-experimental data generated from the application of Vegard’s law. The results for the end point members ( = 0 and 1) are in good agreement with the experimental data. The results on compressibility, molecular force constant, infrared absorption frequencies and Debye temperature are presented probably for the first time for these mixed crystal counterparts.

  12. Electronic structures and geometries of the XF{sub 3} (X = Cl, Br, I, At) fluorides

    Energy Technology Data Exchange (ETDEWEB)

    Sergentu, Dumitru-Claudiu [SUBATECH, UMR CNRS 6457, IN2P3/EMN Nantes/Université de Nantes, 4 Rue A. Kastler, BP 20722, 44307 Nantes Cedex 3 (France); CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3 (France); Amaouch, Mohamed; Pilmé, Julien [Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, Case Courier 137, 4 Place Jussieu, 75252 Paris Cedex 05 (France); CNRS, UMR 7616, Laboratoire de Chimie Théorique, Case Courier 137, 4 Place Jussieu, 75252 Paris Cedex 05 (France); Galland, Nicolas, E-mail: nicolas.galland@univ-nantes.fr [CEISAM, UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3 (France); Maurice, Rémi, E-mail: remi.maurice@subatech.in2p3.fr [SUBATECH, UMR CNRS 6457, IN2P3/EMN Nantes/Université de Nantes, 4 Rue A. Kastler, BP 20722, 44307 Nantes Cedex 3 (France)

    2015-09-21

    The potential energy surfaces of the group 17 XF{sub 3} (X = Cl, Br, I, At) fluorides have been investigated for the first time with multiconfigurational wave function theory approaches. In agreement with experiment, bent T-shaped C{sub 2v} structures are computed for ClF{sub 3}, BrF{sub 3}, and IF{sub 3}, while we predict that an average D{sub 3h} structure would be experimentally observed for AtF{sub 3}. Electron correlation and scalar relativistic effects strongly reduce the energy difference between the D{sub 3h} geometry and the C{sub 2v} one, along the XF{sub 3} series, and in the X = At case, spin-orbit coupling also slightly reduces this energy difference. AtF{sub 3} is a borderline system where the D{sub 3h} structure becomes a minimum, i.e., the pseudo-Jahn-Teller effect is inhibited since electron correlation and scalar-relativistic effects create small energy barriers leading to the global C{sub 2v} minima, although both types of effects interfere.

  13. Lead-Free MA2CuCl(x)Br(4-x) Hybrid Perovskites.

    Science.gov (United States)

    Cortecchia, Daniele; Dewi, Herlina Arianita; Yin, Jun; Bruno, Annalisa; Chen, Shi; Baikie, Tom; Boix, Pablo P; Grätzel, Michael; Mhaisalkar, Subodh; Soci, Cesare; Mathews, Nripan

    2016-02-01

    Despite their extremely good performance in solar cells with efficiencies approaching 20% and the emerging application for light-emitting devices, organic-inorganic lead halide perovskites suffer from high content of toxic, polluting, and bioaccumulative Pb, which may eventually hamper their commercialization. Here, we present the synthesis of two-dimensional (2D) Cu-based hybrid perovskites and study their optoelectronic properties to investigate their potential application in solar cells and light-emitting devices, providing a new environmental-friendly alternative to Pb. The series (CH3NH3)2CuCl(x)Br(4-x) was studied in detail, with the role of Cl found to be essential for stabilization. By exploiting the additional Cu d-d transitions and appropriately tuning the Br/Cl ratio, which affects ligand-to-metal charge transfer transitions, the optical absorption in this series of compounds can be extended to the near-infrared for optimal spectral overlap with the solar irradiance. In situ formation of Cu(+) ions was found to be responsible for the green photoluminescence of this material set. Processing conditions for integrating Cu-based perovskites into photovoltaic device architectures, as well as the factors currently limiting photovoltaic performance, are discussed: among them, we identified the combination of low absorption coefficient and heavy mass of the holes as main limitations for the solar cell efficiency. To the best of our knowledge, this is the first demonstration of the potential of 2D copper perovskite as light harvesters and lays the foundation for further development of perovskite based on transition metals as alternative lead-free materials. Appropriate molecular design will be necessary to improve the material's properties and solar cell performance filling the gap with the state-of-the-art Pb-based perovskite devices.

  14. Microhardness studies on as-grown faces of NaClO3 and NaBrO3 crystals

    Indian Academy of Sciences (India)

    K Kishan Rao; V Surender; B Saritha Rani

    2002-12-01

    Single crystals of NaClO3 and NaBrO3 are grown from their aqueous solutions at a constant temperature of 35°C by slow evaporation by using good quality seed crystals. Systematic microhardness studies are made on as-grown faces of these crystals at various loads. Typical cracks are observed at the corners of the impressions in NaClO3 whereas in addition to the cracks at the corners microcracks also appeared in NaBrO3 crystals around the impressions. The impressions formed in NaBrO3 are not very clear as in NaClO3, a possible mechanism for it is discussed. The work hardening index number () for both these crystals is around 1.6 suggesting that these are moderately harder samples. The hardness studies point out that NaBrO3 is harder than NaClO3 ( ≈ 100 kg/mm2), this could be due to strong inter ionic forces acting between Na–Br in NaBrO3 crystals. Using Gilman’s empirical relation, hardness values are calculated from the values of elastic constants (44) and are found to be close to the experimental results.

  15. Temperature-induced structural changes in CaCl2 , CaBr2 , and CrCl2 : A synchrotron x-ray powder diffraction study

    Science.gov (United States)

    Howard, Christopher J.; Kennedy, Brendan J.; Curfs, Caroline

    2005-12-01

    The halides CaCl2,CaBr2 , and CrCl2 all adopt, at room temperature, the same distorted rutile structure, in orthorhombic space group Pnnm , known as the calcium chloride structure. Upon heating, CaCl2 and CaBr2 each undergoes a continuous transformation to the true tetragonal rutile structure, in space group P42/mnm , the transition temperatures being 235 and 553 °C, respectively. By contrast, the structural change in CrCl2 upon heating is just further elongation of octahedra already lengthened by Jahn-Teller effects, and no phase transition occurs. The orthorhombic structure is maintained by a strong and temperature-dependent geometrical coupling of the orthorhombic strain to the order parameter, represented by the tilt angle of the CrCl6 octahedron.

  16. Photocatalytic transformations of CCl{sub 3}Br, CBr{sub 3}F, CHCl{sub 2}Br and CH{sub 2}BrCl in aerobic and anaerobic conditions

    Energy Technology Data Exchange (ETDEWEB)

    Calza, P.; Minero, C.; Pelizzetti, E. [Dipartimento di Chimica Analitica, Universita di Torino, 10125 Torino (Italy); Hiskia, A.; Papaconstantinou, E. [Institute of Physical Chemistry, NCSR Demokritos, 15310 Athens (Greece)

    2001-01-01

    Phototransformations of halomethanes containing chlorine and bromine (CCl{sub 3}Br, CHCl{sub 2}Br, CH{sub 2}ClBr) or bromine and fluorine (CBr{sub 3}F) have been investigated under aerobic and anaerobic conditions both in homogeneous system and heterogeneous photocatalysis. For all of those compounds, the complete disappearance of the primary compound and the stoichiometric concentration of halides was achieved. Several halogenated intermediates and oxygenated compounds were identified, so that it was possible to predict the degradation pathways followed by such halomethanes. Whereas the reductive steps are predominant in the initial degradation of CCl{sub 3}Br and CBr{sub 3}F, the oxidative steps are predominant in the initial CH{sub 2}ClBr steps. The two pathways have comparable importance for CHCl{sub 2}Br degradation. Methanol, acting as a hole scavenger, strongly increases the rate of disappearance for CCl{sub 3}Br and CBr{sub 3}F.

  17. Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar–BrCl dimer

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Rui [School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou (China); Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan (China); Li, Song, E-mail: lsong@yangtzeu.edu.cn [School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou (China); Chen, Shan-Jun; Chen, Yan [School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou (China); Zheng, Li-Min [Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Centre for Magnetic Resonance, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan (China)

    2015-09-08

    Highlights: • A two-dimensional potential for Ar–BrCl is constructed at the CCSD(T) level. • The PES is characterized by three minima and two saddle points between them. • Bound state calculations were carried out for the complex. - Abstract: The intermolecular potential energy surface (PES) of the ground electronic state for the Ar–BrCl dimer is constructed at the CCSD(T) level with the aug-cc-pVQZ basis set and mid-bond functions. The PES is characterized by three minima and two saddle points. The global minimum corresponding to a collinear Ar–BrCl configuration, which has been observed experimentally, is located at R = 4.10 Å and θ = 2.5° with a well depth of −285.207 cm{sup −1}. A nearly T-shaped structure and an anti-linear Ar–ClBr geometry is also predicted. The bound state calculations are preformed to study intermolecular vibrational modes, rotational levels and average structures for the complex. Our transition frequencies, spectroscopic constants and average structures for all isotopomers of the collinear isomer agree well with experimental data. We have also provided pure rotational transitional frequencies for both nearly T-shaped and anti-linear isomers. These results are significant for further experimental investigations of the Ar–BrCl dimer.

  18. Ab initio study on the electronic states and laser cooling of AlCl and AlBr

    Science.gov (United States)

    Rong, Yang; Bin, Tang; Tao, Gao

    2016-04-01

    We investigate whether AlCl and AlBr are promising candidates for laser cooling. We report new ab initio calculations on the ground state X1Σ+ and two low-lying states (A1Π and a3Π) of AlCl and AlBr. The calculated spectroscopic constants show good agreement with available theoretical and experimental results. We also obtain the permanent dipole moments (PDMs) curve at multi-reference configuration interaction (MRCI) level of theory. The transition properties of A1Π and a3Π states are predicted, including the transition dipole moments (TDMs), Franck-Condon factors (FCFs), radiative times and radiative width. The calculated radiative lifetimes are of the order of a nanosecond, implying that they are sufficiently short for rapid laser cooling. Both AlCl and AlBr have highly diagonally distributed FCFs which are crucial requirement for molecular laser cooling. The results demonstrate the feasibility of laser cooling AlCl and AlBr, and we propose laser cooling schemes for AlCl and AlBr.

  19. Growth mechanism of NaClO3 and NaBrO3 crystals from aqueous solutions

    Indian Academy of Sciences (India)

    V Surender; N Arundhathi; K Kishan Rao

    2006-10-01

    A study of growth rates of NaClO3 and NaBrO3 has been carried out using a small growth cell by in situ observation. Normal growth rates of {100} faces of NaClO3 and {111} faces of NaBrO3 along $\\langle 110 \\rangle$ direction are measured under relatively high supersaturation ranging from 3–8%. In the initial stages of growth, {100}, {110} and {111} faces develop in NaClO3 and gradually all the faces are replaced by the {100} faces only. In the case of NaBrO3, mostly {111} faces develop with occasional occurrence of small {100} faces at the intersection of {111} faces. The growth mechanisms are investigated from growth rate vs supersaturation plots and from the observations of surface features. In the present supersaturation range, the growth mechanism appears to be due to two-dimensional growth mechanism.

  20. Straightforward synthesis of [Au(NHC)X] (NHC = N-heterocyclic carbene, X = Cl, Br, I) complexes.

    Science.gov (United States)

    Collado, Alba; Gómez-Suárez, Adrián; Martin, Anthony R; Slawin, Alexandra M Z; Nolan, Steven P

    2013-06-21

    An improved protocol for the synthesis of [Au(NHC)X] (X = Cl, Br, I) complexes is reported. This versatile one-step synthetic methodology proceeds under mild conditions, in air, using technical grade solvents, is scalable and is applicable to a wide range of imidazolium and imidazolidinium salts.

  1. Evaluation of production samples of the scintillators LaBr3:Ce andLaCl3:Ce

    Energy Technology Data Exchange (ETDEWEB)

    Choong, Woon-Seng; Derenzo, Stephen E.; Moses, William W.

    2005-09-15

    We report on the evaluation of the performance of two recently developed scintillator materials, LaCl{sub 3}:Ce and LaBr{sub 3}:Ce, at the task of gamma ray spectroscopy. Their performance is compared to a standard scintillator used for gamma ray spectroscopy--a 25 mm diameter 25 mm tall cylinder of NaI:Tl. We measure the pulse height, energy resolution, and full-energy efficiency of production LaBr{sub 3}:Ce and LaCl{sub 3}:Ce scintillation crystals of different sizes and geometries for a variety of gamma-ray energies. Using production rather than specially selected crystals will establish whether immediate large-scale use is feasible. The crystal is excited by gamma rays from one of six isotopic sources ({sup 125}I, {sup 241}Am, {sup 57}Co, {sup 22}Na, {sup 137}Cs, and {sup 60}Co) placed 15 cm away from the scintillator. Our measurements show that both LaCl{sub 3} and LaBr{sub 3} outperform NaI:Tl in almost all cases. They outperform NaI:Tl at all energies for the photopeak fraction and counting rate measurements, and for energy resolution at higher energies (above 200 keV for LaCl{sub 3} and 75 keV for LaBr{sub 3}). The performance of production crystals is excellent and these scintillators should be considered for immediate use in systems where stopping power and energy resolution are crucial.

  2. Wavelength-shifting fiber readout of LaCl3 and LaBr3 scintillators

    Science.gov (United States)

    Case, Gary L.; Cherry, Michael L.; Stacy, J. Gregory; Welch, Christopher E.

    2005-08-01

    Inorganic scintillators such as NaI(Tl) and CsI(Na) have been used extensively in hard x-ray and low-energy gamma-ray imaging systems. Recently, a new generation of scintillators has been developed with properties that could greatly enhance the performance of such imaging systems. In particular, the lanthanum halides show great promise with increased light yield and peak emission at shorter wavelengths compared to NaI or CsI. Since these scintillators emit at relatively short wavelengths, wavelength-shifting fibers can be used which re-emit at wavelengths around 420 nm, providing a good match to bialkali photocathode response. Multi-anode photomultiplier tubes can be used to read out individual fibers from orthogonal layers to provide x-y position information, while energy measurements can be made by large area photomultiplier tubes. Such an arrangement potentially provides improved overall position and energy resolution and lower thresholds compared to imaging systems configured as standard NaI or CsI gamma cameras. We present measurements of the energy resolution obtained from lanthanum chloride (LaCl3) and lanthanum bromide (LaBr3) scintillators viewed both perpendicular to the axis and down the length of square multi-clad wavelength-shifting fibers. These results are compared to a standard NaI detector with wavelength-shifting fibers. The implications of these results for gamma-ray imaging will then be discussed.

  3. Structural and electronic properties of silicene on MgX2 (X = Cl, Br, and I)

    KAUST Repository

    Zhu, Jiajie

    2014-07-23

    Silicene is a monolayer of Si atoms in a two-dimensional honeycomb lattice, being expected to be compatible with current Si-based nanoelectronics. The behavior of silicene is strongly influenced by the substrate. In this context, its structural and electronic properties on MgX2 (X = Cl, Br, and I) have been investigated using first-principles calculations. Different locations of the Si atoms are found to be energetically degenerate because of the weak van der Waals interaction with the substrates. The Si buckling height is below 0.55 Å, which is close to the value of free-standing silicene (0.49 Å). Importantly, the Dirac cone of silicene is well preserved on MgX2 (located slightly above the Fermi level), and the band gaps induced by the substrate are less than 0.1 eV. Application of an external electric field and stacking can be used to increase the band gap. © 2014 American Chemical Society.

  4. Computational study on thermochemical properties for perhalogenated methanols (CX3OH) (X = F, Cl, Br).

    Science.gov (United States)

    Alrawashdeh, Ahmad I; Poirier, Raymond A

    2015-04-16

    The perhalogenated methanols (CX3OH; X = F, Cl, and Br) are found in the atmosphere as products of the degradation of halocarbons. The thermochemical properties for these molecules have been calculated at the HF, MP2, and B3LYP levels of theories in conjunction with six different basis sets as well as at G3MP2 and CBS-QB3. Calculated properties include the gas-phase enthalpies of formation (ΔfH(0)), gas-phase acidities (ΔacidG(0)), gas-phase proton affinity, and bond dissociation energies of the C-O and O-H bonds of CX3OH. Excellent agreement is found between the results obtained using G3MP2 and CBS-QB3 methods and the available experimental data. The results obtained using MP2 are more consistent with the experimental, G3MP2, and CBS-QB3 values than those computed at B3LYP. In general, the 6-311+G(d,p) basis set when combined with the HF or MP2 level of theory produced better results than other basis sets considered in this study.

  5. Modeling study of vibrational photochemical isotope enrichment. [HBr + Cl/sub 2/; HCl + Br/sub 2/

    Energy Technology Data Exchange (ETDEWEB)

    Badcock, C.C.; Hwang, W.C.; Kalsch, J.F.

    1978-09-29

    Chemical kinetic modeling studies of vibrational-photochemical isotope enrichment have been performed on two systems: Model (I), H/sup 79/Br(H/sup 81/Br) + Cl/sub 2/ and, Model (II), H/sup 37/Cl(H/sup 35/Cl) + Br. Pulsed laser excitation was modeled to the first excited vibrational level of H/sup 79/Br in Model I and the first and second excited vibrational levels of both HCl isotopes in Model II. These are prototype systems of exoergic (Model I) and endoergic (Model II) reactions. The effects on enrichment of varying the external parameters (pressure, laser intensity) and the internal parameters (rate constants for V-V exchange and excited-state reactions) were examined. Studies of these prototype systems indicate that a favorable reaction for enrichment, with isotopically-specific excitation and a significantly accelerated vibrationally-excited-state reaction should have the following properties: the reaction from v = 0 should be only moderately exoergic, and the most favorable coreactant should be a polyatomic species, such as alkyl radical. Direct excitation of the reacting vibrational level is at least an order of magnitude more favorable for enrichment than is population by energy transfer. Enrichment of the minor isotope by these processes is more effective than is major isotope enrichment. Within limits, increased laser intensity is beneficial. However, for sequential excitation of a second vibrational level, major isotope enrichment can be diminished by high populations of the first vibrational level.

  6. [(Ph)3PBr][Br7], [(Bz)(Ph)3P]2[Br8], [(n-Bu)3MeN]2[Br20], [C4MPyr]2[Br20], and [(Ph)3PCl]2[Cl2I14]: extending the horizon of polyhalides via synthesis in ionic liquids.

    Science.gov (United States)

    Wolff, Michael; Okrut, Alexander; Feldmann, Claus

    2011-11-21

    The five polyhalides [(Ph)(3)PBr][Br(7)], [(Bz)(Ph)(3)P](2)[Br(8)], [(n-Bu)(3)MeN](2)[Br(20)], [C(4)MPyr](2)[Br(20)] ([C(4)MPyr] = N-butyl-N-methylpyrrolidinium), and [(Ph)(3)PCl](2)[Cl(2)I(14)] were prepared by the reaction of dibromine and iodine monochloride in ionic liquids. The compounds [(Ph)(3)PBr][Br(7)] and [(Bz)(Ph)(3)P](2)[Br(8)] contain discrete pyramidal [Br(7)](-) and Z-shaped [Br(8)](2-) polybromide anions. [(n-Bu)(3)MeN](2)[Br(20)] and [C(4)MPyr](2)[Br(20)] exhibit new infinite two- and three-dimensional polybromide networks and contain the highest percentage of dibromine ever observed in a compound. [(Ph)(3)PCl](2)[Cl(2)I(14)] also consists of a three-dimensional network and is the first example of an infinite polyiodine chloride. All compounds were obtained from ionic liquids as the solvent that, on the one hand, guarantees for a high stability against strongly oxidizing Br(2) and ICl and that, on the other hand, reduces the high volatility of the molecular halogens.

  7. A theoretical study of the carbenoids LiCH2X (X = Cl, Br, I) cyclopropanation reaction with ketene

    Indian Academy of Sciences (India)

    Xing Hui Zhang; Fu Long Zhang; Zhi Yuan Geng

    2010-05-01

    A computational study for the [2 + 1] addition of the lithium carbenoids LiCH2X (X = Cl, Br, I) with ketene have been investigated by means of the B3LYP hybrid density functional method. All the reactions examined displayed similar concerted mechanisms for the cyclopropanation of these reagents. The lithium carbenoids react with ketene via an asynchronous attack on one CH2 or C group of ketene with relatively low barrier to reaction in the range of 25.34-33.74 kJ/mol in THF solvent. The trend of the lithium carbenoids reaction barrier with ketene is LiCH2Cl < LiCH2Br < LiCH2I. The results show that the reactions could be highly chemical reactivity with low barriers and could be favoured in experiment. The reactions could proceed easily at lower temperature. The computational results are briefly compared to other carbenoid reactions and related species.

  8. Zintl Salts Ba2P7X (X = Cl, Br, and I: Synthesis, Crystal, and Electronic Structures

    Directory of Open Access Journals (Sweden)

    Juli-Anna Dolyniuk

    2013-08-01

    Full Text Available Two barium phosphide halides, Ba2P7Br and Ba2P7I, were synthesized and structurally characterized by single crystal X-ray diffraction. Both compounds crystallize in the monoclinic space group P21/m (No. 11 and are isostructural to Ba2P7Cl. The crystal structures of Ba2P7X (X = Cl, Br, I feature the presence of heptaphosphanortricyclane P73− clusters along with halogen anions and barium cations. According to the Zintl concept, Ba2P7X compounds are electron-balanced semiconductors. Quantum-chemical calculations together with UV-Visible spectroscopy confirm the title compounds are wide bandgap semiconductors. The bonding in the P73− clusters was analyzed by means of electron localization function. The elemental compositions were confirmed using energy dispersive X-ray spectroscopy.

  9. Theoretical study on O$\\cdots$Br and O$\\cdots$Cl halogen bonds in some small model molecular systems

    Indian Academy of Sciences (India)

    Damanjit Kaur; Rajinder Kaur

    2014-11-01

    Halogen bonding interactions of type X$\\cdots$O=C are important in various fields including biological systems. In this work, theoretical calculations were carried out using B3LYP/6-31++G∗∗, MP2/6-31++G∗∗ and MP2/aug-cc-pVDZ methods on a series of O$\\cdots$X halogen bonds between CH2O andCH3CHO as halogen bond acceptor with X-Y (X = Cl, Br; Y = CF3, CF2 H, CFH2, CN, CCH, CCCN) as halogen bond donors. The strength of interaction energy for O$\\cdots$Br halogen-bonded complexes varies from −2.16 to −5.26 kcal/mol while for O$\\cdots$Cl complexes, it is between −1.65 to −3.67 kcal/mol, which indicate the O$\\cdots$Br bond to be stronger in comparison to O$\\cdots$Cl bond. SAPT analysis suggests that the strength of halogen bonding arises from the electrostatic and induction forces while dispersion is playing a comparatively smaller role. The halogen-bonded interaction energies were found to correlate well with positive electrostatic potential VS,max, halogen bonded distances, and the change in s-character of C-X bond. The halogen-bonded interaction energies were also evaluated for O$\\cdots$I bonded complexes and thus these complexes were found to be stronger than O$\\cdots$Br and O$\\cdots$Cl bonded complexes.

  10. Response properties of AgCl and AgBr under an external static electric field: A density functional study

    Science.gov (United States)

    Praveen, C. S.; Kokalj, A.; Rérat, M.; Valant, M.

    2012-10-01

    Density functional theory has been applied to investigate the effect of electric field on the electronic properties of AgCl and AgBr crystals using a static electric field perturbation. A reduction in the band gap value and widening of the band widths are observed with increase in the macroscopic field value indicating a considerable red shift in the absorption spectrum of AgCl and AgBr in the presence of an external electric field. Further, dielectric properties and lattice vibrations at the gamma point are calculated with three different functionals using the CPKS and the Berry phase approach as implemented in CRYSTAL09 code. Finally, the breakdown strength of AgCl and AgBr crystal is evaluated using Callen's equation. In contrast to the case of alkali halides, it is found that the inclusion of the numerically calculated effective mass ratio into the Callen's equation considerably improves the agreement between the calculated dielectric strength and the available experimental datum.

  11. Chemical Fixation of CO2 with Highly Efficient ZnCl/[BMIm]Br Catalyst System

    Institute of Scientific and Technical Information of China (English)

    Li Fuwei; Xia Chungu

    2004-01-01

    The search for environmentally benign and economic process has been the impetus for much of the research involving epoxide and carbon dioxide coupling in view of the so called "green chemistry" and" atom economy ", since CO2 is a renewable resource and can be used as a safe and cheap C 1 building block to synthesize useful organic compounds without producing any coproducts.[1-2] One of the most attractive synthetic goals starting from carbon dioxide is the chemical fixation of CO2 onto epoxide to afford the five-membered cyclic carbonates (Scheme 1),which are excellent aprotic polar solvents and are used extensively as intermediates in the production of pharmaceuticals and fine chemicals.[3] In the last decades of the twentieth century numerous catalytic systems have been developed for this transformation. While some advances have been obtained, all suffer from either low catalyst stability/reactivity, the need for co-solvent, or the requirement for high pressure and/or catalyst costing expensive.[4] Therefore, to find an effective,not exrensive, environmentally benign and economic catalyst system is urgent.In this paper, chemical fixation of CO2 with mono-substituted terminal epoxides or cyclohexene oxide to form cyclic carbonates under the ZnCl2/[BMIm]Br Catalyst System without using additional organic solvents was achieved in excellent selectivity (>98%) and TOF(5410h-1) Besides,the pure cis-cyclic carbonate of cyclohexene oxide was obtained in this catalyst system.It was important to note that the catalyst could be recovered by simple vacuum distillation of the corresponding cyclic carbonates and could be used six times almost without losing its catalytic activity and selectivity. The catalyst system was found to be applicable to a variety of terminal epoxides and cyclohexene oxide, forming the corresponding cyclic carbonates in very high TOF and more than 98% selectivity. Based on the obtained results, we also propose the plausible mechanism for this

  12. Double-inversion mechanisms of the X⁻ + CH₃Y [X,Y = F, Cl, Br, I] SN2 reactions.

    Science.gov (United States)

    Szabó, István; Czakó, Gábor

    2015-03-26

    The double-inversion and front-side attack transition states as well as the proton-abstraction channels of the X(-) + CH3Y [X,Y = F, Cl, Br, I] reactions are characterized by the explicitly correlated CCSD(T)-F12b/aug-cc-pVTZ(-PP) level of theory using small-core relativistic effective core potentials and the corresponding aug-cc-pVTZ-PP bases for Br and I. In the X = F case the double-inversion classical(adiabatic) barrier heights are 28.7(25.6), 15.8(13.4), 13.2(11.0), and 8.6(6.6) kcal mol(-1) for Y = F, Cl, Br, and I, respectively, whereas the barrier heights are in the 40-90 kcal mol(-1) range for the other 12 reactions. The abstraction channels are always above the double-inversion saddle points. For X = F, the front-side attack classical(adiabatic) barrier heights, 45.8(44.8), 31.0(30.3), 24.7(24.2), and 19.5(19.3) kcal mol(-1) for Y = F, Cl, Br, and I, respectively, are higher than the corresponding double-inversion ones, whereas for the other systems the front-side attack saddle points are in the 35-70 kcal mol(-1) range. The double-inversion transition states have XH···CH2Y(-) structures with Cs point-group symmetry, and the front-side attack saddle points have either Cs (X = F or X = Y) or C1 symmetry with XCY angles in the 78-88° range. On the basis of the previous reaction dynamics simulations and the minimum energy path computations along the inversion coordinate of selected XH···CH2Y(-) systems, we suggest that the double inversion may be a general mechanism for SN2 reactions.

  13. Study of vibrational spectra of NH sub 4 Cl and NH sub 4 Br at high pressure

    CERN Document Server

    Glazkov, V P; Syrykh, G F; Kozlenko, D P; Savenko, B N; Telepnev, A S

    2002-01-01

    The NH sub 4 Cl vibrational spectra at the pressures up to 2.6 GPa and the NH sub 4 Br spectra at the pressures up to 7 GPa are studied through the method of the neutrons inelastic incoherent scattering. It is established that the linear baric dependence of the libration mode changes its inclination in the area above the pressure of transition from the disordered cubic phase to the ordered cubic phase with the CsCl-type structure. The baric dependence inclination of the cross-sectional optical translation mode remains unchanged. The evaluations of the Grueneisen parameters are presented in the one-dimensional approximation and the form of the potential function for the libration oscillations in the disordered and ordered cubic phases with the CsCl-type structure is calculated. It is shown that the observed effects are related to the high anharmonism of the potential in the disordered phase

  14. LiBr-[BMIM]Cl/H2O工质对的饱和蒸气压、结晶温度和腐蚀性%Saturated vapor pressure, crystallization temperature and corrosivity of LiBr-[BMIM]Cl/H2O working pair

    Institute of Scientific and Technical Information of China (English)

    罗春欢; 张渊; 苏庆泉

    2016-01-01

    In order to solve the problems of crystallization and corrosion for LiBr/H2O, LiBr-[BMIM]Cl/H2O and LiBr-[BMIM]Br/H2O were proposed as new working pairs. The influences of ionic liquids on crystallization temperatures and saturated vapor pressures of LiBr/H2O were investigated. The saturated vapor pressures, crystallization temperatures and corrosivity of LiBr-IL/H2O with a mass ratio of 2.5 were measured and compared with that of LiBr/H2O. The results showed that the saturated vapor pressures of [BMIM]Cl/H2O and [BMIM]Br/H2O were almost the same as that of LiBr/H2O with a 8%—9% lower concentration. In general operation concentration range, the crystallization temperatures of LiBr-[BMIM]Cl/H2O were about 30℃ lower than that of LiBr/H2O with the same absorption ability. Under the same corrosion conditions, the corrosion rate of carbon steel for LiBr-[BMIM]Cl/H2O was obviously smaller than that for LiBr/H2O,and the corrosion rate of copper for LiBr-[BMIM]Cl/H2O was nearly the same as that for LiBr/H2O. As an alternative working pair, LiBr-[BMIM]Cl/H2O has a great potential for absorption heat pump systems.%为了解决LiBr/H2O工质对易结晶和腐蚀性强的问题,提出了LiBr-[BMIM]Cl/H2O和LiBr-[BMIM]Br/H2O新型工质对,研究了离子液体[BMIM]Cl和[BMIM]Br对LiBr/H2O结晶温度和饱和蒸气压的影响。对质量比为2.5的LiBr-IL(ionic liquids)/H2O的饱和蒸气压、结晶温度和腐蚀性进行了测定并与LiBr/H2O的进行了比较,结果表明[BMIM]Cl/H2O和[BMIM]Br/H2O的饱和蒸气压与质量分数低8%~9%的LiBr/H2O的饱和蒸气压基本相同。在常用工作浓度范围内,LiBr-[BMIM]Cl/H2O 的结晶温度比相同吸收能力的LiBr/H2O 的低约30℃。在相同的腐蚀条件下,LiBr-[BMIM]Cl/H2O 对碳钢的腐蚀性明显小于 LiBr/H2O,对紫铜的腐蚀性与 LiBr/H2O 的基本相同。因此,采用LiBr-[BMIM]Cl/H2O作为替代工质对具有一定的应用潜力。

  15. Reduction of Diaryldiselenides by System of Cp2TiCl2/ BuiMgBr/ THF and Its Application in Synthesis of Unsymmetrical Diaryl Selenides

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Reduction of diaryldiselenides by the system of Cp2TiCl2/BuiMgBr/THF gave the nucleophilic arylselenium complex. They reacted with diaryl iodonium salts to afford unsymmetrical diaryl selenides in high yields.

  16. Preparation and characterization of poly(lithium acrylate-arcylonitrile)/LiClO4-LiNO3-LiBr solid polymer electrolytes

    Institute of Scientific and Technical Information of China (English)

    PAN Chun-yue; YUAN Yun-lan; CHEN Zhen-hua; XU Xian-hua; ZHANG Jian

    2005-01-01

    Through orthogonal experiment, a new type of LiClO4-LiNO3-LiBr eutectic salt with optimum mole ratio of n(LiClO4):n(LiNO3):n(LiBr)=1.6:3.8:1.0 was prepared. The poly(lithium acrylate-acrylonitrile)/LiClO4-LiNO3-LiBr solid polymer electrolytes were prepared with poly(lithium acrylate-acrylonitrile) and LiClO4-LiNO3-LiBr eutectic salts. The effect of LiClO4-LiNO3-LiBr eutectic salts content on the conductivity of solid polymer electrolytes was studied by alternating current impedance method, and the structures of eutectic salts and solid polymer electrolytes were characterized by differential thermal analysis, infrared spectroscopy and X-ray diffractometry. The results show that the room temperature conductivity of LiClO4-LiNO3-LiBr eutectic salts reaches 3.11×10-4 S·cm-1. The poly(lithium acrylate-acrylonitrile)/LiClO4-LiNO3-LiBr solid polymer electrolytes possess the highest room temperature conductivity at 70% LiClO4-LiNO3-LiBr eutectic salts content, and exhibit lower glass transition temperature of 75 ℃ compared with that of poly(lithium acrylate-acrylonitrile) of 105 ℃. A complex may be formed in the solid polymer electrolytes from the differential thermal analysis and infrared spectroscopy analysis. X-ray diffraction results show that the poly(lithium acrylate-acrylonitrile) can suppress the crystallization of eutectic salts in this system.

  17. Shubnikov-de Haas Oscillations in New Organic Conductors (ET)8[ Hg4Cl12(C6H5Cl)2] and (ET)8[ Hg4Cl12(C6H5Br)2

    OpenAIRE

    Lyubovskii, R.; Pesotskii, S.; Gilevski, A.; Lyubovskaya, R.

    1996-01-01

    The results of the investigations of Shubnikov-de Haas oscillations in the quasi-two-dimensional organic complexes (ET)8[ Hg4Cl12(C6H5Cl)2] , where X = CI, Br in the magnetic fields up to 40 T were reported. These results allow one to obtain some information about Fermi surface in the mentioned complexes. Shubnikov-de Haas oscillations in the compound with X = Cl correspond at least to two different cylindrical sheets of Fermi surface with the cross-section in (bc)-plane of 13% and 20% Brillo...

  18. Three-Dimensional BiOI/BiOX (X = Cl or Br Nanohybrids for Enhanced Visible-Light Photocatalytic Activity

    Directory of Open Access Journals (Sweden)

    Yazi Liu

    2017-03-01

    Full Text Available Three-dimensional flower-like BiOI/BiOX (X = Br or Cl hybrids were synthesized via a facile one-pot solvothermal approach. With systematic characterizations by X-ray diffraction (XRD, scanning electron microscopy (SEM, Transmission electron microscopy (TEM, the Brunauer-Emmett-Teller (BETspecific surface area, X-ray photoelectron spectroscopy (XPS, and the UV-Vis diffuse reflectance spectra (DRS, the BiOI/BiOCl composites showed a fluffy and porous 3-D architecture with a large specific surface area (SSA and high capability for light absorption. Among all the BiOX (X = Cl, Br, I and BiOI/BiOX (X = Cl or Br composites, BiOI/BiOCl stands out as the most efficient photocatalyst under both visible and UV light irradiations for methyl orange (MO oxidation. The reaction rate of MO degradation on BiOI/BiOCl was 2.1 times higher than that on pure BiOI under visible light. Moreover, BiOI/BiOCl exhibited enhanced water oxidation efficiency for O2 evolution which was 1.5 times higher than BiOI. The enhancement of photocatalytic activity could be attributed to the formation of a heterojunction between BiOI and BiOCl, with a nanoporous structure, a larger SSA, and a stronger light absorbance capacity especially in the visible-light region. The in situ electron paramagnetic resonance (EPR revealed that BiOI/BiOCl composites could effectively evolve superoxide radicals and hydroxyl radicals for photodegradation, and the superoxide radicals are the dominant reactive species. The superb photocatalytic activity of BiOI/BiOCl could be utilized for the degradation of various industrial dyes under natural sunlight irradiation which is of high significance for the remediation of industrial wastewater in the future.

  19. Three-Dimensional BiOI/BiOX (X = Cl or Br) Nanohybrids for Enhanced Visible-Light Photocatalytic Activity

    Science.gov (United States)

    Liu, Yazi; Xu, Jian; Wang, Liqiong; Zhang, Huayang; Xu, Ping; Duan, Xiaoguang; Sun, Hongqi; Wang, Shaobin

    2017-01-01

    Three-dimensional flower-like BiOI/BiOX (X = Br or Cl) hybrids were synthesized via a facile one-pot solvothermal approach. With systematic characterizations by X-ray diffraction (XRD), scanning electron microscopy (SEM), Transmission electron microscopy (TEM), the Brunauer-Emmett-Teller (BET)specific surface area, X-ray photoelectron spectroscopy (XPS), and the UV-Vis diffuse reflectance spectra (DRS), the BiOI/BiOCl composites showed a fluffy and porous 3-D architecture with a large specific surface area (SSA) and high capability for light absorption. Among all the BiOX (X = Cl, Br, I) and BiOI/BiOX (X = Cl or Br) composites, BiOI/BiOCl stands out as the most efficient photocatalyst under both visible and UV light irradiations for methyl orange (MO) oxidation. The reaction rate of MO degradation on BiOI/BiOCl was 2.1 times higher than that on pure BiOI under visible light. Moreover, BiOI/BiOCl exhibited enhanced water oxidation efficiency for O2 evolution which was 1.5 times higher than BiOI. The enhancement of photocatalytic activity could be attributed to the formation of a heterojunction between BiOI and BiOCl, with a nanoporous structure, a larger SSA, and a stronger light absorbance capacity especially in the visible-light region. The in situ electron paramagnetic resonance (EPR) revealed that BiOI/BiOCl composites could effectively evolve superoxide radicals and hydroxyl radicals for photodegradation, and the superoxide radicals are the dominant reactive species. The superb photocatalytic activity of BiOI/BiOCl could be utilized for the degradation of various industrial dyes under natural sunlight irradiation which is of high significance for the remediation of industrial wastewater in the future. PMID:28336897

  20. Theoretical study of the reactivity trends in the Cl-abstraction reactions of CHCl3 + CHX·−/CX$_{2}^{·−}$ (X = Cl, Br and I)

    Indian Academy of Sciences (India)

    Jun Xi Liang; Zhi Yuan Geng; Yong Cheng Wang

    2011-09-01

    To better understand how and to what extent the halosubstituted carbene radical anions effect the chlorine abstraction of CHCl3, a detailed theoretical investigation has been performed at the UMP2/6-311++G (d, p)/RECP level of theory. The model system CHCl3+CHX·−/CX$^{·−}_{2}$ (X = Cl, Br, and I) has been chosen for the present study. According to the detailed discussions of geometries and energetics of the optimized stationary points, our theoretical findings suggest that the Cl-abstraction reactions by CHX·− are energetically favourable, indicating the less massive substitution X in CHX·− the easier abstraction reaction, as compared to those by CX$^{·−}_{2}$, which are energetically unfavourable and would be endothermic.

  1. Electronic structure, elastic anisotropy, thermal conductivity and optical properties of calcium apatite Ca{sub 5}(PO{sub 4}){sub 3}X (X = F, Cl or Br)

    Energy Technology Data Exchange (ETDEWEB)

    Li, Cheng-Xiu [Kunming University of Science and Technology, Kunming 650093 (China); Institute of Multipurpose Utilization of Mineral Resources, Chinese Academy of Geological Sciences, Chengdu 610041 (China); Research Center of Multipurpose Utilization of Metal Mineral Resources of China Geological Survey, Chengdu 610041 (China); Duan, Yong-Hua, E-mail: duanyh@kmust.edu.cn [Kunming University of Science and Technology, Kunming 650093 (China); Hu, Wen-Cheng [School of Mechanical and Electrical Engineering, Nanchang University, Nanchang 330031 (China)

    2015-01-15

    Highlights: • The degree of elastic anisotropy is ordered as follows BrA > ClA > FA. • The thermal conductivity in (112{sup ¯}0) plane is smaller than in (0 0 0 1) plane. • The refractive indexes for FA, ClA and BrA are 1.17, 1.19 and 1.21, respectively. - Abstract: The density-functional theory with the generalized gradient approximation was performed to investigate the structural properties, phase stability, electronic structure, elastic properties, and optical properties of selected Ca{sub 5}(PO{sub 3}){sub 4}F (FA), Ca{sub 5}(PO{sub 3}){sub 4}Cl (ClA) and Ca{sub 5}(PO{sub 3}){sub 4}Br (BrA). Results of formation enthalpies show that FA is regarded as the most stable one in these apatites. The electronic structures including band structure, density of states and Mulliken analysis have been discussed. The predicted elastic moduli results indicate that the degree of elastic anisotropy is ordered as follows BrA > ClA > FA. By using the Clarke’s model and Cahill’s model, the thermal conductivities and the anisotropy in thermal conductivity have also been analyzed. Optic properties results indicate that the refractive indexes n for FA, ClA and BrA are 1.17, 1.19 and 1.21, respectively.

  2. Unconventional superconductivity in electron-doped layered metal nitride halides MNX (M = Ti, Zr, Hf; X = Cl, Br, I)

    Energy Technology Data Exchange (ETDEWEB)

    Kasahara, Yuichi, E-mail: ykasahara@scphys.kyoto-u.ac.jp [Department of Physics, Kyoto University, Kyoto 606-8502 (Japan); Kuroki, Kazuhiko, E-mail: kuroki@phys.sci.osaka-u.ac.jp [Department of Physics, Osaka University, Toyonaka, Osaka 560-0043 (Japan); Yamanaka, Shoji, E-mail: syamana@hiroshima-u.ac.jp [Department of Applied Chemistry, Graduate School of Engineering, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8527 (Japan); Taguchi, Yasujiro, E-mail: y-taguchi@riken.jp [RIKEN Center for Emergent Matter Science (CEMS), Wako 351-0198 (Japan)

    2015-07-15

    In this review, we present a comprehensive overview of superconductivity in electron-doped metal nitride halides MNX (M = Ti, Zr, Hf; X = Cl, Br, I) with layered crystal structure and two-dimensional electronic states. The parent compounds are band insulators with no discernible long-range ordered state. Upon doping tiny amount of electrons, superconductivity emerges with several anomalous features beyond the conventional electron–phonon mechanism, which stimulate theoretical investigations. We will discuss experimental and theoretical results reported thus far and compare the electron-doped layered nitride superconductors with other superconductors.

  3. Silicene/germanene on MgX2(X = Cl, Br, and I) for Li-ion battery applications

    KAUST Repository

    Zhu, Jiajie

    2016-03-15

    Silicene is a promising electrode material for Li-ion batteries due to its high Li capacity and low Li diffusion barrier. Germanene is expected to show a similar performance due to its analogous structural and electronic properties. However, the performance of both the materials will be determined by the substrate, since freestanding configurations are unstable. We propose Si/MgX2 and Ge/MgX2 (X = Cl, Br, and I) as suitable hybrid structures, based on first-principles calculations. We find that Li will not cluster and that the Li capacity is very high (443 and 279 mA h g-1 for silicene and germanene on MgCl2, respectively). Sandwich structures can be used to further enhance the performance. Low diffusion barriers of less than 0.3 eV are predicted for all the hybrid structures. © The Royal Society of Chemistry 2016.

  4. Decolorization of Blue CL-BR dye by AOPs using bleach wastewater as source of H2O2

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    This research was focused on the investigation of the efficacy of advanced oxidation processes (Fenton, ozonation and UV/H2O2)for decolorization of reactive azo dye (Blue CL-BR) using bleach wastewater as possible source of H2O2. All the experiments were performed on the laboratory scale set-up. Thc results showed that colour removal efficiencies by UV or bleach (H2O2) alone were not so efficient. Fenton process with bleach wastewater was found to be the most effective at process conditions such as pH of 3 and H2O2/Fe2+ratio of 24:1, resulting in 64% colour removal. Almost complete colour removal, i.e., 99% and 95% were achieved by UV/H2O2 and UV/bleach wastewater in 30 and 60 min, respectively. Ozonation proved an efficient method for decolorization of Blue CL-BR dye at alkaline pH. It was possible to achieve 98% colour removal with 30 min of ozonation at pH 9. The colour removal of dye was found to follow first order kinetics.

  5. Cl/Br ratios and chlorine isotope evidences for groundwater salinization and its impact on groundwater arsenic, fluoride and iodine enrichment in the Datong basin, China

    Energy Technology Data Exchange (ETDEWEB)

    Li, Junxia; Wang, Yanxin, E-mail: yx.wang@cug.edu.cn; Xie, Xianjun

    2016-02-15

    In order to identify the salinization processes and its impact on arsenic, fluoride and iodine enrichment in groundwater, hydrogeochemical and environmental isotope studies have been conducted on groundwater from the Datong basin, China. The total dissolved solid (TDS) concentrations in groundwater ranged from 451 to 8250 mg/L, and 41% of all samples were identified as moderately saline groundwater with TDS of 3000–10,000 mg/L. The results of groundwater Cl concentrations, Cl/Br molar ratio and Cl isotope composition suggest that three processes including water-rock interaction, surface saline soil flushing, and evapotranspiration result in the groundwater salinization in the study area. The relatively higher Cl/Br molar ratio in groundwater from multiple screening wells indicates the contribution of halite dissolution from saline soil flushed by vertical infiltration to the groundwater salinization. However, the results of groundwater Cl/Br molar ratio model indicate that the effect of saline soil flushing practice is limited to account for the observed salinity variation in groundwater. The plots of groundwater Cl vs. Cl/Br molar ratio, and Cl vs δ{sup 37}Cl perform the dominant effects of evapotranspiration on groundwater salinization. Inverse geochemical modeling results show that evapotranspiration may cause approximately 66% loss of shallow groundwater to account for the observed hydrochemical pattern. Due to the redox condition fluctuation induced by irrigation activities and evapotranspiration, groundwater salinization processes have negative effects on groundwater arsenic enrichment. For groundwater iodine and fluoride enrichment, evapotranspiration partly accounts for their elevation in slightly saline water. However, too strong evapotranspiration would restrict groundwater fluoride concentration due to the limitation of fluorite solubility. - Highlights: • Natural high arsenic, fluoride and iodine groundwater co-occur with saline water.

  6. Estudio comparativo de las moléculas isovalentes de interés atmosférico CF3Cl y CF3Br y sus correspondientes halógenos aislados Cl y Br.

    Science.gov (United States)

    Mayor, E.; Velasco, A. M.; Martín, I.; Lavín, C.

    Los estados Rydberg moleculares han suscitado en los últimos años un creciente interés entre los espectroscopistas experimentales, motivado en parte por el desarrollo de nuevas técnicas espectroscópicas capaces de investigar estos estados altamente excitados electrónicamente. Los procesos de fotoabsorción que implican estados Rydberg en los derivados halogenados del metano son de gran importancia, debido a su abundancia en la atmósfera y a sus implicaciones medioambientales. Por ello, la obtención de datos relativos a sus fuerzas de oscilador es de gran interés. En este trabajo se aborda el estudio de dichas propiedades para las moléculas isovalentes CF3Cl y CF3Br. Ambas moléculas presentan idéntica estructura electrónica para el estado fundamental por lo que se espera que sus espectros Rydberg presenten grandes similitudes, en ausencia de perturbaciones. Por ello y dada la escasez de datos relativos a fuerzas de oscilador, hemos establecido la corrección de nuestros resultados en base a las analogías esperadas en las intensidades espectrales correspondientes a transiciones análogas. Por otro lado, Novak y col. [1] han encontrado experimentalmente un marcado carácter atómico en el espectro correspondiente a estas moléculas, siendo muy similar a los de los átomos de Cl y Br. Por ello en el presente trabajo, además de establecer la comparación entre ambas moléculas hemos buscado las similitudes con sus respectivos halógenos. Los cálculos relativos a las especies moleculares se han realizado utilizando la Metodología Molécular de Orbítales de Defecto Cuántico (MQDO) [2], mientras que para el estudio de los átomos de Cl y Br se empleó la versión relativista del método (RQDO) [3].

  7. Synthesis, structure, and properties of the new mixed-valent dodecahalogenotrimetallate In4Ti3Br12 and its relation to compounds A3Ti2X9 (A = K, In; X = Cl, Br).

    Science.gov (United States)

    Schroeder, Melanie; Hartwig, Sabina; Krämer, Karl W; Decurtins, Silvio; Hillebrecht, Harald

    2012-08-06

    Black single crystals of the new dodecahalogenotrimetallate In(4)Ti(3)Br(12) were obtained by reacting InBr(3) with Ti-wire at 450 °C in a silica tube sealed under vacuum. In(4)Ti(3)Br(12) (Pearson symbol hR57, space group R3m, Z = 3, a = 7.3992(8) Å, c = 36.673(6) Å, 643 refl., 25 param., R(1)(F) = 0.025; wR(2)(F(2)) = 0.046) is a defect variant of a 12 L-perovskite. In(+) cations are 12-fold coordinated in two different ways: In1 as an anticuboctahedron and In2 as a cuboctahedron. In both cases the 5s(2) configuration results in 3 short, 6 medium, and 3 long In-Br distances which might be explained as lone pair effect or second order Jahn-Teller instability. Furthermore there are isolated linear trimers [Ti(3)Br(12)](4-) consisting of facesharing octahedra similar to [Ru(3)Cl(12)](4-). The [Ti(3)Br(12)](4-)-unit has to be described as a mixed-valent d(1)-d(2)-d(1) system. According to magnetic measurements, the Ti-atoms in In(4)Ti(3)Br(12) show strong antiferromagnetic interactions (Θ = -1216(6) K) which might be addressed as weak Ti(3+)-Ti(2+)-Ti(3+) bonds. For comparison, single crystals of K(3)Ti(2)X(9) (X = Cl, Br) were synthesized and their structures refined. The rotation of the Ti(2)X(9)(3-) dimers reduced the symmetry of the well-known Cs(3)Cr(2)Cl(9) type from P6(3)/mmc to P6(3)/m and resulted in the formation of merohedral twins. According to the unit cell volumes In(+) is smaller than K(+) in all cases.

  8. Simultaneously promoting charge separation and photoabsorption of BiOX (X = Cl, Br) for efficient visible-light photocatalysis and photosensitization by compositing low-cost biochar

    Science.gov (United States)

    Li, Min; Huang, Hongwei; Yu, Shixin; Tian, Na; Dong, Fan; Du, Xin; Zhang, Yihe

    2016-11-01

    Exploration of novel and efficient composite photocatalysts is of great significance for advancing the practical application of photocatalysis. BiOX (X = Cl, Br) is a kind of promising photocatalysts, but the charge separation efficiency and photoabsorption need to be ameliorated. In this work, we first employ a low-cost and easily accessable carbon material biochar to modify BiOX (X = Cl, Br) and develop biochar/BiOX (X = Cl, Br) composite photocatalysts via a facile in-situ deposition method. The as-prepared composites are detailedly characterized by SEM, SEM-mapping, TEM, XRD and XPS, and DRS result demonstrates that the visible-light absorption of BiOX (X = Cl, Br) catalysts can be exceedingly enhanced by biochar. The biochar/BiOX (X = Cl, Br) composites are found to unfold remarkably enhanced visible-light-driven photocatalytic activity toward degradation of MO and photocurrent generation. The strengthened photocatalytic performance mainly stems from the profoundly improved charge separation and delivery efficiency, as evidenced by the electrochemical impedance spectra (EIS), photoluminescence (PL), and time-resolved PL decay spectra. Additionally, the biochar exerts importance in enhancing the two different types of photochemical reactions of BiOBr and BiOCl, in which the photocatalytic mechanisms are found to be photocatalysis and photosensitization process, respectively. The present work may open up a new avenue for framing economic and efficient photocatalytic materials and new composite materials for photoelectric application.

  9. Photoelectrochemical Properties of AgX(Cl, Br)-TiO2 Heterojunction Nanocomposites%AgX(Cl,Br)-TiO2复合材料光电化学研究

    Institute of Scientific and Technical Information of China (English)

    张亚萍; 张安玉; 于濂清; 董开拓; 李焰; 郝兰众

    2016-01-01

    Sunlight-driven photoelectrochemical water splitting into hydrogen and oxygen presents a great way to develop green solar energy. Titanium dioxide is believed to be one of the most stable photoanode materials. Here, ordered TiO2 nanotube arrays were prepared by anodic oxidation method. Then AgCl or AgBr were successfully de-posited on TiO2 nanotube arrays by dipping method. The morphology and crystal structures of AgX-TiO2 heterojunc-tions were tested by X-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM). The results showed that AgCl was deposited with 50 nm thickness and 1μm length structure, while AgBr can be evenly dis-persed on surface of TiO2 nanotube arrays. AgX amount increased with extending impregnation recycling time, and formed different surface morphology of nanotube arrays. Electrochemical test indicated that suitable amount of AgBr in the TiO2nanotube arrays improved the photoelectrochemical properties, an optimum photoconversion efficiency obtained at 2.67%. Excess deposited AgX will lead to incompletely utilizing sunlight due to blocked nanotube arrays, and result in lower photoconversion efficiency.%以阳极氧化法制备的高度有序TiO2纳米管阵列作为基底,用沉积法在TiO2纳米管上复合AgCl和AgBr纳米颗粒形成AgX-TiO2异质结.采用XRD、FESEM等分析结果表征,结果表明:AgCl以厚度为50 nm、长度为1μm的片状结构堆叠分布,AgBr的沉积过程较温和,沉积速度相对更慢,均匀分散在TiO2纳米管表面;随着沉积次数增加,纳米管阵列表面形貌发生改变.光电化学研究表明:样品经过复合AgBr后,可以有效提高TiO2纳米管阵列的光电转化效率,当AgBr沉积1次时,其光电转化效率达到2.67%,而复合的AgCl对于TiO2纳米管阵列的光电效率改善效果欠佳.

  10. Electrochemical and Spectroscopic Behaviors of 1-(o-, m-, p- Cl, or Br) Substituted Phenyl-3, 5-diphenylformazans in Dimethyl Sulfoxide.

    Science.gov (United States)

    Tezcan, Habibe; Ekmekci, Güler

    2010-03-01

    1-(o-, m-, p-Cl, -Br) substituted phenyl-3, 5-diphenylformazans were synthesized. Their structures were elucidated and spectral behaviours were investigated by elemental analysis, FT-IR, UV-vis spectral data. The electrochemical properties such as number of electrons transferred (n), diffusion coefficient (D) and heterogeneous rate constant (ks) were determined and possible mechanisms were proposed using platinum and ultramicro platinum electrodes, cyclic voltammetry, linear sweep voltammetry and chronoamperometry. The oxidations were carried out at different electrochemical steps that were dependent upon the structure of formazans. The relation between their absorption properties with electrochemical properties was investigated. A suitable correlation was obtained between the absorption λmax with electrochemical properties, and between the oxidation peak potentials Eox1 with ks values of formazans.

  11. A High Resolution Phoswich Detector: LaBr3(Ce) Coupled With LaCl3(Ce)

    Science.gov (United States)

    Carmona-Gallardo, M.; Borge, M. J. G.; Briz, J. A.; Gugliermina, V.; Perea, A.; Tengblad, O.; Turrión, M.

    2010-04-01

    An innovative solution for the forward end-cap CALIFA calorimeter of R3B is under investigation consisting of two scintillation crystals, LaBr3 and LaCl3, stacked together in a phoswich configuration with one readout only. This dispositive should be capable of a good determination of the energy of protons and gamma radiation. This composite detector allows to deduce the initial energy of charged particles by ΔE1+ΔE2 identification. For gammas, the simulations show that there is a high probability that the first interaction occurs inside the scintillator at few centimeters, with a second layer, the rest of the energy is absorbed, or it can be used as veto event in case of no deposition in the first layer. One such a detector has been tested at the Centro de MicroAnálisis de Materiales (CMAM) in Madrid. Good resolution and time signal separation have been achieved.

  12. Chlorine isotope and Cl-Br fractionation in fluids of Poás volcano (Costa Rica): Insight into an active volcanic-hydrothermal system

    Science.gov (United States)

    Rodríguez, Alejandro; Eggenkamp, H. G. M.; Martínez-Cruz, María; van Bergen, Manfred J.

    2016-10-01

    Halogen-rich volcanic fluids issued at the surface carry information on properties and processes operating in shallow hydrothermal systems. This paper reports a long-term record of Cl-Br concentrations and δ37Cl signatures of lake water and fumaroles from the active crater of Poás volcano (Costa Rica), where surface expressions of magmatic-hydrothermal activity have shown substantial periodic changes over the last decades. Both the hyperacid water of its crater lake (Laguna Caliente) and subaerial fumaroles show significant temporal variability in Cl-Br concentrations, Br/Cl ratios and δ37Cl, reflecting variations in the mode and magnitude of volatile transfer. The δ37Cl signatures of the lake, covering the period 1985-2012, show fluctuations between + 0.02 ± 0.06‰ and + 1.15 ± 0.09‰. Condensate samples from adjacent fumaroles on the southern shore, collected during the interval (2010-2012) with strong changes in gas temperature (107-763°C), display a much larger range from - 0.43 ± 0.09‰ to + 14.09 ± 0.08‰. Most of the variations in Cl isotope, Br/Cl and concentration signals can be attributed to interaction between magma-derived gas and liquid water in the volcanic-hydrothermal system below the crater. The δ37Cl were lowest and closest to magmatic values in (1) fumarolic gas that experienced little or no interaction with subsurface water and followed a relatively dry pathway, and (2) water that captured the bulk of magmatic halogen output so that no phase separation could induce fractionation. In contrast, elevated δ37Cl can be explained by partial scavenging and fractionation during subsurface gas-liquid interaction. Hence, strong Cl isotope fractionation leading to very high δ37Cl in Poás' fumaroles indicates that they followed a wet pathway. Highest δ37Cl values in the lake water were found mostly in periods when it received a significant input from subaqueous fumaroles or when high temperatures and low pH caused HCl evaporation. It is

  13. Vibrational energy relaxation of liquid aryl-halides X-C6H5 (X = F, Cl, Br, I).

    Science.gov (United States)

    Pein, Brandt C; Seong, Nak-Hyun; Dlott, Dana D

    2010-10-07

    Anti-Stokes Raman spectroscopy was used to probe vibrational energy dynamics in liquid ambient-temperature aryl-halides, X-Ph (X = F, Cl, Br, I; -Ph = C(6)H(5)), following IR excitation of a 3068 cm(-1) CH-stretching transition. Five ring vibrations and two substituent-dependent vibrations were monitored in each aryl-halide. Overall, the vibrational relaxation (VR) lifetimes in aryl-halides were shorter than those in normal benzene (H-Ph). The aryl-halide CH-stretch lifetimes increased in the order F, Cl, Br, I, ranging from 2.5 to 3.4 ps, compared with 6.2 ps in H-Ph. The aryl-halide energy transfer processes were similar overall with four exceptions. Three of the four exceptions could be explained as a result of faster VR of midrange vibrations (1000-1600 cm(-1)) in the heavier aryl-halides. The fourth appeared to result from a coincidental resonance in chlorobenzene that does not occur in the other aryl-halides. Among the aryl-halides, the decay of CH-stretching excitations (∼3070 cm(-1)) was slower in the heavier species, but the decay of midrange vibrations was faster in the heavier species. This seeming contradiction could be explained if VR depended primarily on the density of states (DOS) of the lower tiers of vibrational excitations. The DOS for the first few (1-4) tiers is similar for all aryl-halides in the CH-stretch region, but DOS increases with increasing halide mass in the midrange region.

  14. A simple model for calculating the bulk modulus of the mixed ionic crystal: NH4Cl1−xBr

    Indian Academy of Sciences (India)

    Vassiliki Katsika-Tsigourakou

    2011-10-01

    The ammonium halides are an interesting systems because of their polymorphism and the possible internal rotation of the ammonium ion. The static properties of the mixed ionic crystal NH4Cl1−Br have been recently investigated, using the three-body potential model (TDPM) by applying Vegard’s law. Here, by using a simple theoretical model, we estimate the bulk modulus of the alloys NH4Cl1−Br, in terms of the bulk modulus of the end members alone. The calculated values are comparable to those deduced from the three-body potential model (TDPM) by applying Vegard’s law.

  15. Thermal expansion and magnetostriction measurements of the mixed systems Cs{sub 2}CuCl{sub 4-x}Br{sub x} (0 ≤ x ≤ 4)

    Energy Technology Data Exchange (ETDEWEB)

    Thallapaka, Satya Krishna; Tutsch, Ulrich; Postulka, Lars; Wolf, Bernd; Lang, Michael; Well, Natalia van; Ritter, Franz; Krellner, Cornelius [Frankfurt Univ., Frankfurt am Main (Germany). Physics Inst., SFB/TR 49

    2015-07-01

    The mixed systems Cs{sub 2}CuCl{sub 4-x}Br{sub x} (0 ≤ x ≤ 4), including the two well-known end members Cs{sub 2}CuCl{sub 4} and Cs{sub 2}CuBr{sub 4}, are classified as quasi-two-dimensional quantum antiferromagnets with different degrees of magnetic frustration. Due to a site-selective substitution of the halide atoms two distinct critical concentrations (x = 1 and x = 2) had been identified. Especially the Cs{sub 2}CuCl{sub 2}Br{sub 2} compound exhibits the potential to be the system with the highest degree of frustration within this series. We present low-temperature thermal expansion measurements down to 40 mK and magnetostriction experiments up to 14 T on the Cs{sub 2}CuCl{sub 2}Br{sub 2} compound. While specific heat measurements reveal indications for magnetic order around 90 mK, no clear signatures were found in thermal expansion studies along the b axis. Here an in-T linear contribution was observed indicating a 1D character of the magnetic excitations. For fields above 5 T one finds a clear deviation from this linearity. These results are discussed with specific heat data and also compared with the thermodynamic properties of the pure Cs{sub 2}CuCl{sub 4} compound.

  16. Ultrasound-promoted regio and chemoselective synthesis of pyridazinones and phthalazinones catalyzed by ionic liquid [bmim]Br/AlCl3.

    Science.gov (United States)

    Zare, Leila; Mahmoodi, Nosrat Ollah; Yahyazadeh, Asieh; Nikpassand, Mohammad

    2012-07-01

    The first ultrasound-promoted multicomponent synthesis of pyridazinones and phthalazinones from arenes, cyclic anhydrides and ArNHNH(2) in the presence of an efficient recyclable catalyst, [bmim]Br/AlCl(3), in high yield and short reaction time is reported.

  17. Antiferroelectric instability in the kagome francisites Cu3Bi (SeO3)2O2X (X =Cl ,Br )

    Science.gov (United States)

    Prishchenko, Danil A.; Tsirlin, Alexander A.; Tsurkan, Vladimir; Loidl, Alois; Jesche, Anton; Mazurenko, Vladimir G.

    2017-02-01

    Density-functional calculations of lattice dynamics and high-resolution synchrotron powder diffraction uncover antiferroelectric distortion in the kagome francisite Cu3Bi (SeO3)2O2Cl below 115 K. Its Br-containing analog is stable in the room-temperature crystal structure down to at least 10 K, although the Br compound is on the verge of a similar antiferroelectric instability and reveals local displacements of Cu and Br atoms. The I-containing compound is stable in its room-temperature structure according to density-functional calculations. We show that the distortion involves cooperative displacements of Cu and Cl atoms, and originates from the optimization of interatomic distances for weakly bonded halogen atoms. The distortion introduces a tangible deformation of the kagome spin lattice and may be responsible for the reduced net magnetization of the Cl compound compared to the Br one. The polar structure of Cu3Bi (SeO3)2O2Cl is only slightly higher in energy than the nonpolar antiferroelectric structure, but no convincing evidence of its formation could be obtained.

  18. Heterogeneous photocatalysts BiOX/NaBiO3 (X = Cl, Br, I): Photo-generated charge carriers transfer property and enhanced photocatalytic activity

    Science.gov (United States)

    Ji, Lei; Wang, Haoren; Yu, Ruimin

    2016-10-01

    BiOX/NaBiO3 (X = Cl, Br, I) heterostructures were synthesized by a simple chemical etching method using haloid acid as etching agents to react with NaBiO3. Several characterization tools including X-ray powder diffraction (XRD), scanning electron microscope (SEM) and UV-vis diffuse reflectance spectra (UV-vis DRS) were employed for structural and composition analyses of the samples. The as-prepared heterogeneous samples exhibited more efficient photocatalytic activities than pure NaBiO3 and BiOX (X = Cl, Br, I) for the degradation of Rhodamine B (RhB) under visible light (or UV light) irradiation, which could be attributed to the formation of the p-n junction between p-BiOX (X = Cl, Br, I) and n-NaBiO3, which effectively suppresses the recombination of photo-generated electron-hole pairs. Terephthalic acid photoluminescence (TA-PL) probing test and trapping agents experiments demonstrated that radOH (or h+) was the dominant reactive species depend on the different band gap structure of the p-n heterojunctions. Possible transfer processes of photo-generated charge carriers were proposed based on the band structures of BiOX/NaBiO3 (X = Cl, Br, I) and the experimental results.

  19. Relativistic and correlation effects on molecular properties .1. The dihalogens F-2, Cl-2, Br-2, I-2, and At-2

    NARCIS (Netherlands)

    Visscher, L; Dyall, K.G.

    1996-01-01

    A benchmark study of a number of relativistic correlation methods is presented. Bond lengths, harmonic frequencies, and dissociation energies of the molecules F-2, Cl-2, Br-2, I-2, and At-2 are calculated at various levels of theory, using both the Schrodinger and the Dirac-Coulomb-(Gaunt) Hamiltoni

  20. Crystallographic Investigations into Properties of Acentric Hybrid Perovskite Single Crystals NH(CH3)3SnX3(X = Cl, Br)

    KAUST Repository

    Dang, Yangyang

    2016-10-11

    The hybrid perovskites with special optoelectronic properties have attracted more attention to the scientific and industrial applications. However, because of the toxicity and instability of lead complexes, there is interest in finding a nontoxic substitute for the lead in the halides perovskites and solving the ambiguous crystal structures and phase transition of NH(CH3)3SnX3 (X = Cl, Br). Here, we report the bulk crystal growths and different crystal morphologies of orthorhombic hybrid perovskites NH(CH3)3SnX3 (X = Cl, Br) in an ambient atmosphere by bottom-seeded solution growth (BSSG) method. More importantly, detailed structural determination and refinements, phase transition, band gap, band structure calculations, nonlinear optical (NLO) properties, XPS, thermal properties, and stability of NH(CH3)3SnX3 (X = Cl, Br) single crystals are demonstrated. NH(CH3)3SnCl3 single crystal undergoes reversible structural transformation from orthorhombic space group Cmc21 (no. 36) to monoclinic space group Cc (no. 9) and NH(CH3)3SnBr3 belongs to the orthorhombic space group Pna21 (no. 33) by DSC, single-crystal X-ray diffraction and temperature-dependent SHG measurements, which clarify the former results. These results should pave the way for further studies of these materials in optoelectronics.

  1. Coupled evolution of BrOx-ClOx-HOx-NOx chemistry during bromine-catalyzed ozone depletion events in the arctic boundary layer

    Science.gov (United States)

    Evans, M. J.; Jacob, D. J.; Atlas, E.; Cantrell, C. A.; Eisele, F.; Flocke, F.; Fried, A.; Mauldin, R. L.; Ridley, B. A.; Wert, B.; Talbot, R.; Blake, D.; Heikes, B.; Snow, J.; Walega, J.; Weinheimer, A. J.; Dibb, J.

    2003-02-01

    Extensive chemical characterization of ozone (O3) depletion events in the Arctic boundary layer during the TOPSE aircraft mission in March-May 2000 enables analysis of the coupled chemical evolution of bromine (BrOx), chlorine (ClOx), hydrogen oxide (HOx) and nitrogen oxide (NOx) radicals during these events. We project the TOPSE observations onto an O3 chemical coordinate to construct a chronology of radical chemistry during O3 depletion events, and we compare this chronology to results from a photochemical model simulation. Comparison of observed trends in ethyne (oxidized by Br) and ethane (oxidized by Cl) indicates that ClOx chemistry is only active during the early stage of O3 depletion (O3 > 10 ppbv). We attribute this result to the suppression of BrCl regeneration as O3 decreases. Formaldehyde and peroxy radical concentrations decline by factors of 4 and 2 respectively during O3 depletion and we explain both trends on the basis of the reaction of CH2O with Br. Observed NOx concentrations decline abruptly in the early stages of O3 depletion and recover as O3 drops below 10 ppbv. We attribute the initial decline to BrNO3 hydrolysis in aerosol, and the subsequent recovery to suppression of BrNO3 formation as O3 drops. Under halogen-free conditions we find that HNO4 heterogeneous chemistry could provide a major NOx sink not included in standard models. Halogen radical chemistry in the model can produce under realistic conditions an oscillatory system with a period of 3 days, which we believe is the fastest oscillation ever reported for a chemical system in the atmosphere.

  2. Charge transfer transitions in the excitation spectra of PrX{sub 3}:Ce{sup 3+} (X=Cl, Br) scintillators

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, A.M. [GE Global Research, 1 Research Circle, K1 4A24, Niskayuna, NY 12309 (United States)], E-mail: srivastava@crd.ge.com

    2009-01-15

    The Cl{sup -}{yields}Pr{sup 3+} charge transfer transition is identified to occur in the excitation spectrum of PrCl{sub 3}:Ce{sup 3+} at 211 nm (47,393 cm{sup -1}). A model based on the dissociation of the charge transfer state is proposed to explain the presence of the ligand-to-Pr{sup 3+} charge transfer transition band in the excitation spectrum of PrX{sub 3}:Ce{sup 3+} (X=Cl, Br) when the Ce{sup 3+} emission is monitored00.

  3. Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl{sub 3}, CrBr{sub 3}, and CrI{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Wang, H; Schwingenschloegl, U [PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Eyert, V, E-mail: udo.schwingenschlogl@kaust.edu.sa [Centre for Electronic Correlations and Magnetism, University of Augsburg, D-86135 Augsburg (Germany)

    2011-03-23

    We present results from an electronic structure investigation of the chromium halides CrCl{sub 3}, CrBr{sub 3}, and CrI{sub 3}, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr{sub 3} as well as CrI{sub 3}. The antiferromagnetic state of CrCl{sub 3} can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl{sub 3}.

  4. Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3

    KAUST Repository

    Wang, Hao

    2011-03-01

    We present results from an electronic structure investigation of the chromium halides CrCl3, CrBr3, and CrI3, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr3 as well as CrI3. The antiferromagnetic state of CrCl3 can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl3. © 2011 IOP Publishing Ltd.

  5. An evaporated seawater origin for the ore-forming brines in unconformity-related uranium deposits (Athabasca Basin, Canada): Cl/Br and δ 37Cl analysis of fluid inclusions

    Science.gov (United States)

    Richard, Antonin; Banks, David A.; Mercadier, Julien; Boiron, Marie-Christine; Cuney, Michel; Cathelineau, Michel

    2011-05-01

    Analyses of halogen concentration and stable chlorine isotope composition of fluid inclusions from hydrothermal quartz and carbonate veins spatially and temporally associated with giant unconformity-related uranium deposits from the Paleoproterozoic Athabasca Basin (Canada) were performed in order to determine the origin of chloride in the ore-forming brines. Microthermometric analyses show that samples contain variable amounts of a NaCl-rich brine (Cl concentration between 120,000 and 180,000 ppm) and a CaCl 2-rich brine (Cl concentration between 160,000 and 220,000 ppm). Molar Cl/Br ratios of fluid inclusion leachates range from ˜100 to ˜900, with most values between 150 and 350. Cl/Br ratios below 650 (seawater value) indicate that the high salinities were acquired by evaporation of seawater. Most δ 37Cl values are between -0.6‰ and 0‰ (seawater value) which is also compatible with a common evaporated seawater origin for both NaCl- and CaCl 2-rich brines. Slight discrepancies between the Cl concentration, Cl/Br, δ 37Cl data and seawater evaporation trends, indicate that the evaporated seawater underwent secondary minor modification of its composition by: (i) mixing with a minor amount of halite-dissolution brine or re-equilibration with halite during burial; (ii) dilution in a maximum of 30% of connate and/or formation waters during its migration towards the base of the Athabasca sandstones; (iii) leaching of chloride from biotites within basement rocks and (iv) water loss by hydration reactions in alteration haloes linked to uranium deposition. The chloride in uranium ore-forming brines of the Athabasca Basin has an unambiguous dominantly marine origin and has required large-scale seawater evaporation and evaporite deposition. Although the direct evidence for evaporative environments in the Athabasca Basin are lacking due to the erosion of ˜80% of the sedimentary pile, Cl/Br ratios and δ 37Cl values of brines have behaved conservatively at the basin

  6. Cesium chromium halides Cs{sub 3}CrCl{sub 6}, Cs{sub 3}Cr{sub 2}Cl{sub 9}, and Cs{sub 3}CrBr{sub 6} - preparation, properties, crystal structure; Caesiumchromhalogenide Cs{sub 3}CrCl{sub 6}, Cs{sub 3}Cr{sub 2}Cl{sub 9} und Cs{sub 3}CrBr{sub 6} - Darstellung, Eigenschaften, Kristallstruktur

    Energy Technology Data Exchange (ETDEWEB)

    Sassmannshausen, M.; Lutz, H.D. [Siegen Univ. (Gesamthochschule) (Germany). Anorganische Chemie

    2001-05-01

    The crystal structures of Cs{sub 3}CrCl{sub 6} and Cs{sub 3}Cr{sub 2}Cl{sub 9} were determined and redetermined by X-ray single-crystal studies space group Pnnm, Z = 6, a = 1115.6(2) pm, b = 2291.3(5) pm, c = 743.8(1) pm, R{sub f} = 7.73%, 1025 unique reflections with I > 2{sigma}(I) (Cs{sub 3}CrCl{sub 6}); P6{sub 3}/mmc, Z = 2, a = 721.7(2) pm und c = 1791.0(1) pm; R{sub f} = 2.06%, 395 unique reflections with I > 2.5{sigma}(I) (Cs{sub 3}Cr{sub 2}Cl{sub 9}). The structure of Cs{sub 3}CrCl{sub 6} consists of two different isolated CrCl{sub 6} octahedra and five crystallographic different Cs{sup +} ions. The CrCl{sub 6} octahedra form ropes in the direction [001]. Because of orientational disordering of the Cr(1)Cl{sub 6} octahedra and the an only half-occupation of some cesium and chlorine sites Cs{sub 3}CrCl{sub 6} is strongly disordered in direction of the (020) plane. The ionic conductivity of Cs{sub 3}CrCl{sub 6}, which was expected owing to the great disorder, however, is with 7.3 x 10{sup -5} {omega}{sup -1} cm{sup -1} at 740 K relatively small. The compound Cs{sub 3}CrBr{sub 6}, which was firstly prepared by quenching stoichiometric amounts of CsBr and CrBr{sub 3} from 833 K, is metastable at ambient temperature. It is probably isostructural to Cs{sub 3}CrCl{sub 6} as shown by X-ray powder photographs. (orig.)

  7. Thermodynamic investigations of the quasi-2d triangular Heisenberg antiferromagnet Cs{sub 2}CuCl{sub 2}Br{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Tutsch, Ulrich; Postulka, Lars; Wolf, Bernd; Lang, Michael; Well, Natalija van; Ritter, Franz; Krellner, Cornelius; Assmus, Wolf [Physikalisches Institut, Goethe-University Frankfurt (Germany)

    2015-07-01

    The system Cs{sub 2}CuCl{sub 4-x}Br{sub x} (0 ≤ x ≤ 4) is a quasi-two-dimensional Heisenberg antiferromagnet with a triangular in-plane arrangement of the spin-spin couplings. The ratio J{sup '}/J of the corresponding coupling constants determines the degree of frustration in the system and has been found to be 0.34 (x = 0) and 0.74 (x = 4) for the border compounds. One may ask whether for some intermediate Br concentration an even higher degree of frustration can be reached. Indeed, some indications have been reported by Ono et al. Here, we present specific heat C and susceptibility χ measurements below 1 K in magnetic fields B up to 13.5 T for the intermediate compound Cs{sub 2}CuCl{sub 2}Br{sub 2}, which, due to site-selective substitution, shows a well-ordered halide sublattice. Indications for an antiferromagnetic transition are observed around 90 mK for B = 0. A small field of B = 0.14 T is sufficient to fully suppress this anomaly. Taking into account the high saturation field of about 20 T, extrapolated from χ(T = const, B) scans at low temperatures, this small ordered region in the B-T plane clearly indicates a high degree of frustration in Cs{sub 2}CuCl{sub 2}Br{sub 2}.

  8. Effects of TEMPO/NaBr/NaClO-oxidation of Nanocrystalline Cellulose on Its Properties%TEMPO/NaBr/NaClO氧化对纳米微晶纤维素性能的影响

    Institute of Scientific and Technical Information of China (English)

    姚文润; 徐清华; 靳丽强; 程正亮; 高扬

    2015-01-01

    Nanocrystalline cellulose ( NCC ) prepared by the acid-extraction of bleached hardwood kraft pulp ( BHKP ) , was oxidized by using TEMPO/NaBr/NaClO at pH 10 to prepare TEMPO-oxidized NCC ( TONCC) . The properties of NCC before and after oxidation were characterized by conductimetric titration, X-ray diffraction (XRD), and atomic force microscopy (AFM). The resulting product was then applied in the deinked pulp, and its improvement in pulp strength was evaluated. It was found that TONCC maintained the crystalline form of cellulose I, and showed better dispersibility, smaller dimension and higher level of carboxyl content compared with NCC. With the addition of NCC and TONCC to the deinked pulp respectively, the tearing and tensile indexes increased while they were compared with that of the control. When the addition of NCC and TONCC was 0. 6%, the tensile indexes were increased by 8. 7% and 14. 2%, respectively. When NCC and TONCC samples were applied together with cationic polyacrylamide (CPAM), tensile indexes of the deinked pulp were increased by 19. 6% and 27. 7%, respectively, in comparison with that of the control.%利用TEMPO/NaBr/NaClO体系对硫酸水解漂白硫酸盐浆制备的纳米微晶纤维素( NCC)进行改性制备氧化NCC ( TONCC)。采用电导滴定、X射线衍射( XRD)及原子力显微镜( AFM)对改性前后纳米微晶纤维素的表面性能及形貌进行表征,并将其作为造纸增强剂应用于废新闻纸脱墨浆,研究其对浆料强度性能的改善作用。结果表明,TONCC表面引入大量的羧基(0.806 mmol/g),而NCC表面羧基含量仅为0.02 mmol/g,外观由半透明变为透明。 TONCC保持了纤维素I的晶型结构,分散性能得到改善,宽度略有减小。将改性前后的纳米微晶纤维素加入到废新闻纸脱墨浆中,与对照样相比,当NCC和TONCC用量为0.6%时,浆料的抗张指数分别提高了8.7%和14.2%;NCC和TONCC用量为0.8%时,撕裂指数提高了约12%。将NCC和TONCC与CPAM

  9. 2-Chlorovinyl tellurium dihalides, (p-tol)Te[C(H)=C(Cl)Ph]X{sub 2} for X = Cl, Br and I: variable coordination environments, supramolecular structures and docking studies in cathepsin B

    Energy Technology Data Exchange (ETDEWEB)

    Caracelli, Ignez, E-mail: ignez@ufscar.b [Universidade Federal de Sao Carlos (UFSCar), SP (Brazil). Dept. de Fisica; Zukerman-Schpector, Julio; Maganhi, Stella H., E-mail: julio@power.ufscar.b [Universidade Federal de Sao Carlos (UFSCar), SP (Brazil). Dept. de Quimica. Lab. de Cristalografia, Estereodinamica e Modelagem Molecular; Stefani, Helio A. [Universidade de Sao Paulo (USP), SP (Brazil). Faculdade de Ciencias Farmaceuticas. Dept. de Farmacia; Guadagnin, Rafael [Universidade Federal de Sao Paulo (Unifesp/EPM), Sao Paulo, SP (Brazil). Dept. de Quimica; Tiekink, Edward R.T., E-mail: edward.tiekink@gmail.co [University of Malaya, Kuala Lumpur (Malaysia). Dept. of Chemistry

    2010-07-01

    Crystallography shows that the Te atom in each of (p-tol)Te[C(H)=C(Cl)Ph]X{sub 2}, for X = Cl (1), Br (2) and I (3), is within a distorted {Psi}-pentagonal bipyramidal geometry. An E configuration for the vinyl group in (1) precludes the formation of an intramolecular Te...Cl interaction so that an intramolecular Te{pi} interaction is found instead. The coordination environment features a linear Cl-Te-Cl arrangement with the pentagonal plane defined by the two C atoms of the organic substituents, an intermolecular TeCl contact, a Te{pi} interaction and a stereochemically active lone pair of electrons. In the X = Br (2) and I (3) structures, similar coordination geometries are found but the Te{pi} contact is replaced by an intramolecular TeCl contact owing to the adoption of a Z configuration about the vinyl bond. The differences in structure are readily explained in terms of electronic effects. Docking studies of cathepsin B with (1')-(3'), i.e. 1-3 less one Te-bound halide, show efficient binding through the agency of covalent Te-S{sub Cys29} bonds with stabilization afforded by a combination of N-H{pi}, C-H{pi} and Cl{sub vinyl} H interactions. These results comparable favorably with known inhibitors of cathepsin B suggesting the title compounds have potential biological activity. (author)

  10. Investigation on the mechanism and applications of the reaction Cl2+2HBr=2HCl+Br2

    Institute of Scientific and Technical Information of China (English)

    肖鹤鸣; 王遵尧; 肖继军; 陈兆旭

    2001-01-01

    The mechanism of reaction CI2+2HBr=2HCI+Br2 has been carefully investigated with density functional theory (DFT) at B3LYP/6-311G** level. A series of three-centred and four-centred transition states have been obtained. The activation energy (138.96 and 147.24 kJ/mol, respectively) of two bimolecular elementary reactions CI2+HBr→HCI+BrCI and BrCI+HBr→HCI+Br2 is smaller than the dissociation energy of CI2, HBr and BrCI, indicating that it is favorable for the title reaction occurring in the bimolecular form. The reaction has been applied to the chemical engineering process of recycling Br2 from HBr. Gaseous CI2 directly reacts with HBr gas, which produces gaseous mixtures containing Br2, and liquid Br2 and HCI are obtained by cooling the mixtures and further separated by absorption with CCI4. The recovery percentage of Br2 is more than 96%, and the CI2 remaining in liquid Br2 is less than 3.0%. The paper provides a good example of solving the difficult problem in chemical engineering with basic theory.

  11. Vapor-Phase Epitaxial Growth of Aligned Nanowire Networks of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, I).

    Science.gov (United States)

    Chen, Jie; Fu, Yongping; Samad, Leith; Dang, Lianna; Zhao, Yuzhou; Shen, Shaohua; Guo, Liejin; Jin, Song

    2017-01-11

    With the intense interest in inorganic cesium lead halide perovskites and their nanostructures for optoelectronic applications, high-quality crystalline nanomaterials with controllable morphologies and growth directions are desirable. Here, we report a vapor-phase epitaxial growth of horizontal single-crystal CsPbX3 (X = Cl, Br, I) nanowires (NWs) and microwires (MWs) with controlled crystallographic orientations on the (001) plane of phlogopite and muscovite mica. Moreover, single NWs, Y-shaped branches, interconnected NW or MW networks with 6-fold symmetry, and, eventually, highly dense epitaxial network of CsPbBr3 with nearly continuous coverage were controllably obtained by varying the growth time. Detailed structural study revealed that the CsPbBr3 wires grow along the [001] directions and have the (100) facets exposed. The incommensurate heteroepitaxial lattice match between the CsPbBr3 and mica crystal structures and the growth mechanism of these horizontal wires due to asymmetric lattice mismatch were proposed. Furthermore, the photoluminescence waveguiding and good performance from the photodetector device fabricated with these CsPbBr3 networks demonstrated that these well-connected CsPbBr3 NWs could serve as straightforward platforms for fundamental studies and optoelectronic applications.

  12. Influence of Halogen Variation on Structure and Interactions in Vinyl Halide (H_2C=CHX)\\cdotsCO_2 (x = F, Cl, Br) Complexes

    Science.gov (United States)

    Anderton, Ashley M.; Christenholz, Cori L.; Dorris, Rachel E.; Peebles, Rebecca A.; Peebles, Sean A.

    2016-06-01

    Chirped-pulse and resonant cavity Fourier-transform microwave spectroscopy have been used to investigate dimers of CO_2 with vinyl fluoride (VF), vinyl chloride (VCl) and vinyl bromide (VBr). For all three complexes, CO_2 is aligned adjacent to the X-C-H end (X = F, Cl, Br) of the ethylene subunit, with C-X\\cdotsC and C-H\\cdotsO contacts. For VF\\cdotsCO_2, a second isomer is also observed, with CO_2 roughly parallel to the H-C=C-F side of VF; however, there is no spectroscopic indication that similar structures are present for VCl\\cdotsCO_2 or VBr\\cdotsCO_2. For vinyl fluoride\\cdotsCO_2, a full structural analysis has previously been published, while for the Cl- and Br-containing species, insufficient data are presently available for complete structure determinations. However, structural information from ab initio calculations, 35Cl/37Cl and 79B/81Br isotopic substitution, and analysis of chlorine and bromine nuclear quadrupole coupling constants will be presented. In addition, for this series of dimers containing C-H\\cdotsO contacts, further insight into the nature of the weak interactions may be obtained from Quantum Theory of Atoms in Molecules (QTAIM) and other ab initio} analyses that are presently in progress. C. L. Christenholz, R. E. Dorris, R. A. Peebles, S. A. Peebles, J. Phys. Chem. A, 118, (2014), 8765-8772.

  13. The role of reduction extent of graphene oxide in the photocatalytic performance of Ag/AgX (X = Cl, Br)/rGO composites and the pseudo-second-order kinetics reaction nature of the Ag/AgBr system.

    Science.gov (United States)

    Gao, Weiyin; Ran, Chenxin; Wang, Minqiang; Li, Le; Sun, Zhongwang; Yao, Xi

    2016-07-21

    Although reduced graphene oxide (rGO)-based photocatalyst composites have been intensively developed during the past few years, the influence of reduction extent of rGO on the photocatalytic performance of the rGO-based composite has virtually not been investigated due to some technical limitations, such as the poor water dispersibility of rGO and low reduction selectivity of the hydrothermal method, which make it difficult to control the reduction extent of rGO in these composites. Herein, we used a facile room-temperature method to synthesize Ag/AgX (X = Cl, Br)/rGO photocatalyst composites as a model to study the effect of reduction extent of rGO on the photocatalytic performance of the photocatalyst. It was found that the photocatalytic activities of both Ag/AgCl/PrGO and Ag/AgBr/PrGO systems had an optimized threshold of the reduction extent of photoreduced GO (PrGO). More importantly, due to the different conductive band values of AgCl and AgBr, the optimized thresholds in the two systems were at different PrGO reduction extents, based on which we proposed that the favorable energy band matching between AgX and PrGO in the two systems played a crucial role in obtaining high photocatalysis performance. Besides, the photocatalytic reaction of the Ag/AgBr based system was confirmed to be a pseudo-second-order kinetics reaction rather than pseudo-first-order kinetics reaction. The new insights presented in this work provided useful information on the design and development of a more sophisticated photocatalyst, and can also be applied to many other applications.

  14. 用计算化学法探讨(Cl-+CH3Br→CH3Cl+Br-)SN2亲核取代反应的溶剂效应%A Computational Method for Solvent Effects on the(Cl-+CH3Br→CH3Cl+Br-)SN2 Nucleophilic Substitution Reaction

    Institute of Scientific and Technical Information of China (English)

    邢波

    2010-01-01

    本研究采用GAUSSIAN05 HF/6-31+G(d)计算方法讨论(Cl-+CH3Br→CH3Cl+Br-)SN2亲核取代反应在6种不同极性溶剂中的反应速率.溶剂分为极性和非极性两类.分别采用过渡态理论和SN2亲核取代反应溶剂效应理论,分别计算反应速率常数并加以对比,判断反应进行难易程度.计算中考虑了反应温度273.15K,1atm(标准状态)情况.还计算了标准状态下反应平衡常数,同时验证了由反应速率计算得出的结论.计算过程中采用GaussView 4.1搭建分子模型.

  15. Theoretical study of the gas-phase ion pairs SN2 reactions of LiX with CH3SY (X, Y = F, Cl, Br, I)

    Science.gov (United States)

    Gai, Jing-Gang; Ren, Yi

    The gas-phase ion pair SN2 reactions at saturated sulfur LiX + CH3SY ? CH3SX + LiY (X, Y = F, Cl, Br, I) are investigated using the CCSD(T) calculations. The calculated results show that the reactions LiX + CH3SY are exothermic only when the nucleophile is a heavier lithium halide. Central barrier heights are found to depend primarily on the identity of nucleophile LiX, decreasing in the order LiF > LiCl > LiBr > LiI. Another interesting feature of the ion pair reactions at sulfur is the good correlation between the reaction barriers with geometrical looseness of Li bond X and S bond Y bonds in the transition state structures. The data for the reaction barriers show good agreement with the prediction of the Marcus equation and its modification.

  16. Measurement of interlayer spin diffusion in the organic conductor {kappa}-(BEDT-TTF){sub 2}Cu[N(CN){sub 2}]X, X=Cl, Br

    Energy Technology Data Exchange (ETDEWEB)

    Antal, Agnes; Feher, Titusz [Institute of Physics, Budapest University of Technology and Economics, and Condensed Matter Research Group of the Hungarian Academy of Sciences, P.O.Box 91, H-1521 Budapest (Hungary); Nafradi, Balint [Institute of Physics, Budapest University of Technology and Economics, and Condensed Matter Research Group of the Hungarian Academy of Sciences, P.O.Box 91, H-1521 Budapest (Hungary); Institute of Condensed Matter Physics, Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne (Switzerland); Gaal, Richard; Forro, Laszlo [Institute of Condensed Matter Physics, Ecole Polytechnique Federale de Lausanne, CH-1015 Lausanne (Switzerland); Janossy, Andras, E-mail: atj@szfki.h [Institute of Physics, Budapest University of Technology and Economics, and Condensed Matter Research Group of the Hungarian Academy of Sciences, P.O.Box 91, H-1521 Budapest (Hungary)

    2010-06-01

    In organic conductors the overlap integral between layers is small, in-plane momentum scattering is rapid and transport perpendicular to the layers is expected to be blocked. We present a high frequency conduction electron spin resonance (CESR) study in the layered organic metals {kappa}-(BEDT-TTF){sub 2}Cu[N(CN){sub 2}]X, X=Cl, Br, which verifies that the inter-layer spin hopping is effectively blocked. The method relies on resolving the CESR lines of adjacent layers in which the orientation of the g-factor tensors differs. We find that at ambient pressure and in the metallic phase the electron spin diffusion is two dimensional in both the X=Cl and Br compounds, i.e. electrons diffuse longer than the spin lifetime within a single molecular layer without inter-layer hopping. Application of pressure at 250 K increases rapidly the inter-layer hopping rate of spins.

  17. Comprehensive theoretical studies on the low-lying electronic states of NiF, NiCl, NiBr, and NiI.

    Science.gov (United States)

    Zou, Wenli; Liu, Wenjian

    2006-04-21

    The low-lying electronic states of the nickel monohalides, i.e., NiF, NiCl, NiBr, and NiI, are investigated by using multireference second-order perturbation theory with relativistic effects taken into account. For the energetically lowest 11 lambda-S states and 26 omega states there into, the potential energy curves and corresponding spectroscopic constants (vertical and adiabatic excitation energies, equilibrium bond lengths, vibrational frequencies, and rotational constants) are reported. The calculated results are grossly in very good agreement with those solid experimental data. In particular, the ground state of NiI is shown to be different from those of NiF, NiCl, and NiBr, being in line with the recent experimental observation. Detailed analyses are provided on those states that either have not been assigned or have been incorrectly assigned by previous experiments.

  18. Photoelectron spectroscopy of aqueous solutions: streaming potentials of NaX (X = Cl, Br, and I) solutions and electron binding energies of liquid water and X-.

    Science.gov (United States)

    Kurahashi, Naoya; Karashima, Shutaro; Tang, Ying; Horio, Takuya; Abulimiti, Bumaliya; Suzuki, Yoshi-Ichi; Ogi, Yoshihiro; Oura, Masaki; Suzuki, Toshinori

    2014-05-07

    The streaming potentials of liquid beams of aqueous NaCl, NaBr, and NaI solutions are measured using soft X-ray, He(I), and laser multiphoton ionization photoelectron spectroscopy. Gaseous molecules are ionized in the vicinity of liquid beams and the photoelectron energy shifts are measured as a function of the distance between the ionization point and the liquid beam. The streaming potentials change their polarity with concentration of electrolytes, from which the singular points of concentration eliminating the streaming potentials are determined. The streaming currents measured in air also vanish at these concentrations. The electron binding energies of liquid water and I(-), Br(-), and Cl(-) anions are revisited and determined more accurately than in previous studies.

  19. Fe+与CH3X(X=Cl,Br,I)反应的理论研究%A Theoretical Study of the Reaction of Fe+ with CH3X (X=Cl, Br,I)

    Institute of Scientific and Technical Information of China (English)

    孙小丽; 李吉来; 黄旭日; 孙家锺

    2013-01-01

    铁及其复合物催化的C—X键功能化日益引起人们的重视.采用密度泛函理论(DFT),在B3LYP/def2-SVP水平下详细研究了Fe+与CH3X (X=Cl,Br,I)的反应活性和机理.计算结果表明标题反应存在两种反应机制,即插入机制和SN2机制.从机理上来看,在插入机理中,反应都始于Fe+离子从侧面进攻CH3X,生成产物FeX+和CH3*;而在SN2机制中,反应则始于Fe+离子从背后进攻CH3X,生成产物FeCH+和X*.从我们的计算可以看出,四重态或六重态下的Fe+离子在C—X键活化中展现了截然不同的催化活性;在所有通道中,都以四重态为主导;SN2机制中相对较高的决速能垒使其丧失了竞争性.再者,计算表明在所有的插入机制中,所有通道都是放热的,而在SN2机制中,仅有X=I时,反应是放热的.此外,计算表明这些反应属于两态反应活性,两种机制中,在反应的入口和出口存在最小能量交叉点.此外,反应途径电子结构追踪分析表明自旋极化对能量影响较大,调控着反应采取的反应通道和主副产物比例.通过本文的理论研究,尤其是详细的电子结构分析,为铁催化剂活化C—X键和C—C耦联反应提供了线索和以铁为基的催化剂设计提供理论依据.

  20. Quantifying magnetic exchange in doubly-bridged Cu-X(2)-Cu (X = F, Cl, Br) chains enabled by solid state synthesis of CuF(2)(pyrazine).

    Science.gov (United States)

    Lapidus, Saul H; Manson, Jamie L; Liu, Junjie; Smith, Matthew J; Goddard, Paul; Bendix, Jesper; Topping, Craig V; Singleton, John; Dunmars, Cortney; Mitchell, J F; Schlueter, John A

    2013-05-04

    Solid state techniques involving pressure and temperature have been used to synthesize the fluoride member of the CuX(2)(pyrazine) (X = F, Cl, Br) family of coordination polymers that cannot be crystallized by solution methods. CuF(2)(pyrazine) exhibits unique trans doubly-bridged Cu-F(2)-Cu chains that provide an opportunity to quantify magnetic superexchange in an isostructural Cu-X(2)-Cu series.

  1. Molecular beam studies of unimolecular reactions: Cl, F + C/sub 2/H/sub 3/Br. [Angular and velocity distributions, mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Buss, R.J.; Coggiola, M.J.; Lee, Y.T.

    1978-12-01

    Several methods currently used to study unimolecular decomposition in molecular beams are discussed. Experimental product angular and velocity distributions obtained for the reaction of F, Cl with C/sub 2/H/sub 3/Br are presented. The mechanism by which conservation of angular momemtum can cause coupling of the product angular and velocity distributions in dissociation of long-lived complexes is introduced. 14 references.

  2. Effect of the calcium halides, CaCl{sub 2} and CaBr{sub 2}, on hydrogen desorption in the Li–Mg–N–H system

    Energy Technology Data Exchange (ETDEWEB)

    Bill, Rachel F. [School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom); Reed, Daniel; Book, David [School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom); Anderson, Paul A., E-mail: p.a.anderson@bham.ac.uk [School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom)

    2015-10-05

    Highlights: • H{sub 2} desorption from 2LiNH{sub 2}–MgH{sub 2}–xCaX{sub 2} (x = 0, 0.1, 0.15; X = Cl, Br) samples studied. • Addition of calcium halides reduced the desorption temperature in all samples. • Peak H{sub 2} release was around 150 °C lower in ball-milled than in hand-ground samples. • The 2LiNH{sub 2}–MgH{sub 2}–0.15CaBr{sub 2} sample showed the lowest peak desorption temperature. • CaBr{sub 2} reduced the activation energy to 78.8 kJ mol{sup −1}, 24% less than the undoped sample. - Abstract: Calcium-halide-doped lithium amide–magnesium hydride samples were prepared both by hand-grinding and ball-milling 2LiNH{sub 2}–MgH{sub 2}–xCaX{sub 2} (x = 0, 0.1, and 0.15; X = Cl or Br). The addition of calcium halides reduced the hydrogen desorption temperature in all samples. The ball-milled undoped sample (2LiNH{sub 2}–MgH{sub 2}) began to desorb hydrogen at around 125 °C and peaked at 170 °C. Hydrogen desorption from the 0.15 mol CaCl{sub 2}-containing sample began ca 30 °C lower than that of the undoped sample and peaked at 150 °C. Both the onset and peak temperatures of the CaBr{sub 2} sample (x = 0.15) were reduced by 15 °C compared to the chloride. Kissinger’s method was used to calculate the effective activation energy (E{sub a}) for the systems: E{sub a} for the 0.15 mol CaCl{sub 2}-containing sample was found to be 91.8 kJ mol{sup −1} and the value for the 0.15 mol CaBr{sub 2}-containing sample was 78.8 kJ mol{sup −1}.

  3. Waste-water impacts on groundwater: Cl/Br ratios and implications for arsenic pollution of groundwater in the Bengal Basin and Red River Basin, Vietnam.

    Science.gov (United States)

    McArthur, J M; Sikdar, P K; Hoque, M A; Ghosal, U

    2012-10-15

    Across West Bengal and Bangladesh, concentrations of Cl in much groundwater exceed the natural, upper limit of 10 mg/L. The Cl/Br mass ratios in groundwaters range up to 2500 and scatter along mixing lines between waste-water and dilute groundwater, with many falling near the mean end-member value for waste-water of 1561 at 126 mg/L Cl. Values of Cl/Br exceed the seawater ratio of 288 in uncommon NO(3)-bearing groundwaters, and in those containing measurable amounts of salt-corrected SO(4) (SO(4) corrected for marine salt). The data show that shallow groundwater tapped by tube-wells in the Bengal Basin has been widely contaminated by waste-water derived from pit latrines, septic tanks, and other methods of sanitary disposal, although reducing conditions in the aquifers have removed most evidence of NO(3) additions from these sources, and much evidence of their additions of SO(4). In groundwaters from wells in palaeo-channel settings, end-member modelling shows that >25% of wells yield water that comprises ≥10% of waste-water. In palaeo-interfluvial settings, only wells at the margins of the palaeo-interfluvial sequence contain detectable waste water. Settings are identifiable by well-colour survey, owner information, water composition, and drilling. Values of Cl/Br and faecal coliform counts are both inversely related to concentrations of pollutant As in groundwater, suggesting that waste-water contributions to groundwater in the near-field of septic-tanks and pit-latrines (within 30 m) suppress the mechanism of As-pollution and lessen the prevalence and severity of As pollution. In the far-field of such sources, organic matter in waste-water may increase groundwater pollution by As.

  4. Potential groundwater age tracer found: Halon-1301 (CF3Br), as previously identified as CFC-13 (CF3Cl)

    Science.gov (United States)

    Beyer, Monique; van der Raaij, Rob; Morgenstern, Uwe; Jackson, Bethanna

    2014-09-01

    Groundwater dating using anthropogenic and natural tracer substances is a powerful tool for understanding groundwater dynamics for improved management of groundwater resources. Due to limitations in individual dating methods, often multiple tracers are used to reduce ambiguities. It is commonly accepted that there is a need for further complementary age tracers, in addition to current ones (e.g., tritium, SF6, and CFCs). We propose a potential new groundwater age tracer, Halon-1301 (CF3Br), which can easily be determined using gas chromatography with an attached electron capture detector (GC/ECD) developed by Busenberg and Plummer (2008). Its peak was noted by Busenberg and Plummer (2008), but they believed it to be CFC-13 (CF3Cl) at that time. We performed rigorous tests on gases containing or excluding Halon-1301 and CFC-13 and modern water samples and concluded that the two compounds have extremely similar retention times. Additionally, we found that the ECD response of CFC-13 is far too low to be detected in groundwater or air using standard volumes and sampling techniques. However, the peak areas and concentrations Busenberg and Plummer (2008) reported are in line with what would be expected for Halon-1301. Thus, we are confident that the peak formerly identified as CFC-13 is actually Halon-1301. Busenberg agrees with our findings. We further suggest that Halon-1301 has potential as a (complementary) age tracer, due to its established atmospheric history, and could hypothetically be used to date groundwater recharged in the 1970s or onward. We discuss known relevant properties, such as solubility and stability of Halon-1301 in the context of how these effect its potential application as a groundwater age tracer. Some open questions remain concerning how conservative Halon-1301 is—is it subject to degradation, retardation, and/or local contamination in groundwater. We are confident that Halon-1301 possesses important tracer relevant properties, but further

  5. Crystal Structure Studies on p-Substitutedbenzenesulphonamides 4-X-C6H4SO2NH2 (X = CH3, NH2 F, Cl or Br)

    Science.gov (United States)

    Thimme Gowda, B.; Jyothi, K.; Kožíšek, Jozef; Fuess, Hartmut

    2003-11-01

    Effect of ring substitution on the crystal structures of p-substitutedbenzenesulphonamides, p-XC6H4SO2NH2 (X = F, Cl, Br, CH3 or NH2) has been studied by determining the crystal structures of 4-chlorobenzenesulphonamide (4-ClC6H4SO2NH2) and 4-bromobenzenesulphonamide (4-BrC6H4SO2NH2) and analyzing the results along with the structures of 4-methylbenzenesulphonamide (4-CH3C6H4SO2NH2), 4-fluorobenzene-sulphonamide (4-FC6H4SO2NH2) and 4-aminobenzenesulphonamide (4-NH2C6H4SO2NH2). The crystal type, space group, formula units and lattice constants in Å of new structures are: (4-ClC6H4SO2NH2); monoclinic, P21/n, Z = 4, a = 6.6276(10), b = 16.219(3), c = 7.5716(10), β = 93.387(14)°; (4-BrC6H4SO2NH2): monoclinic, P 21/n, Z = 4, a = 6.5660(10), b = 16.4630(10), c = 7.6900(10), β = 92.760(10)°. Orientation of the amine group with respect to the phenyl ring is given by the torsion angles C(2)-C(1)-S-N: 70.9° and C(6)-C(1)-S-N: -108.5°. Similarly, the orientation of S, O(1) and O(2) with respect to the ring are given by torsion angles. The comparison of bond lengths and bond angles of 4-fluoro-, 4-chloro-, 4-bromo-, 4-methyl- and 4-amino-benzenesulphonamides reveal that the S-N and C-S bond lengths decrease with the introduction of electron-withdrawing substituents such as F, Cl or Br, while these groups do not have significant effects on the S-O distances. The effect on ring C-C distances was not uniform. Substitution of F, Cl or Br decreases the O-S-N bond angle, but increases the O-S-N, N-S-C(1) and C(3)-C(4)-C(5) bond angles.

  6. Broad Wavelength Tunable Robust Lasing from Single-Crystal Nanowires of Cesium Lead Halide Perovskites (CsPbX3, X = Cl, Br, I).

    Science.gov (United States)

    Fu, Yongping; Zhu, Haiming; Stoumpos, Constantinos C; Ding, Qi; Wang, Jue; Kanatzidis, Mercouri G; Zhu, Xiaoyang; Jin, Song

    2016-08-23

    Lead halide perovskite nanowires (NWs) are emerging as a class of inexpensive semiconductors with broad bandgap tunability for optoelectronics, such as tunable NW lasers. Despite exciting progress, the current organic-inorganic hybrid perovskite NW lasers suffer from limited tunable wavelength range and poor material stability. Herein, we report facile solution growth of single-crystal NWs of inorganic perovskite CsPbX3 (X = Br, Cl) and their alloys [CsPb(Br,Cl)3] and a low-temperature vapor-phase halide exchange method to convert CsPbBr3 NWs into perovskite phase CsPb(Br,I)3 alloys and metastable CsPbI3 with well-preserved perovskite crystal lattice and NW morphology. These single crystalline NWs with smooth end facets and subwavelength dimensions are ideal Fabry-Perot cavities for NW lasers. Optically pumped tunable lasing across the entire visible spectrum (420-710 nm) is demonstrated at room temperature from these NWs with low lasing thresholds and high-quality factors. Such highly efficient lasing similar to what can be achieved with organic-inorganic hybrid perovskites indicates that organic cation is not essential for light emission application from these lead halide perovskite materials. Furthermore, the CsPbBr3 NW lasers show stable lasing emission with no measurable degradation after at least 8 h or 7.2 × 10(9) laser shots under continuous illumination, which are substantially more robust than their organic-inorganic counterparts. The Cs-based perovskites offer a stable material platform for tunable NW lasers and other nanoscale optoelectronic devices.

  7. Interplay between Beryllium Bonds and Anion-π Interactions in BeR2:C6X6:Y− Complexes (R = H, F and Cl, X = H and F, and Y = Cl and Br

    Directory of Open Access Journals (Sweden)

    Marta Marín-Luna

    2015-05-01

    Full Text Available A theoretical study of the beryllium bonds in BeR2:C6X6 (R = H, F, Cl and X = H and F has been carried out by means of MP2/aug′-cc-pVDZ computational methods. In addition, the ternary complexes BeR2:C6X6:Y− (Y = Cl and Br have been analyzed. Geometric, energetic and electronic aspects of the complexes have been taken into account. All the parameters analyzed provide a clear indication of favorable cooperativity in both interactions observed, beryllium bond and aromatic ring:anion interaction.

  8. Influence of irrigation practices on arsenic mobilization: Evidence from isotope composition and Cl/Br ratios in groundwater from Datong Basin, northern China

    Science.gov (United States)

    Xie, Xianjun; Wang, Yanxin; Su, Chunli; Li, Junxia; Li, Mengdi

    2012-03-01

    SummaryEnvironment isotopes (δ18O and δ2H) and Cl/Br ratios in groundwater have been used to trace groundwater recharge and geochemical processes for arsenic contamination in Datong Basin. The arsenic concentrations of groundwater samples ranged from 0.4 to 434.9 μg/L with the average of 51.2 μg/L, which exceeded China's drinking water standard (10 μg/L). All the groundwater samples are plotted on or close to the meteoric water line of the δ18O vs. δ2H plot, indicating their meteoric origin. The relationship between δ18O values and Cl/Br ratios and Cl concentrations demonstrate that leaching and mixing are the dominant processes affecting the distribution of high arsenic groundwater in this area. The observed non-linearity in the trend between δ18O and arsenic concentration is due to combined effects of mixing and leaching. The similarity of the trend in Cl/Br ratios and δ18O values for high arsenic groundwater demonstrate that extensive leaching of irrigation return and salt flushing water flow could be the dominant process driving arsenic mobilization in the groundwater system. Moreover, the long term irrigation practice can cause the drastic change of the biogeochemical and redox condition of in the aquifer system, which in turn promotes the mobilization of arsenic. Therefore, groundwater pumping for irrigation in this area of waterborne endemic arsenic poisoning should be under strict control to protect groundwater quality in this area.

  9. Phosphenium Hydride Reduction of [(cod)MX2] (M = Pd, Pt; X = Cl, Br): Snapshots on the Way to Phosphenium Metal(0) Halides and Synthesis of Metal Nanoparticles.

    Science.gov (United States)

    Nickolaus, Jan; Imbrich, Dominik A; Schlindwein, Simon H; Geyer, Adrian H; Nieger, Martin; Gudat, Dietrich

    2017-03-06

    The outcome of the reduction of [(cod)PtX2] (X = Cl, Br; cod = 1,5-cyclooctadiene) with N-heterocyclic phosphenium hydrides (R)NHP-H depends strongly on the steric demand of the N-aryl group R and the nature of X. Reaction of [(cod)PtCl2] with (Dipp)NHP-H featuring bulky N-Dipp groups produced an unprecedented monomeric phosphenium metal(0) halide [((Dipp)NHP)((Dipp)NHP-H)PtCl] stabilized by a single phosphine ligand. The phosphenium unit exhibits a pyramidal coordination geometry at the phosphorus atom and may according to DFT calculations be classified as a Z-type ligand. In contrast, reaction of [(cod)PtBr2] with the sterically less protected (Mes)NHP-H afforded a mixture of donor-ligand free oligonuclear complexes [{((Mes)NHP)PtBr}n] (n = 2, 3), which are structural analogues of known palladium complexes with μ2-bridging phosphenium units. All reductions studied proceed via spectroscopically detectable intermediates, several of which could be unambiguously identified by means of multinuclear ((1)H, (31)P, (195)Pt) NMR spectroscopy and computational studies. The experimental findings reveal that the phosphenium hydrides in these multistep processes adopt a dual function as ligands and hydride transfer reagents. The preference for the observed intricate pathways over seemingly simpler ligand exchange processes is presumably due to kinetic reasons. The attempt to exchange the bulky phosphine ligand in [((Dipp)NHP)((Dipp)NHP-H)PtCl] by Me3P resulted in an unexpected isomerization to a platinum(0) chlorophosphine complex via a formal chloride migration from platinum to phosphorus, which accentuates the electrophilic nature of the phosphenium ligand. Phosphenium metal(0) halides of platinum further show a surprising thermal stability, whereas the palladium complexes easily disintegrate upon gentle heating in dimethyl sulfoxide to yield metal nanoparticles, which were characterized by TEM and XRD studies.

  10. Nanocrystals of Cesium Lead Halide Perovskites (CsPbX₃, X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut.

    Science.gov (United States)

    Protesescu, Loredana; Yakunin, Sergii; Bodnarchuk, Maryna I; Krieg, Franziska; Caputo, Riccarda; Hendon, Christopher H; Yang, Ruo Xi; Walsh, Aron; Kovalenko, Maksym V

    2015-06-10

    Metal halides perovskites, such as hybrid organic-inorganic CH3NH3PbI3, are newcomer optoelectronic materials that have attracted enormous attention as solution-deposited absorbing layers in solar cells with power conversion efficiencies reaching 20%. Herein we demonstrate a new avenue for halide perovskites by designing highly luminescent perovskite-based colloidal quantum dot materials. We have synthesized monodisperse colloidal nanocubes (4-15 nm edge lengths) of fully inorganic cesium lead halide perovskites (CsPbX3, X = Cl, Br, and I or mixed halide systems Cl/Br and Br/I) using inexpensive commercial precursors. Through compositional modulations and quantum size-effects, the bandgap energies and emission spectra are readily tunable over the entire visible spectral region of 410-700 nm. The photoluminescence of CsPbX3 nanocrystals is characterized by narrow emission line-widths of 12-42 nm, wide color gamut covering up to 140% of the NTSC color standard, high quantum yields of up to 90%, and radiative lifetimes in the range of 1-29 ns. The compelling combination of enhanced optical properties and chemical robustness makes CsPbX3 nanocrystals appealing for optoelectronic applications, particularly for blue and green spectral regions (410-530 nm), where typical metal chalcogenide-based quantum dots suffer from photodegradation.

  11. Eu(2+)-Activated Alkaline-Earth Halophosphates, M5(PO4)3X:Eu(2+) (M = Ca, Sr, Ba; X = F, Cl, Br) for NUV-LEDs: Site-Selective Crystal Field Effect.

    Science.gov (United States)

    Kim, Donghyeon; Kim, Sung-Chul; Bae, Jong-Seong; Kim, Sungyun; Kim, Seung-Joo; Park, Jung-Chul

    2016-09-06

    Eu(2+)-activated M5(PO4)3X (M = Ca, Sr, Ba; X = F, Cl, Br) compounds providing different alkaline-earth metal and halide ions were successfully synthesized and characterized. The emission peak maxima of the M5(PO4)3Cl:Eu(2+) (M = Ca, Sr, Ba) compounds were blue-shifted from Ca to Ba (454 nm for Ca, 444 nm for Sr, and 434 nm for Ba), and those of the Sr5(PO4)3X:Eu(2+) (X = F, Cl, Br) compounds were red-shifted along the series of halides, F → ClBr (437 nm for F, 444 nm for Cl, and 448 nm for Br). The site selectivity and occupancy of the activator ions (Eu(2+)) in the M5(PO4)3X:Eu(2+) (M = Ca, Sr, Ba; X = F, Cl, Br) crystal lattices were estimated based on theoretical calculation of the 5d → 4f transition energies of Eu(2+) using LCAO. In combination with the photoluminescence measurements and theoretical calculation, it was elucidated that the Eu(2+) ions preferably enter the fully oxygen-coordinated sites in the M5(PO4)3X:Eu(2+) (M = Ca, Sr, Ba; X = F, Cl, Br) compounds. This trend can be well explained by "Pauling's rules". These compounds may provide a platform for modeling a new phosphor and application in the solid-state lighting field.

  12. Four new chalcohalides, NaBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Br and CsBa{sub 2}SnS{sub 4}Cl: Syntheses, crystal structures and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Li, Chao; Feng, Kai; Tu, Heng [Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); University of the Chinese Academy of Sciences, Beijing 100049 (China); Yao, Jiyong, E-mail: jyao@mail.ipc.ac.cn [Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Wu, Yicheng [Center for Crystal Research and Development, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China); Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)

    2015-07-15

    Four new chalcohalides, namely NaBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Br, and CsBa{sub 2}SnS{sub 4}Cl, have been synthesized by the conventional high temperature solid-state reactions. They crystallize in three different space groups: space group I4/mcm for NaBa{sub 2}SnS{sub 4}Cl and KBa{sub 2}SnS{sub 4}Cl, Pnma for KBa{sub 2}SnS{sub 4}Br, and P2{sub 1}/c for CsBa{sub 2}SnS{sub 4}Cl. In all four compounds, the X{sup −} halide anions are only connected to six alkali metal or Ba cations, and the Sn atoms are only tetrahedrally enjoined to four S atoms. However, the M–X–Ba pseudo layers and the SnS{sub 4} tetrahedra are arranged in different ways in the three structural types, which demonstrates the interesting effect of ionic radii on the crystal structures. UV–vis–NIR spectroscopy measurements indicate that NaBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Br, and CsBa{sub 2}SnS{sub 4}Cl have band gaps of 2.28, 2.30, 1.95, and 2.06 eV, respectively. - Graphical abstract: A new series of chalcohalides, NaBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Br and CsBa{sub 2}SnS{sub 4}Cl have been obtained. They present three different space groups: NaBa{sub 2}SnS{sub 4}Cl and KBa{sub 2}SnS{sub 4}Cl in space group I4/mcm, KBa{sub 2}SnS{sub 4}Br in Pnma and CsBa{sub 2}SnS{sub 4}Cl in space group P2{sub 1}/c. UV–vis–NIR spectroscopy measurements indicate that NaBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Br and CsBa{sub 2}SnS{sub 4}Cl have band gaps of 2.28, 2.30 1.95, and 2.06 eV, respectively. - Highlights: • Four new chalcohalides, NaBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Br and CsBa{sub 2}SnS{sub 4}Cl were obtained. • They adopt three different structures owing to different ionic radii and elemental electronegativity. • NaBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Cl, KBa{sub 2}SnS{sub 4}Br and CsBa{sub 2}SnS{sub 4}Cl have band gaps

  13. Thermal quenching of Ce{sup 3+} emission in PrX{sub 3} (X = Cl, Br) by intervalence charge transfer

    Energy Technology Data Exchange (ETDEWEB)

    Birowosuto, M D [Radiation Detection and Matter, Department of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629 JB, Delft (Netherlands); Dorenbos, P [Radiation Detection and Matter, Department of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629 JB, Delft (Netherlands); Eijk, C W E van [Radiation Detection and Matter, Department of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629 JB, Delft (Netherlands); Kraemer, K W [Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3000 Bern 9 (Switzerland); Guedel, H U [Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3000 Bern 9 (Switzerland)

    2007-06-27

    The cause of the relatively low scintillation light yield of PrBr{sub 3}:Ce{sup 3+} is investigated by means of optical spectroscopy, the temperature dependence of scintillation properties and the temperature dependence of optically excited decay curves of undoped and Ce{sup 3+}-doped PrCl{sub 3} and PrBr{sub 3}. The integrated intensity of x-ray excited luminescence of PrBr{sub 3}:5% Ce{sup 3+} shows that the light yield at room temperature (RT) is two times less than at 80 K. The decay time of Ce{sup 3+} emission optically excited to its 5d band in PrBr{sub 3}:5% Ce{sup 3+} has a single exponential decay of 11.0 {+-} 1.1 and 6.0 {+-} 0.6 ns at 10 K and RT, respectively. It is proposed that Ce{sup 3+} emission is quenched by a metal-to-metal charge transfer of Ce{sup 3+}+Pr{sup 3+}{yields}Ce{sup 4+}+Pr{sup 2+} followed by 4f {yields}4f emission of Pr{sup 3+} which is strongly concentration quenched.

  14. New measurements and global analysis of rotational spectra of Cl-, Br-, and I-benzene: Spectroscopic constants and electric dipole moments

    Science.gov (United States)

    Dorosh, Orest; Białkowska-Jaworska, Ewa; Kisiel, Zbigniew; Pszczółkowski, Lech

    2007-12-01

    The data available from rotational spectroscopy for chlorobenzene, bromobenzene, and iodobenzene have been extended by new measurements in the mm-wave region and in supersonic expansion in the cm-wave region. All available ground state measurements have been combined in global fits to derive precise rotational, centrifugal, and nuclear quadrupole coupling constants for the molecules. Rotational transitions in first excited states of the lowest frequency normal modes in bromobenzene and iodobenzene have been assigned and fitted. The values of electric dipole moments for 35Cl-, 79Br-, 81Br-, and I-benzene have been determined from Stark effect measurements on selected hyperfine components in the supersonic expansion spectrum, and are compared with values for several other series of monohalogen molecules.

  15. Room-temperature scintillation properties of cerium-doped REOX (RE=Y, La, Gd, and Lu; X=F, Cl, Br, and I)

    Energy Technology Data Exchange (ETDEWEB)

    Eagleman, Yetta; Bourret-Courchesne, Edith; Derenzo, Stephen

    2010-12-10

    The scintillation properties of cerium-doped oxyhalides following the general formula REOX (RE=Y, La, Gd, and Lu; X=F, Cl, Br, and I) are reported. These materials were synthesized under dry conditions as microcrystalline powders from conventional solid state reactions. The room temperature X-ray excited emission and scintillation decay curves were measured and analyzed for each material. Additionally, the hygroscopic nature of the oxychlorides and oxybromides was compared to that of their corresponding rare earth halides. The yttrium, lanthanum, and gadolinium oxychlorides, and all of the oxybromides and oxyiodides are found to be activated by Ce{sup 3+}. GdOBr doped with 0.5% Ce{sup 3+} has the highest light output with a relative luminosity of about one-half that of LaBr{sub 3}: Ce{sup 3+}. It displays a single exponential decay of 30 ns.

  16. Photoluminescent mixed ligand complexes of CuX (X = Cl, Br, I) with PPh3 and a polydentate imino-pyridyl ligand - Syntheses, structural variations and catalytic property

    Science.gov (United States)

    Ghorai, Anupam; Mondal, Jahangir; Patra, Goutam K.

    2015-10-01

    Three ternary copper(I) complexes [CuI2Cl2(L1)(PPh3)4] (1), [CuI2Br2(L1) (PPh3)4] (2) and [CuI2(μ-I)2 (μ-L1) (PPh3)2]n (3) have been prepared by reactions of CuX (X = Cl, Br and I) with PPh3 and the polydentate imino-pyridyl ligand L1. These complexes have been characterized by elemental analysis, IR, UV-Vis, NMR and X-ray crystallography. From single crystal structural analysis it has been found that complexes 1 and 2 are homo-dinuclear having non-bridging halide ions whereas complex 3 is a 1-D zig-zag co-ordination polymer containing bridged iodide ions. Complexes 1, 2 and 3 are photoluminescent at room temperature in chloroform whereas ligand L1 is non-emissive. The E½ values of the CuIsbnd CuII couple of 1, 2 and 3 are 0.98 V, 0.92 V and 0.42 V respectively (vs Ag/AgCl in 1 M KCl, scan rate 100 mV s-1). All three complexes function as effective catalysts for the synthesis of 2-substituted benzoxazoles.

  17. Microwave-induced nucleophilic [18F]fluorination on aromatic rings: synthesis and effect of halogen on [18F]fluoride substitution of meta-halo (F, Cl, Br, I)-benzonitrile derivatives.

    Science.gov (United States)

    Guo, Ning; Alagille, David; Tamagnan, Gilles; Price, Ronald R; Baldwin, Ronald M

    2008-10-01

    The meta-halo-3-methylbenzonitrile derivatives (-F, -Cl, -Br, -I) were synthesized as model compounds to study reactivity towards aromatic nucleophilic substitution. A single-mode microwave system was incorporated into a commercial radiochemical synthetic module for (18)F labeling. Labeling yields of 64% for fluoro-, 13% for bromo- and 9% for chloro-precursors were achieved in DMSO in Br>Cl>I.

  18. Topological studies of electron density on the interaction between N2O and HX (X=F, Cl, Br)%N2O与HX(X=F,Cl,Br)分子间作用的电子密度拓扑研究

    Institute of Scientific and Technical Information of China (English)

    苏玲; 孟令鹏; 郑世钧; 曾艳丽

    2011-01-01

    运用量子化学微扰理论MP2方法和密度泛函B3LYP方法,采用6-311++G(d,p)基组,对N2O分子与HX(X=F,Cl,Br)分子形成的氢键复合物进行构型优化和能量计算.利用电子密度拓扑分析方法对氢键复合物的拓扑性质进行了分析,探讨了分子间氢键作用的本质.研究结果表明,N2O分子与HX(X=F,Cl,Br)分子间可形成O…H-X和N…H-X 2类氢键;形成氢键后,作为电子受体的HX(X=F,Cl,Br)分子中的H-X键键长增加振动频率减小;氢键作用能按照NNO…HF、NNO…HCl、NNO…HBr 和ONN…HF、ONN…HCl、ONN…HBr的顺序递减;氢键形成过程中存在从电子给体到电子受体的电荷转移.复合物体系中的氢键作用介于共价键和离子键之间,并且以静电作用为主.%The full geometry optimization and energy calculation of N2O…HX (X= F, Cl, Br) hydrogen bonding system were carried out using MP2 and B3LYP methods at 6-311 ++G(d, p) level. The topological properties of these hydrogen bonding complexes were investigated through topological analysis of electron density. The results indicated that there were two sorts of hydrogen bonds which existed in N2O…HX (X= F, Cl, Br) hydrogen bonding system. One was O…H-X, and the other was N…H-X. After the formation of the hydrogen bond, the H-X bond in the HX (X= F, Cl, Br)molecule was elongated and the vibrational frequencies of this bond was decreased. The energy of the hydrogen bond followed this pattern:NNO…HF > NNO…HCl > NNO…HBr and ONN…HF > ONN…HCl > ONN…HBr. Besides, charge transfer from donor atoms to acceptor atoms was observed during the hydrogen bonding formation process. The character of this hydrogen bond was between covalent and ionic interactions, with static interaction being dominant.

  19. Structural, Electronic, and Optical Properties of BiOX1-xYx (X, Y = F, Cl, Br, and I) Solid Solutions from DFT Calculations.

    Science.gov (United States)

    Zhao, Zong-Yan; Liu, Qing-Lu; Dai, Wen-Wu

    2016-08-23

    Six BiOX1-xYx (X, Y = F, Cl, Br, and I) solid solutions have been systematically investigated by density functional theory calculations. BiOCl1-xBrx, BiOBr1-xIx, and BiOCl1-xIx solid solutions have very small bowing parameters; as such, some of their properties increase almost linearly with increasing x. For BiOF1-xYx solid solutions, the bowing parameters are very large and it is extremely difficult to fit the related calculated data by a single equation. Consequently, BiOX1-xYx (X, Y = Cl, Br, and I) solid solutions are highly miscible, while BiOF1-xYx (Y = Cl, Br, and I) solid solutions are partially miscible. In other words, BiOF1-xYx solid solutions have miscibility gaps or high miscibility temperature, resulting in phase separation and F/Y inhomogeneity. Comparison and analysis of the calculated results and the related physical-chemical properties with different halogen compositions indicates that the parameters of BiOX1-xYx solid solutions are determined by the differences of the physical-chemical properties of the two halogen compositions. In this way, the large deviation of some BiOX1-xYx solid solutions from Vegard's law observed in experiments can be explained. Moreover, the composition ratio of BiOX1-xYx solid solutions can be measured or monitored using optical measurements.

  20. Crystal structure and physical properties of conducting molecular antiferromagnets with a halogen-substituted donor: (EDO-TTFBr2)2FeX4 (X = Cl, Br).

    Science.gov (United States)

    Miyazaki, A; Yamazaki, H; Aimatsu, M; Enoki, T; Watanabe, R; Ogura, E; Kuwatani, Y; Iyoda, M

    2007-04-16

    The crystal structure and physical properties of radical ion salts (EDO-TTFBr2)2FeX4 (X = Cl, Br) based on halogen-substituted organic donor and magnetic anions are investigated, including the comparison with the isomorphous compounds (EDO-TTFBr2)2GaX4 with nonmagnetic anions. The crystal structure of these four salts consists of uniformly stacked donor molecules and tetrahedral counter anions, and the Br substituents of the donor molecules are connected to halide ligands of anions with remarkably short intermolecular atomic distances. These salts show metallic behavior around room temperature and undergo a spin-density-wave transition in the low-temperature range, as confirmed with the divergence of the electron spin resonance (ESR) line width. Although close anion-anion contacts are absent in these salts, the FeCl4 salt undergoes an antiferromagnetic transition at TN = 4.2 K, and the FeBr4 salt shows successive magnetic transitions at TN = 13.5 K and TC2 = 8.5 K with a helical spin structure as a candidate for the ground state of the d-electron spins. The magnetoresistance of the FeCl4 salt shows stepwise anomalies, which are explained qualitatively using a pi-d interaction-based frustrated spin system model composed of the donor pi-electron and the anion d-electron spins. Although on the ESR spectra of the FeX4 salts signals from the pi- and d-electron spins are separately observed, the line width of the pi-electron spins broadens under the temperature where the susceptibility deviates from the Curie-Weiss behavior, showing the presence of the pi-d interaction.

  1. Crystal structure, phase transition and conductivity study of two new organic - inorganic hybrids: [(CH2)7(NH3)2]X2, X = Cl/Br

    Science.gov (United States)

    Mostafa, Mohga Farid; El-khiyami, Shimaa Said; Abd-Elal, Seham Kamal

    2017-01-01

    Two hybrids 1,7-heptanediammonium di-halide, [(C7H20N2]X2,X = Cl/Br crystallize in monoclinic P21/c, Z = 4. [(C7H20N2]Cl2: a = 4.7838 (2) Å, b = 16.9879 (8) Å, c = 13.9476 (8) Å, β = 97.773 (2)°, V = 1203.58(10) Å3, D = 1.137 g/cm3, λ = 0.71073 Å, R = 0.052 for 1055 reflections with I > 2σ(I), T = 298(2) K. [(C7H20N2]Br2: a = 4.7952 (10) Å, b = 16.9740 (5) Å, c = 13.9281 (5) Å, β = 97.793 (2)°, V = 1203.83(6) Å3, D = 1.612 g/cm3, λ = 0.71073 Å, R = 0.03 for 1959 reflections with I > 2σ(I) T = 298(2) K. Asymmetric unit cell of [(C7H20N2]X2,X = Cl/Br, each consist of one heptane-1,7-diammonium cation and two halide anions. The organic hydrocarbon layers pack in a stacked herring-bone manner, hydrogen bonded to the halide ions. Lattice potential energy is 1568.59 kJ/mol and 1560.78 kJ/mol, and cation molar volumes are 0.295 nm3 and 0.300 nm3 for chloride and bromide respectively. DTA confirmed chain melting transitions for both hybrids below T ∼ 340 K. Dielectric and ac conductivity measurements (290 340 K. Cross over from Jonscher's universal dielectric response at low temperatures T 340 K is observed. At high temperatures halide ion hopping in accordance with the jump relaxation model prevails.

  2. Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

    Science.gov (United States)

    Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng

    2017-03-01

    The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.

  3. Investigations of the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies.

    Science.gov (United States)

    Li, Song; Zheng, Rui; Chen, Shan-Jun; Chen, Yan; Chen, Peng

    2017-03-05

    The intermolecular potential energy surfaces (PESs) of the ground electronic state for the Rg-BrCl (Rg=He, Ne, Ar, Kr, Xe) van der Waals complexes have been constructed by using the coupled-cluster method in combination with the augmented quadruple-zeta correlation-consistent basis sets supplemented with an additional set of bond functions. The features of the anisotropic PESs for these complexes are remarkably similar, which are characterized by three minima and two saddle points between them. The global minimum corresponds to a collinear Rg-Br-Cl configuration. Two local minima, correlate with an anti-linear Rg-Cl-Br geometry and a nearly T-shaped structure, can also be located on each PES. The quantum bound state calculations enable us to investigate intermolecular vibrational states and rotational energy levels of the complexes. The transition frequencies are predicted and are fitted to obtain their corresponding spectroscopic constants. In general, the periodic trends are observed for this complex family. Comparisons with available experimental data for the collinear isomer of Ar-BrCl demonstrate reliability of our theoretical predictions, and our results for the other two isomers of Ar-BrCl as well as for other members of the complex family are also anticipated to be trustable. Except for the collinear isomer of Ar-BrCl, the data presented in this paper would be beneficial to improve our knowledge for these experimentally unknown species.

  4. Theoretical study of the superhyperfine parameters for Cu{sup 2+} in K{sub 2}PdX{sub 4} (X = Cl, Br)

    Energy Technology Data Exchange (ETDEWEB)

    Wei, L. H.; Wu, S. Y., E-mail: shaoyi_wu@163.com; Zhang, Z. H.; Wang, X. F.; Hu, Y. X. [University of Electronic Science and Technology of China, Department of Applied Physics (China)

    2008-01-15

    The superhyperfine parameters T{sub j} (j = x, y, z) for Cu{sup 2+} in the square-planar K{sub 2}PdX{sub 4} (X = Cl, Br) are theoretically studied from the perturbation formulas of these parameters for an octahedral 3d{sup 9} cluster, by considering both the contributions from the crystal-field and charge-transfer mechanisms. The related molecular orbital coefficients are determined from the cluster approach in a uniform way. Based on one adjustable proportional factor {rho} for the orbital admixture coefficients, the calculated results of present work show reasonable agreement with the observed values.

  5. UV-VIS absorption spectra of molten AgCl and AgBr and of their mixtures with group I and II halide salts

    Energy Technology Data Exchange (ETDEWEB)

    Greening, Giorgio G.W. [Technische Universitaet Darmstadt (Germany). Eduard-Zintl-Institut fuer Anorganische und Physikalische Chemie

    2015-07-01

    The UV-VIS absorption spectra of (Ag{sub 1-X}[Li-Cs, Ba]{sub X})Cl and of (Ag{sub 1-X}[Na, K, Cs]{sub X})Br at 823 K at the concentrations X=0.0, 0.1, 0.2 have been measured. The findings show that on adding the respective halides to molten silver chloride and silver bromide, shifts of the fundamental absorption edge to shorter wavelengths result. A correlation between the observed shifts and the expansion of the silver sub-lattice is found, which is valid for both silver halide systems studied in this work.

  6. Zero-field splitting and local structure for V2+ ions in CsMgX$_{3} (X=Cl, Br, I)$ crystals

    Indian Academy of Sciences (India)

    Q Wei; Q M Xu; Z Y Yang; D Y Zhang; J G Zhang

    2009-11-01

    The zero-field splitting and local structure for V2+ ions in CsMgX3 $(X = Cl, Br, I)$ crystals are theoretically investigated using complete diagonalization method (CDM) for a $3d^{3}$ ion in trigonal symmetry. Spin–spin (SS) and spin–other-orbit (SOO) interactions are taken into account in addition to the general spin–orbit (SO) interaction. On this basis, using ligand ion displacement model, we find that the ligand ions move away from $C_{3}$-axis, and therefore the local angles in the $V^{2+}$ centres are larger than the angles in the hosts. The results show good agreement with the observed values.

  7. NMR shielding and spin–rotation constants of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules

    Energy Technology Data Exchange (ETDEWEB)

    Demissie, Taye B. [Centre for Theoretical and Computational Chemistry Department of Chemistry, UiT – The Arctic University of Norway, N-9037 Tromsø (Norway)

    2015-12-31

    This presentation demonstrates the relativistic effects on the spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants and shielding spans of {sup 175}LuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I) molecules. The results are obtained from calculations performed using density functional theory (non-relativistic and four-component relativistic) and coupled-cluster calculations. The spin-rotation constants are compared with available experimental values. In most of the molecules studied, relativistic effects make an order of magnitude difference on the NMR absolute shielding constants.

  8. A tentative model for estimating the compressibility of rock-salt AgCl$_{x}$ Br$_{1−x}$ alloys

    Indian Academy of Sciences (India)

    Vassiliki Katsika-Tsigourakou; Efthimios S Skordas

    2013-02-01

    Ab initio detailed calculations of the elastic properties of AgCl Br1− alloys were recently made using density-functional perturbation theory and by employing the virtual crystal approximation or by means of the full potential linearized augmented plane wave method. Here, we suggest a simple theoretical model that enables estimation of isothermal compressibility of these alloys in terms of the elastic data of end-members alone. The calculated values are in satisfactory agreement with the experimental ones. The present model makes use of an early suggestion that interconnects Gibbs energy for the formation and/or migration of defects in solids with bulk properties.

  9. Distance dependence of nonadiabaticity in the branching between C-Br and C-Cl bond fission following 1[n(O),π*(C=O)] excitation in bromopropionyl chloride

    Science.gov (United States)

    Kash, P. W.; Waschewsky, G. C. G.; Butler, L. J.; Francl, M. M.

    1993-09-01

    These experiments on bromopropionyl chloride investigate a system in which the barrier to C-Br fission on the lowest 1A` potential energy surface is formed from a weakly avoided electronic configuration crossing, so that nonadiabatic recrossing of the barrier to C-Br fission dramatically reduces the branching to C-Br fission. The results, when compared with earlier branching ratio measurements on bromoacetyl chloride, show that the additional intervening CH2 spacer in bromopropionyl chloride reduces the splitting between the adiabatic potential energy surfaces at the barrier to C-Br fission, further suppressing C-Br fission by over an order of magnitude. The experiment measures the photofragment velocity and angular distributions from the 248 nm photodissociation of Br(CH2)2COCl, determining the branching ratio between the competing primary C-Br and C-Cl fission pathways and detecting a minor C-C bond fission pathway. While the primary C-Cl:C-Br fission branching ratio is 1:2, the distribution of relative kinetic energies imparted to the C-Br fission fragments show that essentially no C-Br fission results from promoting the molecule to the lowest 1A` potential energy surface via the 1[n(O),π*(C=O)] transition; C-Br fission only results from an overlapping electronic transition. The results differ markedly from the predictions of statistical transition state theories which rely on the Born-Oppenheimer approximation. While such models predict that, given comparable preexponential factors, the reaction pathway with the lowest energetic barrier on the 1A` surface, C-Br fission, should dominate, the experimental measurements show C-Cl bond fission dominates by a ratio of C-Cl:C-Br=1.0:<0.05 upon excitation of the 1[n(O),π*(C=O)] transition. We compare this result to earlier work on bromoacetyl chloride, which evidences a less dramatic reduction in the C-Br fission pathway (C-Cl:C-Br=1.0:0.4) upon excitation of the same transition. We discuss a model in which

  10. Material purification, crystal growth, and spectroscopy of Tm-doped KPb2Cl5 and KPb2Br5 for 2 μm photonic applications

    Science.gov (United States)

    Brown, E.; Kumi-Barimah, E.; Hömmerich, U.; Bluiett, A. G.; Trivedi, S. B.

    2014-05-01

    Results of the material purification, crystal growth, and optical characterization of Tm-doped KPb2Cl5 (KPC) and KPb2Br5 (KPB) for 2 μm photonic applications are presented. Undoped KPC and KPB were synthesized from ultra dry starting materials and purified through multi-pass translation in a zone-refinement system. 1 wt% of ultra-dry Tm-halides (TmCl3 or TmBr3) were added to the purified host materials and molten under bubbling of HCl or HBr gas, respectively. Tm: KPC and Tm: KPB crystals were subsequently grown using the Bridgman technique. The good optical quality of the resulting crystals was indicated by infrared transmissions as high as 70-75%. Under optical pumping, both crystals exhibited broad infrared emission bands centered at 1.82 μm with nearly exponential decay times ranging from 2-3 ms. Judd-Ofelt intensity parameters were calculated to determine the radiative lifetimes of the 3F4→3H6 Tm3+ transition. The optical absorption and emission cross-sections of Tm: KPC and Tm: KPB were determined using the McCumber theory. The investigated crystals were also evaluated as potential solid-state materials for optical cooling applications.

  11. Strongly visible-light responsive plasmonic shaped AgX:Ag (X = Cl, Br) nanoparticles for reduction of CO2 to methanol.

    Science.gov (United States)

    An, Changhua; Wang, Jizhuang; Jiang, Wen; Zhang, Meiyu; Ming, Xijuan; Wang, Shutao; Zhang, Qinhui

    2012-09-21

    Plasmonic shaped AgX:Ag (X = Cl, Br) nanoparticles have been synthesized by a facile and versatile glycerol-mediated solution route. The as-prepared AgX:Ag nanoparticles exhibit regular shapes, i.e., cube-tetrapod-like AgCl:Ag nanoparticles and AgBr:Ag nanoplates. Compared with the pristine AgX, AgX:Ag nanocomposites display stronger absorption in the visible region due to the surface plasmon resonance of silver nanoparticles. The calculation of bandgaps and band positions indicates the as-achieved AgX:Ag nanoparticles can be used as a class of potential photocatalyst for the reduction of CO(2). For example, reduction of CO(2) under visible light irradiation with the assistance of the anisotropic AgX:Ag nanoparticles yields as much as 100 μmol methanol in the products. Furthermore, the AgX:Ag nanoparticles can maintain its structure and activity after 3 runs of reactions. Therefore, the present route opens an avenue to acquire plasmonic photocatalysts for conversion of CO(2) into useful organic compounds.

  12. New approach to the fast screening of plant oil samples for F-, Cl-, Br- and S-organic compounds on the trace level.

    Science.gov (United States)

    Chivarzin, M E; Revelsky, I A; Nikoshina, A V; Buldyzkova, A N; Chepeliansky, D A; Revelsky, A I; Buriak, A K

    2016-04-01

    The fast method of the simultaneous determination of F(-), Cl(-), Br(-) and SO4(2-) anions in the deionized water on the trace level by ion chromatography using thorough cleaning of respective water containers, 10 μM NaHCO3 water solution as eluent, short Metrohm (50 × 4 mm) separation column and a large water volume injection is proposed. Calculated detection limits are 10(-9)-10(-8)% depending on the element. The method for the fast screening of plant oil samples for the total fluorine-, chlorine-, bromine- and sulfur-organic compounds content (calculated for the respective elements) on the trace level is developed. It is based on the high temperature combustion of oil sample in oxygen flow, absorption of the conversion products in deionized water and whole absorbate volume analysis for F(-), Cl(-), Br(-) and SO4(2-) anions, corresponding to the respective elements, using the developed method of these anions analysis by ion chromatography. The samples of soya, olive, sunflower and cotton seed oil were analyzed. The method detection limits (for 1mg sample) were 2 × 10(-6)%, 2 × 10(-6)%, 5 × 10(-6)% and 5 × 10(-6)% for fluorine, chlorine, bromine and sulfur, respectively. The relative standard deviation was ≤ 15%. The method gives the compressed information about the total content of all target and nontarget fluorine-, chlorine-, bromine- and sulfur-organic compounds in plant oils.

  13. Structures, properties and nature of DMSO-XY (XY=ClF and BrF) complexes: redshift and blueshift of S=O stretch.

    Science.gov (United States)

    Li, Qing-Zhong; Xu, Wen-Rui; Li, Ran; Liu, Xiao-Feng; Li, Wen-Zuo; Cheng, Jian-Bo

    2012-11-01

    The DMSO-XY (XY=ClF and BrF) complexes have been investigated with quantum chemical calculations. In general, two minima complexes were found, one with an O···X halogen bond and the other one with a S···X halogen bond. The former is more stable than the latter. Additionally, one first order saddle point complex was also observed. The interaction energies in the S complexes suffer a prominent influence from the calculation methods. At the CCSD(T)/aug-cc-pVDZ level, the interaction energies are calculated to be -9.19 and -12.73 kcal/mol for the Cl and Br global minima, respectively. Both complexes have also been evidenced to be stable at room temperature. The SO stretch vibration exhibits a red shift at the global minimum but a blue shift at the local minimum, whereas the CSC and CH stretch vibrations move to high frequency in both cases. The energy decomposition analyses indicate that the electrostatic interaction plays a dominant role in stabilizing these halogen-bonded complexes.

  14. Relevance of weak intermolecular forces on the supramolecular structure of free or DMSO solvated 5-(4-X-benzylidene)rhodanines (X = F, Cl, Br, I)

    Science.gov (United States)

    Casas, José S.; Castaño, M. Victoria; Couce, María D.; Sánchez, Agustín; Sordo, José; Torres, M. Dolores; Vázquez, Saulo A.; Vázquez-López, Ezequiel M.

    2016-09-01

    The rhodanines of the title (Xp-Rhod, X = F, Cl, Br, I) were synthesized and characterized in solid state and in solution. The crystal structures of the four compounds show different supramolecular organizations. In the F-, Cl- and Br-derivatives, a R22(8) (CSNH)2 ring forms via Nsbnd H⋯S hydrogen bonds between two neighbouring molecules to give dimers. The I-derivative is also dimeric, but exhibits R22(8) (CONH)2 rings. The two type of dimers are associated in a variety of structures through hydrogen bonding, π-stacking, Csbnd H⋯π interactions and halogen bonding. These interactions were analysed from a crystallographic point of view and their relative relevance was explored using DFT calculations. The effect produced on all these interactions by the incorporation of DMSO molecules to the lattice was analysed by comparing the crystal structures of Xp-Rhod compounds and those of corresponding Xp-RhodṡDMSO solvates.

  15. Synthesis, Crystal Structure and Characterization of α-(1-Benzimidazolyl)-hypnone Cobalt(Ⅱ) Complex:[CoCl(C7H5N2CH2COPh)4]Br

    Institute of Scientific and Technical Information of China (English)

    JIAN Fang-fang; SUN Ping-ping; XIAO Hai-lian; ZHAO Pu-su

    2005-01-01

    The crystal structure of [CoCl(C7H5N2CH2COPh)4]Br has been determined by means of X-ray crystallography. The molecular structure consists of a discrete [CoCl(C7H5N2CH2COPh)4]+ cation and one Br- anion. In the [CoCl(C7H5N2CH2COPh)4]+ cation, the coordination geometry of the central Co atom is square-pyramidal with four tertiary N atoms of benzimidazole from four α-(benzimidazol-1-yl)-hypnone ligands in the basal position and one chloride anion in the apical position. In the solid state, [CoCl(C7H5N2CH2COPh)4]+ and Br- anion possess intermolecular and intramolecular interactions, which stabilize the crystal structure. The characterization of the title compound were also carried out by using elemeutal analysis, FTIR, UV spectrometries and TG-DSC.

  16. Interacting spin-1/2 tetrahedral system Cu2Te2O5X2 (X = Cl, Br)

    DEFF Research Database (Denmark)

    Jensen, Jens

    2009-01-01

    , 064422 (2006)]. The calculated excitation spectra show many similarities with the experimental neutron-scattering results. Close to a magnetic Bragg point at 2 K, the theory predicts the presence of a quasielastic phason mode and an inelastic amplitude mode at about 0.6 meV. This is in qualitative...... agreement with experimental observations of Prša et al., but the amplitude mode is observed at the much higher energy of about 2.5 meV. This discrepancy is puzzling since the tetrahedral Cu-spin system, in any other respect, behaves as a system of large local spins coupled with each other in a three......-dimensional fashion. Preliminary model calculations for the Cu2Te2O5Br2 system lead to the same conclusion. Udgivelsesdato: 7. Januar...

  17. Reaction of allene esters with Selectfluor/TMSX (X = I, Br, Cl and Selectfluor/NH4SCN: Competing oxidative/electrophilic dihalogenation and nucleophilic/conjugate addition

    Directory of Open Access Journals (Sweden)

    A. Srinivas Reddy

    2015-09-01

    Full Text Available Reaction of benzyl and ethyl allenoates with TMSX (X = I, Br, Cl and with NH4SCN were investigated in MeCN, DMF, and in imidazolium ionic liquids [BMIM][NTf2] and [BMIM][PF6] as solvent, in the presence and absence of Selectfluor. Comparative product analysis studies demonstrate that the ability of Selectflour to promote oxidative/electrophilic dihalogenation/dithiocyanation with TMSX/NH4SCN (as observed previously for 1-arylallenes is diminished in allenoates, most significantly in reactions with TMSCl, and essentially disappearing in reactions with NH4SCN, in favor of nucleophilic/conjugate addition. The study underscores the contrasting reactivity patterns in 1-arylallenes and allenoates toward electrophilic and nucleophilic additions in halofunctionalization with TMSX/Selectfluor and thiocyanation reactions with NH4SCN/Selectfluor. These competing pathways are influenced by the nature of the anion, allene structure, and the choice of solvent.

  18. Alpha-gamma discrimination by pulse shape in LaBr{sub 3}:Ce and LaCl{sub 3}:Ce

    Energy Technology Data Exchange (ETDEWEB)

    Crespi, F.C.L. [Universita di Milano, Dipartimento di Fisica, Via Celoria 16, 20133 Milano (Italy); INFN sez. of Milano Via Celoria 16, 20133 Milano (Italy); Camera, F. [Universita di Milano, Dipartimento di Fisica, Via Celoria 16, 20133 Milano (Italy); INFN sez. of Milano Via Celoria 16, 20133 Milano (Italy)], E-mail: camera@mi.infn.it; Blasi, N. [INFN sez. of Milano Via Celoria 16, 20133 Milano (Italy); Bracco, A. [Universita di Milano, Dipartimento di Fisica, Via Celoria 16, 20133 Milano (Italy); INFN sez. of Milano Via Celoria 16, 20133 Milano (Italy); Brambilla, S.; Million, B. [INFN sez. of Milano Via Celoria 16, 20133 Milano (Italy); Nicolini, R. [Universita di Milano, Dipartimento di Fisica, Via Celoria 16, 20133 Milano (Italy); INFN sez. of Milano Via Celoria 16, 20133 Milano (Italy); Pellegri, L. [Universita di Milano, Dipartimento di Fisica, Via Celoria 16, 20133 Milano (Italy); Riboldi, S.; Sassi, M. [Universita di Milano, Dipartimento di Fisica, Via Celoria 16, 20133 Milano (Italy); INFN sez. of Milano Via Celoria 16, 20133 Milano (Italy); Wieland, O. [INFN sez. of Milano Via Celoria 16, 20133 Milano (Italy); Quarati, F.; Owens, A. [Advanced Studies and Technology Preparation Division (SCI-PA), ESA/ESTEC Keplerlaan 1, 2201AZ Noordwijk (Netherlands)

    2009-04-21

    The line-shape of the signals from LaBr{sub 3}:Ce and LaCl{sub 3}:Ce detectors coupled to PM tubes were studied. The possibility of discriminating the type of interacting radiation was investigated making use of Pulse Shape Analysis (PSA) techniques. The study was performed measuring the self-activity present in lanthanum halide crystals in coincidence with {gamma}-rays in a HPGe crystal. A small but significant difference between {alpha}- and {gamma}-induced signals was directly observed for both the crystals. Using a simple PSA algorithm, it was possible to emphasize the differences in the pulse shape of {gamma}-rays and {alpha}-particles. This resulted in a rather clear identification of these two types of radiations.

  19. Theoretical study of the gas-phase SN2 reactions of X- with CH3OY (X, Y = Cl, Br, I)

    Science.gov (United States)

    Gai, Jing-Gang; Ren, Yi

    The gas-phase nucleophilic substitution reactions at saturated oxygen X- + CH3OY (X, Y D Cl, Br, I) have been investigated at the level of CCSD(T)/6-311+G(2df,p)//B3LYP/6-311+G(2df,p). The calculated results indicate that X- preferably attacks oxygen atom of CH3OY via a SN2 pathway. The central barriers and overall barriers are respectively in good agreement with both the predictions of Marcus equation and its modification, respectively. Central barrier heights (?HXY? and ?HYX?) correlate well with the charges (Q) of the leaving groups (Y), Wiberg bond orders (BO) and the elongation of the bonds (O―Y and O―X) in the transition structures.

  20. Ab initio design of CsSn(XxY 1−x3 (X and Y = Cl, Br, and I perovskites for photovoltaics

    Directory of Open Access Journals (Sweden)

    Arpan Krishna Deb

    2015-07-01

    Full Text Available Ab initio calculations on CsSnX3 perovskites and mixed halides CsSn(XxY 1−x3, X and Y = I, Cl, and Br, show that all of them have a direct band gap of ∼1 eV which can be tuned by varying the compositions of X and Y. The optimized supercells are tetragonal, orthorhombic or monoclinic. The top of the valence band arises from hybridization of Sn 4s and halogen p valence orbitals while the bottom of the conduction band has predominantly Sn p character. Similar to organo-metallic lead halides this is expected to facilitate p-p optical transitions that are highly favourable for photoabsorption. Our results suggest that these inorganic perovskites have the desired features to achieve high efficiency of photo-response with appropriate combination of halogens.

  1. Nature of the band gap of halide perovskites 3 (=CH3NH3, Cs; =Sn, Pb; =Cl, Br, I):First-principles calculations

    Institute of Scientific and Technical Information of China (English)

    袁野; 徐闰; 徐海涛; 洪峰; 徐飞; 王林军

    2015-01-01

    The electronic structures of cubic structure of ABX3(A=CH3NH3, Cs;B=Sn, Pb;X=Cl, Br, I) are analyzed by den-sity functional theory using the Perdew–Burke–Ernzerhof exchange–correlation functional and using the Heyd–Scuseria–Ernzerhof hybrid functional. The valence band maximum (VBM) is found to be made up by an antibonding hybridization of B s and X p states, whereas bands made up by theπ antibonding of B p and X p states dominates the conduction band minimum (CBM). The changes of VBM, CBM, and band gap with ion B and X are then systematically summarized. The natural band offsets of ABX3 are partly given. We also found for all the ABX3 perovskite materials in this study, the bandgap increases with an increasing lattice parameter. This phenomenon has good consistency with the experimental results.

  2. Using Halogens (Cl, Br, F, I) and Stable Isotopes of Water (δ18O, δ2H) to Trace Hydrological and Biogeochemical Processes in Prairie Wetlands

    Science.gov (United States)

    Levy, Z. F.; Lu, Z.; Mills, C. T.; Goldhaber, M. B.; Rosenberry, D. O.; Mushet, D.; Siegel, D. I.; Fiorentino, A. J., II; Gade, M.; Spradlin, J.

    2014-12-01

    Prairie pothole wetlands are ubiquitous features of the Great Plains of North America, and important habitat for amphibians and migratory birds. The salinity of proximal wetlands varies highly due to groundwater-glacial till interactions, which influence wetland biota and associated ecosystem functions. Here we use halogens and stable isotopes of water to fingerprint hydrological and biogeochemical controls on salt cycling in a prairie wetland complex. We surveyed surface, well, and pore waters from a groundwater recharge wetland (T8) and more saline closed (P1) and open (P8) basin discharge wetlands in the Cottonwood Lake Study Area (ND) in August/October 2013 and May 2014. Halogen concentrations varied over a broad range throughout the study area (Cl = 2.2 to 170 mg/L, Br = 13 to 2000 μg/L, F = biological mechanisms or weathering of shale from glacial till.

  3. Relaxed electric dipole moments of polar molecules interacting with a slow positron: H{sub 2}O and CH{sub 3}X (X=F, Cl, Br)

    Energy Technology Data Exchange (ETDEWEB)

    Assafrao, Denise; Mohallem, Jose R, E-mail: rachid@fisica.ufmg.b [Laboratorio de Atomos e Moleculas Especiais, Departamento de FIsica, ICEx, Universidade Federal de Minas Gerais, PO Box 702, 30123-970, Belo Horizonte, MG (Brazil)

    2010-08-14

    The variation in the electric dipole moments of H{sub 2}O, CH{sub 3}F, CH{sub 3}Cl and CH{sub 3}Br as their geometries relax due to interaction with a positron is evaluated. The results are in good agreement with a recently observed empirical dependence of the positron binding energy on molecular properties (Danielson et al 2009 J. Phys. B: At. Mol. Opt. Phys. 42 235203). For binding energies larger than 100 meV relaxation could alter significantly the analysis of the binding, but it is in the prospect of generating effective potentials for positron scattering by molecules that the effect can be more important.

  4. Two-dimensional rectangular tantalum carbide halides TaCX (X = Cl, Br, I): novel large-gap quantum spin Hall insulators

    Science.gov (United States)

    Zhou, Liujiang; Shi, Wujun; Sun, Yan; Shao, Bin; Felser, Claudia; Yan, Binghai; Frauenheim, Thomas

    2016-09-01

    Quantum spin Hall (QSH) insulates exist in special two-dimensional (2D) semiconductors, possessing the quantized spin-Hall conductance that are topologically protected from backscattering. Based on the first-principles calculations, we predict a novel family of QSH insulators in 2D tantalum carbide halides TaCX (X = Cl, Br, and I) with unique rectangular lattice and large direct energy gaps. The mechanism for 2D QSH effect originates from an intrinsic d-d band inversion in the process of chemical bonding. Further, stain and intrinsic electric field can be used to tune the electronic structure and enhance the energy gap. TaCX nanoribbon, which has the single-Dirac-cone edge states crossing the bulk band gap, exhibits a linear dispersion with a high Fermi velocity comparable to that of graphene. These 2D materials with considerable nontrivial gaps promise great application potential in the new generation of dissipationless electronics and spintronics.

  5. Halogen Bonding or Hydrogen Bonding between 2,2,6,6-Tetramethyl-piperidine-noxyl Radical and Trihalomethanes CHX3 (X=Cl, Br, I)

    Institute of Scientific and Technical Information of China (English)

    Xiao-ran Zhao; Xue Pang; Xiao-qing Yan; Wei-jun Jin

    2013-01-01

    The halogen and hydrogen bonding complexes between 2,2,6,6-tetramethylpiperidine-noxyl and trihalomethanes (CHX3,X=Cl,Br,I) are simulated by computational quantum chemistry.The molecular electrostatic potentials,geometrical parameters and interaction energy of halogen and hydrogen bonding complexes combined with natural bond orbital analysis are obtained.The results indicate that both halogen and hydrogen bonding interactions obey the order Cl<Br<I,and hydrogen bonding is stronger than the corresponding halogen bond ing.So,hydrogen bonding complexes should be dominant in trihalomethanes.However,it is possible that halogen bonding complex is competitive,even preponderant,in triiodomethane due to the similar interaction energy.This work might provide useful information on specific solvent effects as well as for understanding the mechanism of nitroxide radicals as a bioprobe to interact with the halogenated compounds in biological and biochemical fields.

  6. Evaluation of the levels of Br, Cl, K, Mg, Mn and V in Perna perna Mussels (Linnaeus, 1758: Mollusca, Bivalvia) collected in coast of Sao Paulo, Brazil

    Energy Technology Data Exchange (ETDEWEB)

    Seo, Daniele; Vasconcellos, Marina B.A.; Saiki, Mitiki; Catharino, Marilia G.M.; Moreira, Edson G., E-mail: danyseo@uol.com.br, E-mail: mbvascon@ipen.br, E-mail: mitiko@ipen.br, E-mail: mgcatharino@uol.com.br, E-mail: emoreira@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Sousa, Eduinetty C.P.M. de, E-mail: edvinett@usp.br [Universidade de Sao Paulo (IO/USP), Sao Paulo, SP (Brazil). Instituto Oceanografico. Laboratorio de Ecotoxicologia Marinha e Microfitobentos

    2013-07-01

    In this study the content of Br, Cl, K, Mg, Mn and V was evaluated in samples of Perna perna mussels collected in coastal regions of Sao Paulo (Ponta de Itaipu and Palmas Island, in Santos) subjected to anthropogenic contamination, to compare these values with those of mussels from reference site of Cocanha Beach (in Caraguatatuba). The mussels were collected seasonally from September 2008 to July 2009. They were cleaned, ground, homogenized, lyophilized and then analyzed by Instrumental Neutron Activation Analysis (INAA). The INAA procedure consisted in the irradiation of the samples and synthetic elemental standards for 8 and 10 s, under a thermal neutron flux of 6.6 x 10{sup 12} n cm{sup -2} s{sup -1} in the IEA-R1 nuclear research reactor. For quality control of analytical results, certified reference materials NIST 1566b Oyster Tissue and NIST 2876 Mussel Tissue were analyzed and their results indicated good accuracy. The ranges of concentrations (dry basis) of the elements obtained in mussels collected for the four seasons of the year were: 173.80 to 358.99 mg kg{sup -1} for Br; 45658 ± 1811 to 109166 ± 824 mg kg{sup -1} for Cl; 7043 ± 856 to 12506 ± 675 mg kg{sup -1} for K; 2774 ± 211 to 5691 ± 717 mg kg{sup -1} for Mg; 7.01 ± 0.30 to 29.74 ± 3.32 mg kg{sup -1} for Mn and 0.77 ± 0.02 to 3.43 ± 0.28 mg kg{sup -1} for V. The seasonal and spatial variations of these element concentrations were in this study. (author)

  7. Antiferromagnetism in a Family of S = 1 Square Lattice Coordination Polymers NiX2(pyz)2 (X = Cl, Br, I, NCS; pyz = Pyrazine).

    Science.gov (United States)

    Liu, Junjie; Goddard, Paul A; Singleton, John; Brambleby, Jamie; Foronda, Francesca; Möller, Johannes S; Kohama, Yoshimitsu; Ghannadzadeh, Saman; Ardavan, Arzhang; Blundell, Stephen J; Lancaster, Tom; Xiao, Fan; Williams, Robert C; Pratt, Francis L; Baker, Peter J; Wierschem, Keola; Lapidus, Saul H; Stone, Kevin H; Stephens, Peter W; Bendix, Jesper; Woods, Toby J; Carreiro, Kimberly E; Tran, Hope E; Villa, Cecelia J; Manson, Jamie L

    2016-04-01

    The crystal structures of NiX2(pyz)2 (X = Cl (1), Br (2), I (3), and NCS (4)) were determined by synchrotron X-ray powder diffraction. All four compounds consist of two-dimensional (2D) square arrays self-assembled from octahedral NiN4X2 units that are bridged by pyz ligands. The 2D layered motifs displayed by 1-4 are relevant to bifluoride-bridged [Ni(HF2)(pyz)2]EF6 (E = P, Sb), which also possess the same 2D layers. In contrast, terminal X ligands occupy axial positions in 1-4 and cause a staggered packing of adjacent layers. Long-range antiferromagnetic (AFM) order occurs below 1.5 (Cl), 1.9 (Br and NCS), and 2.5 K (I) as determined by heat capacity and muon-spin relaxation. The single-ion anisotropy and g factor of 2, 3, and 4 were measured by electron-spin resonance with no evidence for zero-field splitting (ZFS) being observed. The magnetism of 1-4 spans the spectrum from quasi-two-dimensional (2D) to three-dimensional (3D) antiferromagnetism. Nearly identical results and thermodynamic features were obtained for 2 and 4 as shown by pulsed-field magnetization, magnetic susceptibility, as well as their Néel temperatures. Magnetization curves for 2 and 4 calculated by quantum Monte Carlo simulation also show excellent agreement with the pulsed-field data. Compound 3 is characterized as a 3D AFM with the interlayer interaction (J⊥) being slightly stronger than the intralayer interaction along Ni-pyz-Ni segments (J(pyz)) within the two-dimensional [Ni(pyz)2](2+) square planes. Regardless of X, J(pyz) is similar for the four compounds and is roughly 1 K.

  8. Near-infrared to visible upconversion in Er3+ doped Cs3Lu2Cl9, Cs3Lu2Br9, and Cs3Y2I9 excited at 1.54 µm

    NARCIS (Netherlands)

    Lüthi, Stefan R.; Pollnau, Markus; Güdel, Hans U.; Hehlen, Markus P.

    1999-01-01

    A detailed study of upconversion processes in Cs3Er2X9 (X = Cl, Br, I) crystals and in the diluted systems Cs3Lu2Cl9:1% Er3+, Cs3Lu2Br9:1% Er3+, and Cs3Y2I9:1% Er3+ is presented. Efficient two-, three-, and four-step upconversion excitation along the sequence 4I15/2 4I13/2 4I9/2 4S3/2 2H9/2

  9. A Valence Bond Method Study for SN2 Reaction X-l+CH3Xr→XlCH3+X-r(Xl=Xr=F, Cl, Br, I)%SN2反应X-l+CH3XrXlCH3+X-r(Xl=Xr=F, Cl, Br, I)的价键方法研究

    Institute of Scientific and Technical Information of China (English)

    陈衍芬; 宋凌春; 吴玮; 张乾二

    2003-01-01

    应用最近发展的价键组态相互作用(VBCI)方法计算了SN2反应X-l+CH3Xr→XlCH3+X-r(Xl=Xr=F, Cl, Br, I)的反应能垒和价键相关参数. 计算结果表明, VBCI能垒与采用分子轨道理论的CCSD(T)方法计算的能垒相一致. 讨论了SN2反应的反应参数.

  10. Coordination Chemistry of Diiodine and Implications for the Oxidation Capacity of the Synergistic Ag(+) /X2 (X=Cl, Br, I) System.

    Science.gov (United States)

    Malinowski, Przemysław J; Himmel, Daniel; Krossing, Ingo

    2016-08-01

    The synergistic Ag(+) /X2 system (X=Cl, Br, I) is a very strong, but ill-defined oxidant-more powerful than X2 or Ag(+) alone. Intermediates for its action may include [Agm (X2 )n ](m+) complexes. Here, we report on an unexpectedly variable coordination chemistry of diiodine towards this direction: (A)Ag-I2 -Ag(A), [Ag2 (I2 )4 ](2+) (A(-) )2 and [Ag2 (I2 )6 ](2+) (A(-) )2 ⋅(I2 )x≈0.65 form by reaction of Ag(A) (A=Al(OR(F) )4 ; R(F) =C(CF3 )3 ) with diiodine (single crystal/powder XRD, Raman spectra and quantum-mechanical calculations). The molecular (A)Ag-I2 -Ag(A) is ideally set up to act as a 2 e(-) oxidant with stoichiometric formation of 2 AgI and 2 A(-) . Preliminary reactivity tests proved this (A)Ag-I2 -Ag(A) starting material to oxidize n-C5 H12 , C3 H8 , CH2 Cl2 , P4 or S8 at room temperature. A rough estimate of its electron affinity places it amongst very strong oxidizers like MF6 (M=4d metals). This suggests that (A)Ag-I2 -Ag(A) will serve as an easily in bulk accessible, well-defined, and very potent oxidant with multiple applications.

  11. ATONISHING [CO2SO3H]-: CARBONATO AND SULFITO NEW ADDUCTS DERIVING FROM THE INTERACTIONS BETWEEN R4NCO2SO3H (R=Et, Me AND HgX2, SnX4 (X=Cl, Br, SbCl5

    Directory of Open Access Journals (Sweden)

    DINORA DE BARROS

    2013-12-01

    Full Text Available In ethanol, a C-S cleavage occurs in final products on allowing R4NCO2SO3H – R = Me, Et - to react with HgX2, SnX4 (M = Hg, X= Cl, Br, leading to carbonate and sulfite adducts and complexes ,infrared study of which have been carried out, then structures suggested on the basis of spectroscopic data. When (Me4NCO2SO3H is allowed to react with SbCl5, HgX2 (X = Cl, Br, sulfite adducts were obtained, studied by infrared. The suggested structures are discrete, the sulfite anion behaving as a bidentate ligand.

  12. Ring-strain release in neutral and dicationic 7,8,17,18-tetrabromo-5,10,15,20-tetraphenylporphyrin: crystal structures of C44H26Br4N4 and C44H28Br4N42+·2ClO4−·3CH2Cl2

    Directory of Open Access Journals (Sweden)

    W. Robert Scheidt

    2016-06-01

    Full Text Available Two porphyrin complexes were studied to determine the effects of protonation on ring deformation within the porphyrin. The porphyrin 7,8,17,18-tetrabromo-5,10,15,20-tetraphenylporphyrin, C44H26Br4N4, was selected because the neutral species is readily doubly protonated to yield a dication, which was crystallized here with perchlorate counter-ions as a dichloromethane trisolvate, C44H28Br4N42+·2ClO4−·3CH2Cl2. The centrosymmetric neutral species is observed to have a mild `ruffling' of the pyrrole rings and is essentially planar throughout; intramolecular N—H...N hydrogen bonds occur. In contrast, the dication exhibits considerable deformation, with the pyrrole rings oriented well out of the plane of the porphyrin, resulting in a `saddle' conformation of the ring. The charged species forms N—H...O hydrogen bonds to the perchlorate anions, which lie above and below the plane of the porphyrin ring. Distortions to the planarity of the pyrrole rings in both cases are very minor. The characterization of the neutral species represents a low-temperature redetermination of the previous room-temperature analyses [Zou et al. (1995. Acta Cryst. C51, 760–761; Rayati et al. (2008. Polyhedron, pp. 2285–2290], which showed disorder and physically unrealistic displacement parameters.

  13. Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M = Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic Superexchange Interactions.

    Science.gov (United States)

    Reger, Daniel L; Pascui, Andrea E; Foley, Elizabeth A; Smith, Mark D; Jezierska, Julia; Wojciechowska, Agnieszka; Stoian, Sebastian A; Ozarowski, Andrew

    2017-03-06

    A series of monochloride-bridged, dinuclear metallacycles of the general formula [M2(μ-Cl)(μ-L)2](ClO4)3 have been prepared using the third-generation, ditopic bis(pyrazolyl)methane ligands L = m-bis[bis(1-pyrazolyl)methyl]benzene (Lm), M = Cu(II), Zn(II), and L = m-bis[bis(3,5-dimethyl-1-pyrazolyl)methyl]benzene (Lm*), M = Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II). These complexes were synthesized from the direct reactions of M(ClO4)2·6H2O, MCl2, and the ligand, Lm or Lm*, in the appropriate stoichiometric amounts. Three analogous complexes of the formula [M2(μ-Cl)(μ-L)2](BF4)3, L = Lm, M = Cu(II), and L = Lm*, M = Co(II), Cu(II), were prepared from the reaction of [M2(μ-F)(μ-L)2](BF4)3 and (CH3)3SiCl. The bromide-bridged complex [Cu2(μ-Br)(μ-Lm*)2](ClO4)3 was prepared by the first method. Three acyclic complexes, [Co2(μ-Lm)μ-Cl4], [Co2(μ-Lm*)Cl4], and [Co2(μ-Lm*)Br4], were also prepared. The structures of all [M2(μ-X)(μ-L)2](3+) (X = Cl(-), Br(-)) complexes have two ditopic bis(pyrazolyl)methane ligands bridging two metals in a metallacyclic arrangement. The fifth coordination site of the distorted trigonal bipyramidal metal centers is filled by a bridging halide ligand that has an unusual linear or nearly linear M-X-M angle. The NMR spectra of [Zn2(μ-Cl)(μ-Lm*)2](ClO4)3 and especially [Cd2(μ-Cl)(μ-Lm*)2](ClO4)3 demonstrate that the metallacycle structure is maintained in solution. Solid state magnetic susceptibility data for the copper(II) compounds show very strong antiferromagnetic exchange interactions, with -J values of 536 cm(-1) for [Cu2(μ-Cl)(μ-Lm)2](ClO4)3·xCH3CN, 720 cm(-1) for [Cu2(μ-Cl)(μ-Lm*)2](ClO4)3, and 945 cm(-1) for [Cu2(μ-Br)(μ-Lm*)2](ClO4)3·2CH3CN. Smaller but still substantial antiferromagnetic interactions are observed with other first row transition metals, with -J values of 98 cm(-1) for [Ni2(μ-Cl)(μ-Lm*)2](ClO4)3, 55 cm(-1) for [Co2(μ-Cl)(μ-Lm*)2](ClO4)3, and 34 cm(-1) for [Fe2(μ-Cl)(μ-Lm*)2](ClO4

  14. Halogen-π Interactions between Benzene and X2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T).

    Science.gov (United States)

    Youn, Il Seung; Kim, Dong Yeon; Cho, Woo Jong; Madridejos, Jenica Marie L; Lee, Han Myoung; Kołaski, Maciej; Lee, Joonho; Baig, Chunggi; Shin, Seung Koo; Filatov, Michael; Kim, Kwang S

    2016-11-23

    Various types of interactions between halogen (X) and π moiety (X-π interaction) including halogen bonding play important roles in forming the structures of biological, supramolecular, and nanomaterial systems containing halogens and aromatic rings. Furthermore, halogen molecules such as X2 and CX4 (X = Cl/Br) can be intercalated in graphite and bilayer graphene for doping and graphene functionalization/modification. Due to the X-π interactions, though recently highly studied, their structures are still hardly predictable. Here, using the coupled-cluster with single, double, and noniterative triple excitations (CCSD(T)), the Møller-Plesset second-order perturbation theory (MP2), and various flavors of density functional theory (DFT) methods, we study complexes of benzene (Bz) with halogen-containing molecules X2 and CX4 (X = Cl/Br) and analyze various components of the interaction energy using symmetry adapted perturbation theory (SAPT). As for the lowest energy conformers (S1), X2-Bz is found to have the T-shaped structure where the electropositive X atom-end of X2 is pointing to the electronegative midpoint of CC bond of the Bz ring, and CX4-Bz has the stacked structure. In addition to this CX4-Bz (S1), other low energy conformers of X2-Bz (S2/S3) and CX4-Bz (S2) are stabilized primarily by the dispersion interaction, whereas the electrostatic interaction is substantial. Most of the density functionals show noticeable deviations from the CCSD(T) complete basis set (CBS) limit binding energies, especially in the case of strongly halogen-bonded conformers of X2-Bz (S1), whereas the deviations are relatively small for CX4-Bz where the dispersion is more important. The halogen bond shows highly anisotropic electron density around halogen atoms and the DFT results are very sensitive to basis set. The unsatisfactory performance of many density functionals could be mainly due to less accurate exchange. This is evidenced from the good performance by the dispersion

  15. Structural, spectroscopic, and multiconfigurational quantum chemical investigations of the electron-rich metal-metal triple-bonded Tc(2)X(4)(PMe(3))(4) (X = Cl, Br) complexes.

    Science.gov (United States)

    Poineau, Frederic; Forster, Paul M; Todorova, Tanya K; Gagliardi, Laura; Sattelberger, Alfred P; Czerwinski, Kenneth R

    2010-07-19

    The compounds Tc(2)Cl(4)(PMe(3))(4) and Tc(2)Br(4)(PMe(3))(4) were formed from the reaction between (n-Bu(4)N)(2)Tc(2)X(8) (X = Cl, Br) and trimethylphosphine. The Tc(II) dinuclear species were characterized by single-crystal XRD, UV-visible spectroscopy, and cyclic voltammetry techniques, and the results are compared to those obtained from density functional theory and multiconfigurational (CASSCF/CASPT2) quantum chemical studies. The compound Tc(2)Cl(4)(PMe(3))(4) crystallizes in the monoclinic space group C2/c [a = 17.9995(9) A, b = 9.1821(5) A, c = 17.0090(9) A, beta = 115.4530(10) degrees ] and is isostructural to M(2)Cl(4)(PMe(3))(4) (M = Re, Mo, W) and to Tc(2)Br(4)(PMe(3))(4). The metal-metal distance (2.1318(2) A) is similar to the one found in Tc(2)Br(4)(PMe(3))(4) (2.1316(5) A). The calculated molecular structures of the ground states are in excellent agreement with the structures determined experimentally. Calculations of effective bond orders for Tc(2)X(8)(2-) and Tc(2)X(4)(PMe(3))(4) (X = Cl, Br) indicate stronger pi bonds in the Tc(2)(4+) core than in Tc(2)(6+) core. The electronic spectra were recorded in benzene and show a series of low intensity bands in the range 10 000-26 000 cm(-1). Assignment of the bands as well as computing their excitation energies and intensities were performed at both TD-DFT and CASSCF/CASPT2 levels of theory. Calculations predict that the lowest energy band corresponds to the delta* --> sigma* transition, the difference between calculated and experimental values being 228 cm(-1) for X = Cl and 866 cm(-1) for X = Br. The next bands are attributed to delta* --> pi*, delta --> sigma*, and delta --> pi* transitions. The cyclic voltammograms exhibit two reversible waves and indicate that Tc(2)Br(4)(PMe(3))(4) exhibits more positive oxidation potentials than Tc(2)Cl(4)(PMe(3))(4.) This phenomenon is discussed and ascribed to stronger metal (d) to halide (d) back bonding in the bromo complex. Further analysis indicates that Tc

  16. Chaos in the classical mechanics of bound and quasi-bound HX-4He complexes with X = F, Cl, Br, CN.

    Science.gov (United States)

    Gamboa, Antonio; Hernández, Henar; Ramilowski, Jordan A; Losada, J C; Benito, R M; Borondo, F; Farrelly, David

    2009-10-01

    The classical dynamics of weakly bound floppy van der Waals complexes have been extensively studied in the past except for the weakest of all, i.e., those involving He atoms. These complexes are of considerable current interest in light of recent experimental work focussed on the study of molecules trapped in small droplets of the quantum solvent (4)He. Despite a number of quantum investigations, details on the dynamics of how quantum solvation occurs remain unclear. In this paper, the classical rotational dynamics of a series of van der Waals complexes, HX-(4)He with X = F, Cl, Br, CN, are studied. In all cases, the ground state dynamics are found to be almost entirely chaotic, in sharp contrast to other floppy complexes, such as HCl-Ar, for which chaos sets in only at relatively high energies. The consequences of this result for quantum solvation are discussed. We also investigate rotationally excited states with J = 1 which, except for HCN-(4)He, are actually resonances that decay by rotational pre-dissociation.

  17. Enhanced surface modification engineering (H, F, Cl, Br, and NO{sub 2}) of CdS nanowires with and without surface dangling bonds

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Yijie; Xing, Huaizhong, E-mail: xinghz@dhu.edu.cn; Lu, Aijiang; Wang, Chunrui; Xu, Xiaofeng [Department of Applied Physics and State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Donghua University, Ren Min Road 2999, Songjiang District, Shanghai 201620 (China); Huang, Yan; Chen, Xiaoshuang, E-mail: jqwang@ee.ecnu.edu.cn, E-mail: xschen@mail.sitp.ac.cn [National Lab. of Infrared Physics, Shanghai Institute for Technical Physics, Chinese Academy of Science, 500 Yu Tian Road, Shanghai 200083 (China); Wang, Jiqing, E-mail: jqwang@ee.ecnu.edu.cn, E-mail: xschen@mail.sitp.ac.cn [Key Laboratory of Polarized Materials and Devices, East China Normal University, Shanghai 200062 (China)

    2015-08-07

    Semiconductor nanowires (NWs) can be applied in gas sensing and cell detection, but the sensing mechanism is not clearly understood. In this study, surface modification effect on the electronic properties of CdS NWs for different diameters with several species (H, F, Cl, Br, and NO{sub 2}) is investigated by first principles calculations. The surface dangling bonds and halogen elements are chosen to represent the environment of the surface. Halogen passivation drastically changes the band gaps due to the strong electronegativity and the energy level of halogen atoms. Density of states analysis indicates that valence band maximum (VBM) of halogen-passivated NWs is formed by the p states of halogen atoms, while VBM of H-passivated NWs is originated from Cd 4d and S 3p orbitals. To illustrate that surface modification can be applied in gas sensing, NO{sub 2}-absorbed NWs with different coverage are calculated. Low coverage of NO{sub 2} introduces a deep p-type dopant-like level, while high coverage introduces a shallow n-type dopant-like level into the band structure. The transformation is due to that at low coverage the adsorption is chemical while at high coverage is physical. These findings might promote the understanding of surface modification effect and the sensing mechanism of NWs as gas sensors.

  18. Light-Induced Bistability in Iron(III) Spin-Transition Compounds of 5 X-Salicylaldehyde Thiosemicarbazone (X=H, Cl, Br).

    Science.gov (United States)

    Yemeli, Eddy W T; Blake, Graeme R; Douvalis, Alexios P; Bakas, Thomas; Alberda van Ekenstein, Gert O R; van Koningsbruggen, Petra J

    2010-10-19

    The iron(III) spin-crossover compounds [Fe(Hthsa)(thsa)]⋅H2 O (1), [Fe(Hth5Clsa)(th5Clsa)2 ]⋅H2 O (2), and [Fe(Hth5Brsa)(th5Brsa)2 ]⋅H2 O (3) (H2 thsa=salicylaldehyde thiosemicarbazone, H2 th5Clsa=5-chlorosalicylaldehyde thiosemicarbazone, and H2 th5Brsa=5-bromosalicylaldehyde thiosemicarbazone) have been synthesized and their spin-transition properties investigated by magnetic susceptibility, Mössbauer spectroscopy, and differential scanning calorimetry measurements. The three compounds exhibit an abrupt spin transition with a thermal hysteresis effect. The more polarizable the substituent on the salicylaldehyde moiety, the more complete is the transition at room temperature with an increased degree of cooperativity. The molecular structures of 1 and 2 in the high-spin state are revealed. The occurrence of the light-induced excited-spin-state trapping phenomenon appears to be dependent on the substituent incorporated into the 5-position of the salicylaldehyde subunit. Whereas the compounds with an electron-withdrawing group (-Br or -Cl) exhibit light-induced trapped excited high-spin states with great longevity of metastability, the halogen-free compound does not, even though strong intermolecular interactions (such as hydrogen-bonding networks and π stacking) operate in the system. For compound 2, the surface level of photoconversion is less than 35 %. In contrast, compound 3 displays full photoexcitation.

  19. Preparation of highly dispersed Ru-Sn bimetallic supported catalysts from the single source precursors Cp(PPh32Ru-SnX3 (X = Cl or Br

    Directory of Open Access Journals (Sweden)

    Ana Cláudia Bernardes Silva

    2003-06-01

    Full Text Available In this work highly dispersed Ru-Sn bimetallic catalysts have been prepared from organobimetallic Cp(PPh32Ru-SnX3 (X = Cl or Br complexes. These single source precursors can be easily impregnated in high surface area supports, such as activated carbon and sol-gel SiO2, and upon controlled thermal treatment the ligands are released as volatile products resulting in the formation of the bimetallic system Ru-Sn. Catalytic reactions, such as hydrodechlorination of CCl4 and chlorobenzene and TPR (Temperature Programmed Reduction experiments carried out with these RuSn catalysts suggested a strong interaction between Ruthenium and Tin. Mössbauer measurements showed that these materials when exposed to air are immediately oxidized to form Sn (IV. It was shown that upon controlled reduction conditions with H2 it is possible to reduce selectively Sn to different oxidation states and different phases. The Sn oxidation state showed significant effect on the catalytic hydrogenation of 1,5-cyclooctadiene. The use of these single source precursors with a controlled decomposition/reduction procedure allows the preparation of unique catalysts with an intimate interaction between the components ruthenium and tin and the possibility of varying the Sn oxidation state around the Ru metal.

  20. A Study of Acid-Base Equilibria in Acetonitrile Systems of 2-Halo(Cl,Br,I-4-nitropicoline(3,5,6 N-oxides

    Directory of Open Access Journals (Sweden)

    Lech Chmurzynski

    1999-03-01

    Full Text Available An attempt has been made to determine potentiometrically (1 acid dissociation constants of cations obtained by protonation of nine trisubstituted pyridine N-oxides, namely 2-halo(Cl, Br and I-4-nitropicoline N-oxides with the methyl group at positions 3, 5, and 6, as well as (2 the cationic homoconjugation constants of these cationic acids with conjugated N-oxides in acetonitrile. On the basis of the substitution effect, variations of the acid dissociation constants of the trisubstituted pyridine N-oxide cations are discussed. The determined pKa values of the protonated 2-halo-4-nitropicoline N-oxides are compared with the previously determined equilibrium constants of the cationic acids conjugated with the mono- and disubstituted pyridine N-oxides in acetonitrile. Further, based on the pKa values of the protonated 2-halo-4-nitropicoline N-oxides in acetonitrile, supplemented with correlations between pKa’s of the protonated mono- and disubstituted pyridine N-oxides in acetonitrile and water, the pKa's of the acids conjugated with the trisubstituted N-oxides studied in aqueous solutions have been estimated. Moreover, it has been concluded that the cationic homoconjugation constants cannot be determined by potentiometric titration in acetonitrile solutions of the 2-halo-4-nitropicoline N-oxide systems.

  1. Origin of selenium-gold interaction in F2CSe⋯AuY (Y = CN, F, Cl, Br, OH, and CH3): Synergistic effects.

    Science.gov (United States)

    Guo, Xin; Yang, Yu-Ping; Li, Qing-Zhong; Li, Hai-Bei

    2016-03-21

    Selenium-gold interaction plays an important role in crystal materials, molecular self-assembly, and pharmacochemistry involving gold. In this paper, we unveiled the mechanism and nature of selenium-gold interaction by studying complexes F2CSe⋯AuY (Y = CN, F, Cl, Br, OH, and CH3). The results showed that the formation of selenium-gold interaction is mainly attributed to the charge transfer from the lone pair of Se atom to the Au-Y anti-bonding orbital. Energy decomposition analysis indicated that the polarization energy is nearly equivalent to or exceeds the electrostatic term in the selenium-gold interaction. Interestingly, the chalcogen-gold interaction becomes stronger with the increase of chalcogen atomic mass in F2CX⋯AuCN (X = O, S, Se, and Te). The cyclic ternary complexes are formed with the introduction of NH3 into F2CSe⋯AuY, in which selenium-gold interaction is weakened and selenium-nitrogen interaction is strengthened due to the synergistic effects.

  2. Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl~+

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The calculations on the potential energy curves and spectroscopic constants of the ground and low-lying excited states of BrCl+,one of the important molecular ions in environment science,have been performed by using the multireference configuration interaction method at high level of theory in quantum chemistry.Through analyses of the effects of the spin-orbit coupling interaction on the elec-tronic structures and spectroscopic properties,the multiconfiguration characteristic of the X2Π ground state and low-lying excited states was established.The spin-orbit coupling splitting energy of the X2 Π ground state was calculated to be 1814 cm-1,close to the experimental value 2070 cm-1.The spin-orbit coupling splitting energy of the 2Π(Ⅱ) exited state was predicted to be 766 cm-1.The transition dipole moments and Frank-Condon factors of the 3/2(Ⅲ)-X3/2 and 1/2(Ⅲ)-1/2(I) transitions were estimated,and the radiative lifetimes of the two transitions were briefly discussed.

  3. Influence of the reduced dimensionality on the thermodynamical and electrical properties of photosensitive BiOX (X = Cl, Br, and I) semiconductors

    Science.gov (United States)

    Lotnyk, D.; Komanický, V.; Feher, A.; Bunda, V.

    2016-12-01

    The influence of the layered structure on the temperature dependencies of the specific heat, thermal conductivity, and electric resistivity of photosensitive bismuth oxyhalides BiOX (X = Cl, Br and I) single crystals were investigated in the temperature range 2 K ≤ T ≤ 300 K. The low temperature specific heat data for BiOX demonstrated the presence of two-dimensional behavior with increased anisotropy for the BiOI sample. Moreover, the thermal conductivity values for BiOI are three times higher than for BiOCl and BiOBr, and this observation is consistent with increased anisotropy arising from the contribution of optical out-of-plane phonons. The influence of green (λ = 532 nm) and red (λ = 640 nm) laser excitations on the electrical conductivity properties has been investigated. Each photoconductivity curve reveals transitions from low to high sensitivity. The depletion temperature region for BiOX single crystals corresponds to the peak in temperature dependence of the charge carrier mobility.

  4. Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl+

    Institute of Scientific and Technical Information of China (English)

    WANG MingWei; WANG BingWu; CHEN ZhiDa

    2008-01-01

    The calculations on the potential energy curves and spectroscopic constants of the ground and low-lying excited states of BrCl+, one of the important molecular ions in environment science, have been performed by using the multireference configuration interaction method at high level of theory in quantum chemistry. Through analyses of the effects of the spin-orbit coupling interaction on the electronic structures and spectroscopic properties, the multiconfiguration characteristic of the X2∏ ground state and low-lying excited states was established. The spin-orbit coupling splitting energy of the X2∏ ground state was calculated to be 1814 cm-1, close to the experimental value 2070 cm-1. The spin-orbit coupling splitting energy of the 2∏(Ⅱ) exited state was predicted to be 766 cm-1. The transition dipole moments and Frank-Condon factors of the 3/2(Ⅲ)-X3/2 and 1/2(Ⅲ)-1/2(Ⅰ) transitions were estimated, and the radiative lifetimes of the two transitions were briefly discussed.

  5. Efficient syntheses of 5-X-B(10)H(13) Halodecaboranes via the photochemical (X = I) and/or base-catalyzed (X = Cl, Br, I) isomerization reactions of 6-X-B(10)H(13).

    Science.gov (United States)

    Ewing, William C; Carroll, Patrick J; Sneddon, Larry G

    2010-02-15

    High yield syntheses of the 5-X-B(10)H(13) (5X) halodecaboranes have been achieved through the photochemical (X = I) or base-catalyzed (X = Cl, Br, I) isomerization reactions of their 6-X-B(10)H(13) (6X) isomers. 5I was obtained in 80% isolated yield upon the UV photolysis of 6I. Treatment of 6X (X = Cl, Br, I) with catalytic amounts of triethylamine at 60 degrees C led to the formation of 78:22 (Cl), 82:18 (Br), and 86:14 (I) ratio 5X/6X equilibrium mixtures. The 5X isomers were then separated from these mixtures by selective crystallization (Br and I) or column chromatography (Cl), with the supernatant mixtures in each case then subjected to another round of isomerization/separation to harvest a second crop of 5X. The combined isolated yields of pure products after two cycles were 71% 5-Cl-B(10)H(13), 83% 5-Br-B(10)H(13), and 68% 5-I-B(10)H(13). The previously proposed structures of 5-Br-B(10)H(13) and 5-I-B(10)H(13) were crystallographically confirmed. Deprotonation of 6X and 5X with 1,8-bis(dimethylamino)naphthalene (PS) resulted in the formation of [PSH(+)][6X(-)] and [PSH(+)][5X(-)]. Density functional theory-gauge-independent atomic orbital (DFT/GIAO) calculations and crystallographic determinations of [PSH(+)][6Cl(-)] and [PSH(+)][6Cl(-)] confirmed bridge-deprotonation at a site adjacent to the halogen-substituted borons. NMR studies of the 6-Br-B(10)H(13) isomerization induced by stoichiometric amounts of PS showed that following initial deprotonation to form 6-Br-B(10)H(12)(-), isomerization occurred at 60 degrees C to form an equilibrium mixture of 6-Br-B(10)H(12)(-) and 5-Br-B(10)H(12)(-). DFT calculations also showed that the observed 5-X-B(10)H(13)/6-X-B(10)H(13) equilibrium ratios in the triethylamine-catalyzed reactions were consistent with the energetic differences of the 5-X-B(10)H(12)(-) and 6-X-B(10)H(12)(-) anions. These results strongly support a mechanistic pathway for the base-catalyzed 6X to 5X conversions involving the formation and

  6. NMR espectroscopic parameters of HX and Si (Sn)X{sub 4} (X = H, F, Cl, Br and I) and SnBr{sub 4-n}I{sub n} model compounds

    Energy Technology Data Exchange (ETDEWEB)

    Maldonado, Alejandro F.; Gimenez, Carlos A. [Physics Department, Natural and Exact Science Faculty, Northeastern University of Argentina and Institute of Modelling and Innovation on Technology, IMIT Avda Libertad 5460, W3404AAS Corrientes (Argentina); Aucar, Gustavo A., E-mail: gaa@unne.edu.ar [Physics Department, Natural and Exact Science Faculty, Northeastern University of Argentina and Institute of Modelling and Innovation on Technology, IMIT Avda Libertad 5460, W3404AAS Corrientes (Argentina)

    2012-02-20

    Graphical abstract: Optimized fully relativistic calculations of NMR J-couplings (HBr, HI), chemical shifts (Si, Sn) and absolute shielding for reference compounds of heavy atoms (Si, Sn) are given. Highlights: Black-Right-Pointing-Pointer In this article we show a procedure to get accurate NMR {sigma}{sup Ref} of Si and Sn. Black-Right-Pointing-Pointer Calculations of {sigma} on more than three heavy-atom-containing molecules are given. Black-Right-Pointing-Pointer Our results are closer to {delta}{sup exp} than previous calculations for SnX{sub 4} (X = H, Cl, Br, I). Black-Right-Pointing-Pointer Optimized basis sets were considered for full R and NR calculations of NMR J and {sigma}. Black-Right-Pointing-Pointer Relativistic effects enlarge electron correlation effects on J-couplings. - Abstract: The NMR spectroscopic parameters are largely influenced by relativistic effects. They are highly dependent on the electronic behavior inside the spatial regions occupied by nuclei. Full relativistic calculations of indirect nuclear spin-spin couplings at random phase level of approach (RPA) in the title compounds with reoptimized Dyall cVTZ basis sets are given. A comparison with the results of calculations with other basis sets that are mostly used within the non-relativistic (NR) domain is presented. We analyzed the dependence of that couplings with the speed of light over the whole range of values, from the full relativistic to the NR regimes. Within this last regime, calculations at the second-order level of approach (SOPPA) indicated that electron correlation effects may not be as important for nuclear magnetic shieldings, but they must be included with care for J-coupling calculations. From these calculations, we determined that relativity enlarges the electron correlation effects of the J-couplings of HBr and HI. Because the results of nuclear magnetic shielding calculations within polarization propagators at the RPA level were reliable, we were able to show a new

  7. Using Cl/Br ratios and other indicators to assess potential impacts on groundwater quality from septic systems: A review and examples from principal aquifers in the United States

    Science.gov (United States)

    Katz, B.G.; Eberts, S.M.; Kauffman, L.J.

    2011-01-01

    A detailed review was made of chemical indicators used to identify impacts from septic tanks on groundwater quality. Potential impacts from septic tank leachate on groundwater quality were assessed using the mass ratio of chloride-bromide (Cl/Br), concentrations of selected chemical constituents, and ancillary information (land use, census data, well depth, soil characteristics) for wells in principal aquifers of the United States. Chemical data were evaluated from 1848 domestic wells in 19 aquifers, 121 public-supply wells in 6 aquifers, and associated monitoring wells in four aquifers and their overlying hydrogeologic units. Based on previously reported Cl/Br ratios, statistical comparisons between targeted wells (where Cl/Br ratios range from 400 to 1100 and Cl concentrations range from 20 to 100 mg/L) and non-targeted wells indicated that shallow targeted monitoring and domestic wells (0.5. mg/L) shallow groundwater from target domestic wells, relative to non-target wells (1.5. mg/L), corresponded to significantly higher potassium, boron, chloride, dissolved organic carbon, and sulfate concentrations, which may also indicate the influence of septic-tank effluent. Impacts on groundwater quality from septic systems were most evident for the Eastern Glacial Deposits aquifer and the Northern High Plains aquifer that were associated with the number of housing units using septic tanks, high permeability of overlying sediments, mostly oxic conditions, and shallow wells. Overall, little or no influence from septic systems were found for water samples from the deeper public-supply wells.The Cl/Br ratio is a useful first-level screening tool for assessing possible septic tank influence in water from shallow wells (indicators). ?? 2010.

  8. Determination of molecular stopping cross section of 12C, 16O, 28Si, 35Cl, 58Ni, 79Br, and 127I in silicon nitride

    Science.gov (United States)

    Barradas, N. P.; Bergmaier, A.; Mizohata, K.; Msimanga, M.; Räisänen, J.; Sajavaara, T.; Simon, A.

    2015-10-01

    Silicon nitride is a technologically important material in a range of applications due to a combination of important properties. Ion beam analysis techniques, and in particular, heavy ion elastic recoil detection analysis can be used to determine the stoichiometry of silicon nitride films, which often deviates from the ideal Si3N4, as well as the content of impurities such as hydrogen, even in the presence of other materials or in a matrix containing heavier elements. Accurate quantification of IBA results depends on the basic data used in the data analysis. Quantitative depth profiling relies on the knowledge of the stopping power cross sections of the materials studied for the ions involved, which in the case of HI-ERDA is both the primary beam, and the recoiled species. We measured the stopping cross section of 12C, 16O, 28Si, 35Cl, 58Ni, 79Br, and 127I in a well-characterised silicon nitride membrane. The measurements were made by independent groups utilising different experimental setups and methods. In some cases there is extensive overlap of the energy range in different experiments, allowing a comparison of the different results. The four independent data sets reported in this work are in excellent agreement with each other, in the cases where similar energy ranges were measured. On the other hand, the data are in most cases higher than calculations made with the interpolative schemes SRIM and MSTAR together with the Bragg rule. Better agreement is found with MSTAR in some of the cases studied. This work is a significant extension of the heavy ion stopping power data base for silicon nitride.

  9. Analyses of the tilde{A}-tilde{X} Electronic Transitions of the CH{_2}XOO{\\cdot}(X = i, Br, Cl) Radicals

    Science.gov (United States)

    Kline, Neal; Huang, Meng; Miller, Terry A.

    2016-06-01

    Cavity ringdown, near-infrared spectra have been previously observed following the photolysis of the dihalomethanes(CH{_2}XI, X = I, Br, Cl) in the presence of O{_2} and N{_2}. In last year's Symposium, we presented evidence that all the spectra could be attributed to the tilde{A}-tilde{X} electronic transition of the appropriate CH{_2}XOO{\\cdot} radical. We now present detailed analyses of these spectra. Similar spectral features have been observed for all radicals. The first strong transitions are located around 6800 cm{-1}, and are assigned as associated with the origin. Other strong transitions are observed about 800 cm{-1} blue of the origin, and have a multiple-peak structure similar to the corresponding origin bands. These bands are assigned to be the OO stretch of the tilde{A}-tilde{X} electronic transitions, which are typically strong in the spectra of peroxy radicals, based on electronic structure calculations that provide vibrational frequencies and Franck-Condon factors. One-dimensional calculations of the internal torsion mode are applied to specifically explain the multiple-peak features in both the origin and OO stretch region as series of transitions including sequence bands and other hot bands from the vibrationally excited states of the low-frequency torsion mode in the tilde{X} state, which are significantly populated at room temperature. Additional bands can be assigned to fundamentals or combination bands of various other tilde{A} state modes. N. D. Kline, M. Huang, T. A. Miller, P. Lolur, R. Dawes, FD05, 70th International Symposium of Molecular Spectroscopy(2015)

  10. 强疏水性AS-15色谱柱测定茶叶中F-、C1-、NO3-、PO43-、SO42-、BrO3-、Br-、NO2-的研究%Simultaneous determination of F-, Cl-, NO3-, PO43-, SO42-, BrO3-, Br- and NO2- in tea by IC with hydrophobic column AS-15

    Institute of Scientific and Technical Information of China (English)

    谭和平; 周黎黎; 徐文平; 赵爱平; 谭福元

    2011-01-01

    Based on gradient elution method, ion chromatography (IC) with the hydrophobic column AS-15 was developed to simultaneously determine the content of inorganic anions (I.e., F-, Cl-, NO3-, PO43-, SO42-, BrO3-, Br- and NO2-) in tea. Firstly, the tea powders were soaking in boiling water for 5 min at the ratio of tea to water as 1:50. Then, the powders were filtered out, and the filtrate was stabilized for 30 min. The prepared solution was treated by activated carbon cartridge, and the collected solution was filtered through a 0.20 u,m filter membrane before injection. The results showed that the 8 inorganic anions were thoroughly separated, the contents of anions and peak areas gave a good linear relationship, the detection limit was less than 0.056 mg/L, and their recoveries in the range from 96.5% to 105.1%. The established method is robust, and it can be used for the routine determination of inorganic anions with sound repeatability.%建立了一种利用强疏水性分离柱,通过KOH梯度淋洗,同时测定茶叶中F-、Cl-、NO3-、PO43-、SO42-、BrO3-、Br-、NO2-的方法.采用沸水冲泡茶样,茶水比为1∶50,时间为5min,过滤后稳定30min待测;样液经过活性炭净化,再用0.20 μm滤膜过滤后待测.结果表明:8种无机阴离子色谱峰能达到完全的基线分离,且浓度与峰面积呈良好的线性关系,检出限均低于0.056 mg/L,加标回收率为96.5%~105.1%,该法用于茶样中8种无机阴离子含量的测定,结果稳定且重复性较好.

  11. P-T PHASE DIAGRAM AND GOLD VALENCE STATE OF NEW GOLD MIXED-VALENCE COMPLEXES, Cs2[AuIX2][AuIIIY4](X, Y = Cl, Br, I; X ¹ Y

    Directory of Open Access Journals (Sweden)

    K. Ikeda

    2004-12-01

    Full Text Available Cs2[AuIX2][AuIIIX4](X = Cl, Br, and I is well known for the perovskite-type gold mixed-valence system. This system undergoes pressure-induced and photo-induced Au valence transition from the mixed valence state of AuI,III to the single valence state of AuII. Recently, we have succeeded in synthesizing new gold mixed-valence complexes having perovskite-type structure, Cs2[AuIX2][AuIIIY4](X, Y = halogen, X ¹ Y, in organic solvent by using a new method. This hetero-halogen bridged gold mixed-valence system was confirmed by means of Raman spectroscopy. From the analysis of 197Au Mössbauer spectra, it was elucidated that the charge transfer interaction between AuI(5dx2-y2 and AuIII(5dx2-y2in the a-b plane becomes dominant for the AuI-AuIII interaction in Cs2[AuIX2][AuIIIY4] (X, Y = Cl, Br, and I in the order of X = Cl < Br < I, where Y is fixed. In order to elucidate the Au valence transition for Cs2[AuIX2][AuIIIY4], we have investigated the X-ray diffraction and Raman spectra under high pressure. Moreover, we have synthesized TlAuX3(X = Cl and Br having cubic perovskite structure and highly conducting behavior. The Au valence state in TlAuX3 is considered to be AuII at ambient pressure.

  12. Theoretical exploration of pnicogen bond noncovalent interactions in HCHO· · · PH2X (X=CH3, H, C6H5, F, Cl, Br, and NO2) complexes

    Indian Academy of Sciences (India)

    Yan-Zhi Liu; Kun Yuan; Zhao Yuan; Yuan-Cheng Zhu; Xiang Zhao

    2015-10-01

    Pnicogen bond (ZB) is a new kind of intermolecular weak interaction, which would be an important strategy for the construction of supramolecular materials. In this paper, ab initio MP2/aug-cc-pvDZ calculations have been carried out to characterize the X-P ⋯ O ZB interactions between HCHO and PH2X (X=CH3, H, C6H5, F, Cl, Br, and NO2). The calculated interaction energies with basis set super-position error (BSSE) corrections in seven ZB complexes are between −7.51 and −20.36 kJ·mol−1. The relative stabilities of the seven complexes increase in the order: HCHO⋯ PH2CH3 < HCHO⋯ PH3 < HCHO⋯ PH2 C6H5 < HCHO⋯ PH2 Br < HCHO⋯ PH2 Cl < HCHO⋯ PH2F < HCHO⋯ PH2NO2. The natural bond orbital (NBO) and natural resonance theory (NRT) analysis were employed to investigate the electron behavior and nature of the ZBs. The natural bond orbital interactions in the ZBs are mainly LP1,2 (O) → * (P-X). The P-X (X= Br, Cl, F and NO2) are more suitable for acting as ZB donors than the P-X (X=H, CH3 and C6H5) groups. The electron density topology properties based on atoms-inmolecules (AIM) theory showed that the ZB interactions in the HCHO⋯ PH2X (X=Br, Cl, F and NO2) are stronger than those of HCHO⋯ PH2 X(X=CH3 , H and C6H5) complexes, indicating that the electron withdrawing of X benefits for the stability of ZB structure.

  13. High-field magnetization of a two-dimensional spin frustration system, Ni{sub 5}(TeO{sub 3}){sub 4}X{sub 2} (X = Br, Cl)

    Energy Technology Data Exchange (ETDEWEB)

    Her, J L; Matsuda, Y H; Suga, K; Kindo, K; Takeyama, S [Institute for Solid State Physics, University of Tokyo (Japan); Berger, H [Institutes of Physics of Complex Matter, EPFL, Lausanne (Switzerland); Yang, H D [Department of Physics, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Taiwan (China)

    2009-10-28

    The high-field magnetization, M(H), of Ni{sub 5}(TeO{sub 3}){sub 4}X{sub 2} (X = Br, Cl) was measured by using a pulse magnet. These compounds have a two-dimensional crystal structure and a distorted Kagome spin frustrated system which is built from the Ni{sup 2+} ions (S = 1). The Neel transition temperatures are T{sub N}approx28 and 23 K for X = Br and Cl, respectively. When TBr and Cl, respectively. On the other hand, for T>T{sub N}, the field-dependent magnetization curves behave like a monotonically increasing straight line up to 55 T. The H{sub c} value is close to those obtained in previous spin resonance studies in which a model of a spin-flop scenario was proposed to explain the field-dependent resonance spectra. With the earlier model a further transition at around 23 T was predicted; however, our observations did not show any plateau behaviors, saturation or other anomalies up to 55 T, suggesting that the further transition possibly exists in a much higher field region.

  14. Crystal growth and crystal structures of six novel phases in the Mn/As/O/Cl(Br) system, as well as magnetic properties of α-Mn3(AsO4)2

    Science.gov (United States)

    Weil, Matthias; Kremer, Reinhard K.

    2017-01-01

    Chemical vapour transport reactions (900 °C → 820 °C, Cl2 or Br2 as transport agent) of in situ formed Mn3(AsO4)2 yielded the orthoarsenates(V) α-Mn3(AsO4)2 and β-Mn3(AsO4)2 as well as the oxoarsenate(V) halide compounds Mn7(AsO4)4Cl2, Mn11(AsO4)7Cl, Mn11(AsO4)7Br and Mn5(AsO4)3Cl. The crystal structures of all six phases were determined from single crystal X-ray diffraction data. The crystal structures of α-and β-Mn3(AsO4)2 are isotypic with the corresponding phosphate phases γ- and α-Mn3(PO4)2, respectively, and are reported here for the first time. A comparative discussion with other structures of general composition M3(AsO4)2 (М = Mg; divalent first-row transition metal) is given. The unique crystal structures of Mn7(AsO4)4Cl2 and that of the two isotypic Mn11(AsO4)7X (X = Cl, Br) structures are composed of two [MnO5] polyhedra, two [MnO4Cl2] polyhedra (one with site symmetry 1 bar), two AsO4 tetrahedra, and one [MnO5] polyhedron, three [MnO6] octahedra (one with site symmetry.m.), one [MnO4X], one [MnO5X] polyhedron and four AsO4 tetrahedra, respectively. The various polyhedra of the three arsenate(V) halides are condensed into three-dimensional framework structures by corner- and edge-sharing. Mn5(AsO4)3Cl adopts the chloroapatite structure. The magnetic and thermal properties of pure polycrystalline samples of a-Mn3(AsO4)2 were investigated in more detail. The magnetic susceptibility proves all Mn atoms to be in the oxidation state +2 yielding an effective magnetic moment per Mn atom of 5.9 μB. Long-range antiferromagnetic ordering is observed below 8.2 K consistent with the negative Curie-Weiss temperature of -50 K derived from the high temperature susceptibility data. Chemical vapour transport reactions of in situ formed Mn3(AsO4)2 using Cl2 or Br2 as transport agents led to crystal growth of six phases structurally determined for the first time: α-Mn3(AsO4)2, β-Mn3(AsO4)2, Mn7(AsO4)4Cl2, Mn11(AsO4)7Cl, Mn11(AsO4)7Br and Mn5(AsO4)3Cl.

  15. Evaluation of the levels of Br, Cl, K, Mg, Mn and V in Perna perna mussels (Linnaeus, 1758: Mollusca Bivalvia) collected in the coast of Sao Paulo state, Brazil; Avaliacao dos teores de Br, Cl, K, Mg, Mn e V em mexilhoes Perna perna (Linnaeus, 1758: Mollusca Bivalvia) coletados no litoral do estado de Sao Paulo, Brasil

    Energy Technology Data Exchange (ETDEWEB)

    Seo, Daniele

    2012-07-01

    The coastal environment has been heavily altered by multiple environmental impacts of human activities, such as disposal of sewage from urban areas, the release of numerous chemical industries, agriculture and the flow of vessels, which can lead to accidental spills of oil and oil products, fuels and other products transported by sea. In this context, a means of determining concentrations of these potentially toxic substances in the sea water is the biomonitoring by means of different types of bivalves, which have been used by various researchers, in Brazil and other countries. With regard to bivalve mollusks, particularly mussels, their use in monitoring the marine contamination is mainly due to their wide geographic distribution, sessile habit and ability to concentrate toxic metals to 102-105 times in relation to the concentrations detected in water. In the present study, we employed the passive biomonitoring using the Perna perna bivalve mollusk with respect to the elements Br, Cl, K, Mg, Mn and V. These elements were chosen since they can be determined by INAA method (Instrumental Neutron Activation Analysis), by means of short irradiation which provides faster analyzes and also due to their importance from the standpoint of environmental or nutritional studies. The aim of this study was to evaluate the content of Br, Cl, K, Mg, Mn and V in samples of Perna perna mussels (Linnaeus, 1758: Mollusca, Bivalvia) collected in coastal regions of Sao Paulo subject to anthropogenic contamination (Ponta de Itaipu and Palmas Island, in Santos), comparing the values obtained in sites potentially impacted with the values of the control site in Praia da Cocanha, in Caraguatatuba. The collection points located in Sao Paulo coast are located in the geographical areas 23 Masculine-Ordinal-Indicator 37'S - 45 Degree-Sign 24' W (Caraguatatuba) and 23 Masculine-Ordinal-Indicator 57'S - 46 Masculine-Ordinal-Indicator 20' W (Santos). The collection of organisms

  16. 废水中 COD 的测定--高浓度氯及溴离子干扰的消除%Elimination of Interferences by Cl- and Br- in High Concentrations in the Determination of COD in Waste Water

    Institute of Scientific and Technical Information of China (English)

    刘琳娟; 邱燕; 胡小玲

    2014-01-01

    试验表明用重铬酸钾法测定废水的 COD 值时加入硫酸汞作掩蔽剂对废水中共存有高浓度氯离子和溴离子的干扰不能消除,特别是对溴离子几乎没有掩蔽作用。提出根据废水中氯离子和溴离子的实际含量,定量加入硝酸银作掩蔽剂可同时消除氯离子和溴离子的干扰。COD 的回收率在102%~106%之间。%It was found that elimination of interference of Cl- by masking with mercuric sulfate as stated in the titrimetric determination of COD in waste water with K2 Cr2 O7 solution as titrant was not very effective for high concentration of Cl- ion and that it was even invalid for masking the co-existing Br- ion.It was proposed to use silver nitrate instead of mercuric sulfate to mask both the Cl- and Br- simultaneously.It was shown that if an amount of AgNO3 calculated stoichiometrically on the base of the amount of Cl- and Br- ion present was added as masking agent,the interferences were eliminated effectively,giving values of recovery ranged from 102% to 106%.

  17. Mixed-Halide CH3 NH3 PbI3-x Xx (X=Cl, Br, I) Perovskites: Vapor-Assisted Solution Deposition and Application as Solar Cell Absorbers.

    Science.gov (United States)

    Sedighi, Rahime; Tajabadi, Fariba; Shahbazi, Saeed; Gholipour, Somayeh; Taghavinia, Nima

    2016-08-01

    There have been recent reports on the formation of single-halide perovskites, CH3 NH3 PbX3 (X=Cl, Br, I), by means of vapor-assisted solution processing. Herein, the successful formation of mixed-halide perovskites (CH3 NH3 PbI3-x Xx ) by means of a vapor-assisted solution method at ambient atmosphere is reported. The perovskite films are synthesized by exposing PbI2 film to CH3 NH3 X (X=I, Br, or Cl) vapor. The prepared perovskite films have uniform surfaces with good coverage, as confirmed by SEM images. The inclusion of chlorine and bromine into the structure leads to a lower temperature and shorter reaction time for optimum perovskite film formation. In the case of CH3 NH3 PbI3-x Clx , the optimum reaction temperature is reduced to 100 °C, and the resulting phases are CH3 NH3 PbI3 (with trace Cl) and CH3 NH3 PbCl3 with a ratio of about 2:1. In the case of CH3 NH3 PbI3-x Brx , single-phase CH3 NH3 PbI2 Br is formed in a considerably shorter reaction time than that of CH3 NH3 PbI3 . The mesostructured perovskite solar cells based on CH3 NH3 PbI3 films show the best optimal power conversion efficiency of 13.5 %, whereas for CH3 NH3 PbI3-x Clx and CH3 NH3 PbI3-x Brx the best recorded efficiencies are 11.6 and 10.5 %, respectively.

  18. Structure of the mercury(II) mixed-halide (Br/Cl) complex of 2,2'-(5-tert-butyl-1,3-phenyl-ene)bis-(1-pentyl-1H-benzo[d]imidazole).

    Science.gov (United States)

    Rani, Varsha; Singh, Harkesh B; Butcher, Ray J

    2017-03-01

    The mercury(II) complex of 2,2'-(5-tert-butyl-1,3-phenyl-ene)bis-(1-pentyl-1H-benz-imidazole), namely catena-poly[[dihalogenido-mercury(II)]-μ-2,2'-(5-tert-butyl-1,3-phenyl-ene)bis-(1-pentyl-1H-benzimidazole)-κ(2)N(3):N(3')], [HgBr1.52Cl0.48(C34H42N4)], 2, has a polymeric structure bridging via the N atoms from the benzimidazole moieties of the ligand. The compound crystallizes in the ortho-rhom-bic space group Pca21 and is a racemic twin [BASF = 0.402 (9)]. The geometry around the Hg(II) atom is distorted tetra-hedral, with the Hg(II) atom coordinated to two N atoms, one Br atom, and a fourth coordination site is occupied by a mixed halide (Br/Cl). For the two ligands in the asymmetric unit, there is disorder with one of the two tert-butyl groups and benzimidazole moieties showing twofold disorder, with occupancy factors of 0.57 (2):0.43 (2) for the tert-butyl group and 0.73 (3):0.27 (3) for the benzimidazole group. In addition, there is threefold disorder for two of the four n-pentyl groups, with occupancy factors of 0.669 (4):0.177 (4):0.154 (4) and 0.662 (4):0.224 (4):0.154 (4), respectively. The mol-ecules form a one-dimensional helical polymer propagating in the b-axis direction. The helices are held together by intra-strand C-H⋯Br and C-H⋯Cl inter-actions. Each strand is further linked by inter-strand C-H⋯Br and C-H⋯Cl inter-actions. In addition, there are weak C-H⋯N inter-strand inter-actions which further stabilize the structural arrangement.

  19. Structure of the mercury(II mixed-halide (Br/Cl complex of 2,2′-(5-tert-butyl-1,3-phenylenebis(1-pentyl-1H-benzo[d]imidazole

    Directory of Open Access Journals (Sweden)

    Varsha Rani

    2017-03-01

    Full Text Available The mercury(II complex of 2,2′-(5-tert-butyl-1,3-phenylenebis(1-pentyl-1H-benzimidazole, namely catena-poly[[dihalogenidomercury(II]-μ-2,2′-(5-tert-butyl-1,3-phenylenebis(1-pentyl-1H-benzimidazole-κ2N3:N3′], [HgBr1.52Cl0.48(C34H42N4], 2, has a polymeric structure bridging via the N atoms from the benzimidazole moieties of the ligand. The compound crystallizes in the orthorhombic space group Pca21 and is a racemic twin [BASF = 0.402 (9]. The geometry around the HgII atom is distorted tetrahedral, with the HgII atom coordinated to two N atoms, one Br atom, and a fourth coordination site is occupied by a mixed halide (Br/Cl. For the two ligands in the asymmetric unit, there is disorder with one of the two tert-butyl groups and benzimidazole moieties showing twofold disorder, with occupancy factors of 0.57 (2:0.43 (2 for the tert-butyl group and 0.73 (3:0.27 (3 for the benzimidazole group. In addition, there is threefold disorder for two of the four n-pentyl groups, with occupancy factors of 0.669 (4:0.177 (4:0.154 (4 and 0.662 (4:0.224 (4:0.154 (4, respectively. The molecules form a one-dimensional helical polymer propagating in the b-axis direction. The helices are held together by intra-strand C—H...Br and C—H...Cl interactions. Each strand is further linked by inter-strand C—H...Br and C—H...Cl interactions. In addition, there are weak C—H...N inter-strand interactions which further stabilize the structural arrangement.

  20. Structure of the mercury(II) mixed-halide (Br/Cl) complex of 2,2′-(5-tert-butyl-1,3-phenyl­ene)bis­(1-pentyl-1H-benzo[d]imidazole)

    Science.gov (United States)

    Rani, Varsha; Singh, Harkesh B.

    2017-01-01

    The mercury(II) complex of 2,2′-(5-tert-butyl-1,3-phenyl­ene)bis­(1-pentyl-1H-benz­imidazole), namely catena-poly[[dihalogenido­mercury(II)]-μ-2,2′-(5-tert-butyl-1,3-phenyl­ene)bis­(1-pentyl-1H-benzimidazole)-κ2 N 3:N 3′], [HgBr1.52Cl0.48(C34H42N4)], 2, has a polymeric structure bridging via the N atoms from the benzimidazole moieties of the ligand. The compound crystallizes in the ortho­rhom­bic space group Pca21 and is a racemic twin [BASF = 0.402 (9)]. The geometry around the HgII atom is distorted tetra­hedral, with the HgII atom coordinated to two N atoms, one Br atom, and a fourth coordination site is occupied by a mixed halide (Br/Cl). For the two ligands in the asymmetric unit, there is disorder with one of the two tert-butyl groups and benzimidazole moieties showing twofold disorder, with occupancy factors of 0.57 (2):0.43 (2) for the tert-butyl group and 0.73 (3):0.27 (3) for the benzimidazole group. In addition, there is threefold disorder for two of the four n-pentyl groups, with occupancy factors of 0.669 (4):0.177 (4):0.154 (4) and 0.662 (4):0.224 (4):0.154 (4), respectively. The mol­ecules form a one-dimensional helical polymer propagating in the b-axis direction. The helices are held together by intra-strand C—H⋯Br and C—H⋯Cl inter­actions. Each strand is further linked by inter-strand C—H⋯Br and C—H⋯Cl inter­actions. In addition, there are weak C—H⋯N inter-strand inter­actions which further stabilize the structural arrangement. PMID:28316824

  1. Phase Equilibria of Quaternary SystemNaCl-NaBr-Na2B4O7-H2O at 348 K

    Institute of Scientific and Technical Information of China (English)

    LI Ting; SANG Shi-hua; CUI Rui-zhi; ZHANG Kai-jie

    2013-01-01

    The phase equilibria of quatemary system NaC1-NaBr-Na2B4O7-H2O at 348 K were studied by the isothermal equilibrium method.The solubilities and densities of the equilibrium solution were determined.According to the experimental data,the phase diagram,density-composition diagrams and water content diagram of the quaternary system at 348 K were plotted respectively.And the phase diagram consists of one univariant curve,two crystallization fields and without any invariant point of the quaternary system.The equilibrium solid phases of the two crystallization fields were Na(C1,Br) and Na2B4O7·SH2O.The experimental results show that the quaternary system contained solid solution.The densities of the solution decrease with increasing NaC1 concentration and increase with increasing NaBr concentration.

  2. Using Cl/Br ratios and other indicators to assess potential impacts on groundwater quality from septic systems: A review and examples from principal aquifers in the United States

    Science.gov (United States)

    Katz, Brian G.; Eberts, Sandra M.; Kauffman, Leon J.

    2011-02-01

    SummaryA detailed review was made of chemical indicators used to identify impacts from septic tanks on groundwater quality. Potential impacts from septic tank leachate on groundwater quality were assessed using the mass ratio of chloride-bromide (Cl/Br), concentrations of selected chemical constituents, and ancillary information (land use, census data, well depth, soil characteristics) for wells in principal aquifers of the United States. Chemical data were evaluated from 1848 domestic wells in 19 aquifers, 121 public-supply wells in 6 aquifers, and associated monitoring wells in four aquifers and their overlying hydrogeologic units. Based on previously reported Cl/Br ratios, statistical comparisons between targeted wells (where Cl/Br ratios range from 400 to 1100 and Cl concentrations range from 20 to 100 mg/L) and non-targeted wells indicated that shallow targeted monitoring and domestic wells (0.5 mg/L) shallow groundwater from target domestic wells, relative to non-target wells (1.5 mg/L), corresponded to significantly higher potassium, boron, chloride, dissolved organic carbon, and sulfate concentrations, which may also indicate the influence of septic-tank effluent. Impacts on groundwater quality from septic systems were most evident for the Eastern Glacial Deposits aquifer and the Northern High Plains aquifer that were associated with the number of housing units using septic tanks, high permeability of overlying sediments, mostly oxic conditions, and shallow wells. Overall, little or no influence from septic systems were found for water samples from the deeper public-supply wells. The Cl/Br ratio is a useful first-level screening tool for assessing possible septic tank influence in water from shallow wells (<20 m) with the range of 400-1100. The use of this ratio would be enhanced with information on other chloride sources, temporal variability of chloride and bromide concentrations in shallow groundwater, knowledge of septic-system age and maintenance, and

  3. Behavior of Halogen Bonds of the Y-X⋅⋅⋅π Type (X, Y=F, Cl, Br, I) in the Benzene π System, Elucidated by Using a Quantum Theory of Atoms in Molecules Dual-Functional Analysis.

    Science.gov (United States)

    Sugibayashi, Yuji; Hayashi, Satoko; Nakanishi, Waro

    2016-08-18

    The nature of halogen bonds of the Y-X-✶-π(C6 H6 ) type (X, Y=F, Cl, Br, and I) have been elucidated by using the quantum theory of atoms in molecules (QTAIM) dual-functional analysis (QTAIM-DFA), which we proposed recently. Asterisks (✶) emphasize the presence of bond-critical points (BCPs) in the interactions in question. Total electron energy densities, Hb (rc ), are plotted versus Hb (rc )-Vb (rc )/2 [=(ħ(2) /8m)∇(2) ρb (rc )] for the interactions in QTAIM-DFA, in which Vb (rc ) are potential energy densities at the BCPs. Data for perturbed structures around fully optimized structures were used for the plots, in addition to those of the fully optimized ones. The plots were analyzed by using the polar (R, θ) coordinate for the data of fully optimized structures with (θp , κp ) for those that contained the perturbed structures; θp corresponds to the tangent line of the plot and κp is the curvature. Whereas (R, θ) corresponds to the static nature, (θp , κp ) represents the dynamic nature of the interactions. All interactions in Y-X-✶-π(C6 H6 ) are classified by pure closed-shell interactions and characterized to have vdW nature, except for Y-I-✶-π(C6 H6 ) (Y=F, Cl, Br) and F-Br-✶-π(C6 H6 ), which have typical hydrogen-bond nature without covalency. I-I-✶-π(C6 H6 ) has a borderline nature between the two. Y-F-✶-π(C6 H6 ) (Y=Br, I) were optimized as bent forms, in which Y-✶-π interactions were detected. The Y-✶-π interactions in the bent forms are predicted to be substantially weaker than those in the linear F-Y-✶-π(C6 H6 ) forms.

  4. Synthesis, characterization and sorption properties of functionalized Cr-MIL-101-X (X=-F, -Cl, -Br, -CH3, -C6H4, -F2, -(CH3)2) materials

    Science.gov (United States)

    Buragohain, Amlan; Couck, Sarah; Van Der Voort, Pascal; Denayer, Joeri F. M.; Biswas, Shyam

    2016-06-01

    Four existing and three new functionalized chromium terephthalates having MIL-101 topology and denoted as Cr-MIL-101-X (existing ones with X=-F, 1-F; -Cl, 2-Cl; -Br, 3-Br; -CH3, 4-CH3; new ones with X=-C6H4, 5-C6H4; -F2, 6-F2, -(CH3)2, 7-(CH3)2) were synthesized under hydrothermal conditions. All the materials except 5-C6H4 could be prepared by a general synthetic route, in which the mixtures of CrO3, H2BDC-X (BDC=1,4-benzenedicarboxylate) linkers, conc. HCl and water with a molar ratio of 1:1:3.9:222.2 were reacted at 180 °C for 144 h. Compared to the 144 h of synthesis time, three of the compounds, namely 1-Cl, 2-Br and 5-C6H4, could be prepared in much shorter reaction times (12-18 h at 180-210 °C). The materials possess high thermal stability up to 270-300 °C in an air atmosphere. The activated compounds exhibit significant porosity (SBET range: 1273-2135 m2 g-1). At 0 °C and 1 bar, the CO2 adsorption capacities of the compounds fall in the 1.7-2.9 mmol g-1 range. Compounds 1-F and 6-F2 showed enhanced CO2 uptake values compared to parent Cr-MIL-101. The benzene adsorption capacities of the compounds lie in the range of 66.2-139.5 molecules per unit cell at 50 °C and p/p0=0.35. The increased benzene uptake value of 1-F compared to un-functionalized Cr-MIL-101 and 4-CH3 suggests that the fluorination has induced more hydrophobicity in Cr-MIL-101 as compared to the methylation.

  5. Metal and H2O2 free aerobic oxidative aromatic halogenation with [RNH3(+)] [NO3(-)]/HX and [BMIM(SO3H)][NO3)x(X)y] (X = Br, Cl) as multifunctional ionic liquids.

    Science.gov (United States)

    Prebil, Rok; Laali, Kenneth K; Stavber, Stojan

    2013-05-03

    Novel multifunctional ionic liquids (ILs) are generated by addition of HBr or HCl to alkylammonium nitrates ([RNH3(+)] [NO3(-)]) and to 3-methyl-1-(butyl-4-sulfonyl)imidazolium nitrate ([BMIM(SO3H)][NO3]). The resulting [RNH3(+)] [NO3(-)]/HX and mono (3-methyl-1-(butyl-4-sulfonyl)imidazolium) monohalogenide mononitrate ([BMIM(SO3H)][NO3)x(X)y] (X = Br, Cl)) systems act as solvent and promoter for aerobic oxidative halogenation of arenes under mild conditions in high yields that can be repeated over several cycles.

  6. Magnetic properties and phase transitions of iron boracites, Fe3B7O13 X (X = Cl, Br or I)

    OpenAIRE

    Andreica, Daniel Aurelian; Rivera, Jean-Pierre; Gentil, Sandrine; Ye, Zuo-Guang; Senthil kumar, M; Schmid, Hans

    1997-01-01

    Magnetic measurements for Fe-X (X = Cl, Br, and I) boracites at 3.6-300 K were performed. Temp. dependence of the magnetization and magnetic susceptibility for all compds. shows an antiferromagnetic order with Neel temps. of 11.5 K, 18.5 K, and 31 K, resp. The Curie-Weiss law holds for the temp. dependence of the magnetic susceptibility up to room temp. The effective magnetic moment obtained from the inverse susceptibility slope, for all compds., is higher than but close to the spin only valu...

  7. Theory of singlet-ground-state magnetism. Application to field-induced transitions in CsFeCl3 and CsFeBr3

    DEFF Research Database (Denmark)

    Lindgård, P.-A.; Schmid, B.

    1993-01-01

    the experimental data can be excellently described by the self-consistent random-phase approximation results. For magnetic fields near the critical magnetic field only qualitative conclusions can be obtained. Numerical results for the critical scattering, the correlation lengths, and the specific heat, which....... A sophisticated numerical and graphical method leads to a self-consistent determination of the induced magnetization and the quadrupole moment as well as to the determination of the excitation spectrum for CsFeBr3 and CsFeCl3 as a function of the magnetic field. For magnetic fields below the phase transition...

  8. NaBr, NaCl和KBr在几种有机溶剂中活度系数的测定%Activity Coefficient Measurement of NaBr, NaCl and KBr in Selected Organic Solvents

    Institute of Scientific and Technical Information of China (English)

    姜波; 王利生; 李弥异

    2011-01-01

    In this paper, the conductivities of NaBr in methanol, ethanol, 1-propanol, 2-propanol, NaC1 and KBr in methanol, ethanol system (solution concentration within 0. 1 mol· L-1 ) were determined at 298.15 K, 313.15 K and 323.15 K at atmosphere pressure respectively. The mean ion activity coefficients of NaBr, NaC1 and KBr in various organic solvents were calculated according to DebyeHacker limiting law and Onsager-Falkenhangen equations. The effects of concentration and temperature on activity coefficients of electrolyte solutions were discussed. The calculated results were compared with those of NaBr in ethanol, NaC1 in methanol and KBr in methanol reported in literature. The results show that the experimental data obtained by conductivity method have good agreement with data in literature.%分别测定了NaBr在甲醉、乙醇、正丙醉和异丙醇中,NaCI和KBr在甲醉和乙醉中共8个体系(溶液物质的量的浓度在0.1 mol·L(-1)范围内)在298.15,313.15和323.15 K下的电导率,利用Debye-Hiicker和Osager-Falkenhangen公式计算了以上溶液体系的平均离子活度系数,讨论了浓度和温度对电解质溶液活度系数的影响.其中NaBr在乙醇中,NaCI在甲醉中和KBr在甲醇中的平均离子活度系数的计算结果与已发表文献中的数据进行了比较.结果表明,该方法的活度系数结果与文献数据有较好的一致性.

  9. Identification of mixed bromidochloridotellurate anions in disordered crystal structures of (bdmim)2[TeX2Y4] (X, Y=Br, Cl; bdmim=1-butyl-2,3-dimethylimidazolium) by combined application of Raman spectroscopy and solid-state DFT calculations.

    Science.gov (United States)

    Närhi, Sari M; Kutuniva, Johanna; Lajunen, Marja K; Lahtinen, Manu K; Tuononen, Heikki M; Karttunen, Antti J; Oilunkaniemi, Raija; Laitinen, Risto S

    2014-01-03

    The discrete mixed [TeBrxCl6-x](2-) anions in their disordered crystal structures have been identified by using the phases prepared by the reaction of 1-butyl-2,3-dimethylimidazolium halogenides (bdmim)X with tellurium tetrahalogenides TeX4 (X=Cl, Br) as examples. Homoleptic (bdmim)2[TeX6] [X=Cl (1), Br (2)] and mixed (bdmim)2[TeBr2Cl4] (3), and (bdmim)2[TeBr4Cl2] (4) are formed depending on the choice of the reagents, and their crystal structures have been determined by single-crystal X-ray diffraction. The coordination environments of tellurium in all hexahalogenidotellurates are almost octahedral. Because of the crystallographic disorder, the mixed [TeBr2Cl4](2-) and [TeBr4Cl2](2-) anions in 3 and 4 cannot be identified in their crystal structures. Pawley refinement of the X-ray powder diffraction patterns of 1-4 indicates the presence of single phases in all four products. The solid state Raman spectra of 1-4 were assigned with help of DFT calculations that were performed both for the discrete anions in vacuum and for the complete crystal structures employing periodic boundary conditions. The fundamental vibrations of the homoleptic [TeX6](2-) (X=Cl, Br) anions could be well reproduced by the solid-state DFT computations and enabled a complete assignment of the Raman spectra. While the presence of cis-isomers in both [TeBr2Cl4](2-) and [TeBr4Cl2](2-) could be inferred by the computed fundamental vibrations, that of trans-isomers among the reaction products is, however, also possible. The pathway of the formation of [TeX4Y2](2-) isomers from TeX4 and Y(-) (X, Y=Cl, Br) was also explored by DFT calculations both in vacuum and in solution and indicated that both reactions afforded 80 mol% of cis-isomers and 20 mol% of trans-isomers.

  10. Exploring the C-X…π Halogen Bonding Motif: An Infrared and Raman Study of the Complexes of CF3X (X = Cl, Br and I with the Aromatic Model Compounds Benzene and Toluene

    Directory of Open Access Journals (Sweden)

    Wouter A. Herrebout

    2013-06-01

    Full Text Available The formation of halogen bonded complexes formed between the trifluorohalomethanes CF3Cl, CF3Br and CF3I and the Lewis bases benzene and toluene at temperatures below 150K was investigated using FTIR and Raman spectroscopy. Experiments using liquid krypton as solvent show that for both CF3Br and CF3I substantial fractions of the monomers can be involved in 1:1 complexes. In addition, weak absorptions illustrating the formation of 2:1 complexes between CF3I and benzene are observed. Using spectra recorded at temperatures between 120 and 140 K, observed information on the relative stability was obtained for all complexes by determining the complexation enthalpies in solution. The resulting values for CF3Br.benzene, CF3I.benzene and (CF3I2.benzene are −6.5(3, −7.6(2 and −14.5(9 kJ mol−1. The values for CF3Br.toluene and CF3I.toluene are −6.2(5 and −7.4(5 kJ mol−1. The experimental complexation enthalpies are compared with theoretical data obtained by combining results from MP2/aug-cc-pVDZ(-PP and MP2/aug-cc-pVTZ(-PP ab initio calculations, from statistical thermodynamical calculations and from Monte Carlo Free Energy Perturbation simulations. The data are also compared with results derived for other C-X···π halogen bonded complexes involving unsaturated Lewis bases such as ethene and ethyne.

  11. Nuclear Magnetic Resonance Reveals Disordered Level-Crossing Physics in the Bose-Glass Regime of the Br-Doped Ni(Cl_{1-x}Br_{x})_{2}-4SC(NH_{2})_{2} Compound at a High Magnetic Field.

    Science.gov (United States)

    Orlova, Anna; Blinder, Rémi; Kermarrec, Edwin; Dupont, Maxime; Laflorencie, Nicolas; Capponi, Sylvain; Mayaffre, Hadrien; Berthier, Claude; Paduan-Filho, Armando; Horvatić, Mladen

    2017-02-10

    By measuring the nuclear magnetic resonance (NMR) T_{1}^{-1} relaxation rate in the Br (bond) doped DTN compound, Ni(Cl_{1-x}Br_{x})_{2}-4SC(NH_{2})_{2}(DTNX), we show that the low-energy spin dynamics of its high magnetic field "Bose-glass" regime is dominated by a strong peak of spin fluctuations found at the nearly doping-independent position H^{*}≅13.6  T. From its temperature and field dependence, we conclude that this corresponds to a level crossing of the energy levels related to the doping-induced impurity states. Observation of the local NMR signal from the spin adjacent to the doped Br allowed us to fully characterize this impurity state. We have thus quantified a microscopic theoretical model that paves the way to better understanding of the Bose-glass physics in DTNX, as revealed in the related theoretical study [M. Dupont, S. Capponi, and N. Laflorencie, Phys. Rev. Lett. 118, 067204 (2017).PRLTAO0031-900710.1103/PhysRevLett.118.067204].

  12. Synthesis, structural and optical characterization of APbX3 (A=methylammonium, dimethylammonium, trimethylammonium; X=I, Br, Cl) hybrid organic-inorganic materials

    Science.gov (United States)

    Mancini, Alessandro; Quadrelli, Paolo; Amoroso, Giuseppe; Milanese, Chiara; Boiocchi, Massimo; Sironi, Angelo; Patrini, Maddalena; Guizzetti, Giorgio; Malavasi, Lorenzo

    2016-08-01

    In this paper we report the synthesis, the crystal structure and the optical response of APbX3 (A=MA, DMA, and TMA; X=I, Br) hybrid organic-inorganic materials including some new phases. We observe that as the cation group increases in size, the optical absorption edge shifts to higher energies with energy steps which are systematic and independent on the anion. A linear correlation between the optical bad gap and the tolerance factor has been shown for the series of samples investigated.

  13. Anionic Halomolybdate(III) Chemistry. Tetrahydrofuran Loss from [MoX(3)Y(THF)(2)](-) (X, Y = Cl, Br, I), Preparation and Properties of [Mo(3)X(12)](3)(-) (X = Br, I), and Crystal Structure of the Edge-Sharing Trioctahedral [PPh(4)](3)[Mo(3)I(12)].

    Science.gov (United States)

    Fettinger, James C.; Gordon, John C.; Mattamana, Sundeep P.; O'Connor, Charles J.; Poli, Rinaldo; Salem, Ghadi

    1996-12-04

    By interaction of MoX(3)(THF)(3) with [Cat]X in THF, the salts [Cat][MoX(4)(THF)(2)] have been synthesized [X = I, Cat = PPh(4), NBu(4), NPr(4), (Ph(3)P)(2)N; X = Br, Cat = NBu(4), PPh(4) (Ph(3)P)(2)N]. Mixed-halide species [MoX(3)Y(THF)(2)](-) (X, Y = Cl, Br, I) have also been generated in solution and investigated by (1)H-NMR. When the tetraiodo, tetrabromo, and mixed bromoiodo salts are dissolved in CH(2)Cl(2), clean loss of all coordinated THF is observed by (1)H-NMR. On the other hand, [MoCl(4)(THF)(2)](-) loses only 1.5 THF/Mo. The salts [Cat](3)[Mo(3)X(12)] (X = Br, I) have been isolated from [Cat][MoX(4)(THF)(2)] or by running the reaction between MoX(3)(THF)(3) and [Cat]X directly in CH(2)Cl(2). The crystal structure of [PPh(4)](3)[Mo(3)I(12)] exhibits a linear face-sharing trioctahedron for the trianion: triclinic, space group P&onemacr;; a = 11.385(2), b = 12.697(3), c = 16.849(2) Å; alpha = 76.65(2), beta = 71.967(12), gamma = 84.56(2) degrees; Z = 1; 431 parameters and 3957 data with I > 2sigma(I). The metal-metal distance is 3.258(2) Å. Structural and magnetic data are consistent with the presence of a metal-metal sigma bond order of (1)/(2) and with the remaining 7 electrons being located in 7 substantially nonbonding orbitals. The ground state of the molecule is predicted to be subject to a Jahn-Teller distortion, which is experimentally apparent from the nature of the thermal ellipsoid of the central Mo atom. The [Mo(3)X(12)](3)(-) ions reacts with phosphines (PMe(3), dppe) to form products of lower nuclearity by rupture of the bridging Mo-X bonds.

  14. Vibrational spectroscopic and theoretical study of 3,5-dimethyl-1-thiocarboxamide pyrazole (L) and the complexes Co{sub 2}L{sub 2}Cl{sub 4}, Cu{sub 2}L{sub 2}Cl{sub 4} and Cu{sub 2}L{sub 2}Br{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Nemcsok, Denes [Institute of General and Analytical Chemistry, Budapest University of Technology and Economics, Szt. Gellert ter 4, H-1111 Budapest (Hungary); Kovacs, Attila [Hungarian Academy of Sciences, Budapest University of Technology and Economics, Research Group of Technical Analytical Chemistry, Szt. Gellert ter 4, H-1111 Budapest (Hungary)], E-mail: akovacs@mail.bme.hu; Szecsenyi, Katalin Meszaros [Department of Chemistry, Faculty of Sciences, University of Novi Sad, 21000 Novi Sad, Trg D. Obradovica 3 (Serbia and Montenegro); Leovac, Vukadin M. [Department of Chemistry, Faculty of Sciences, University of Novi Sad, 21000 Novi Sad, Trg D. Obradovica 3 (Serbia and Montenegro)

    2006-09-29

    In the present paper we report a joint experimental and theoretical study of 3,5-dimethyl-1-thiocarboxamide pyrazole (L) and its complexes Co{sub 2}L{sub 2}Cl{sub 4}, Cu{sub 2}L{sub 2}Cl{sub 4} and Cu{sub 2}L{sub 2}Br{sub 2}. DFT computations were used to model the structural and bonding properties of the title compounds as well as to derive a reliable force field for the normal coordinate analysis of L. The computations indicated the importance of hydrogen bonding interactions in stabilising the global minimum structures on the potential energy surfaces. In contrast to the S-bridged binuclear Cu{sub 2}L{sub 2}Br{sub 2} complex found in the crystal, our computations predicted the formation of (CuLBr){sub 2} dimers in the isolated state stabilized by very strong (53 kJ/mol) N-H...Br hydrogen bonding interactions. On the basis of FT-IR and FT-Raman experiments and the DFT-derived scaled quantum mechanical force field we carried out a complete normal coordinate analysis of L. The FT-IR spectra of the three complexes were interpreted using the present assignment of L, literature data and computed results.

  15. The motley family of polar compounds (MV)[M(X{sub 5-x}X Prime {sub x})] based on anionic chains of trans-connected M{sup (III)}(X,X Prime ){sub 6} octahedra (M=Bi, Sb; X, X Prime =Cl, Br, I) and methylviologen (MV) dications

    Energy Technology Data Exchange (ETDEWEB)

    Leblanc, Nicolas [Laboratoire MOLTECH-Anjou, UMR-CNRS 6200, Universite d' Angers 2 Bd Lavoisier, 49045 Angers (France); Mercier, Nicolas, E-mail: nicolas.mercier@univ-angers.fr [Laboratoire MOLTECH-Anjou, UMR-CNRS 6200, Universite d' Angers 2 Bd Lavoisier, 49045 Angers (France); Allain, Magali; Toma, Oksana [Laboratoire MOLTECH-Anjou, UMR-CNRS 6200, Universite d' Angers 2 Bd Lavoisier, 49045 Angers (France); Auban-Senzier, Pascale; Pasquier, Claude [Laboratoire de Physique des Solides, UMR-CNRS 8502, Bat. 510,Universite Paris Sud, 91405 Orsay (France)

    2012-11-15

    The search for hybrid organic-inorganic materials remains a great challenge in the field of ferroelectrics. Following the discovery of the room temperature ferroelectric material (MV)[BiI{sub 3}Cl{sub 2}] (MV{sup 2+}: methylviologen) exhibiting the highest polarization value in the field of hybrid ferroelectrics, we report here nine new hybrids with the general formulation (MV)[M{sup (III)}X{sub 5-x}X Prime {sub x}] (M=Bi, Sb; X, X Prime =Cl, Br, I): (MV)[BiCl{sub 3.3}Br{sub 1.7}] (1), (MV)[BiCl{sub 1.3}Br{sub 3.7}] (2), (MV)[BiBr{sub 3.2}I{sub 1.8}] (3), (MV)[SbCl{sub 5}] (4), (MV)[SbBr{sub 5}] (5), (MV)[SbCl{sub 3.8}Br{sub 1.2}] (6), (MV)[SbCl{sub 2.4}Br{sub 2.6}] (7), (MV)[SbI{sub 3}Cl{sub 2}] (8) and (MV)[SbBr{sub 3.8}I{sub 1.2}] (9). Depending on the presence of polar chains or not, and on the coupling of polar chains, two types of centrosymmetrical structures [C1] and [C2] and two types of polar structures [P1] and [P2] are defined. (2) undergoes a paraelectric-to-relaxor ferroelectric transition around 100-150 K depending of the frequency showing that the Curie temperature, T{sub C}, of (MV)[BiBr{sub 5}] (243 K) can be modulated by the substitution of Br by Cl. The most interesting family is the [P2] type because the syn coupling of polar chains is in favor of high polarization values, as in (MV)[BiI{sub 3}Cl{sub 2}]. Five of the nine new hybrids, (4), (6-9), which have the [P2] type structure are potential ferroelectrics. - Graphical abstract: The methylviologen haloantimonate (MV)[SbX{sub 5-x}X Prime {sub x}] families (X, X Prime =Cl, Br, I) - [P1] and [P2] are the two kinds of polar structures - and view of the (MV)[SbBr{sub 3.8}I{sub 1.2}] hybrid based on chiral polar chains which are in syn coupling. Highlights: Black-Right-Pointing-Pointer Nine hybrids based on methylviologen and halometalate chains have been discovered. Black-Right-Pointing-Pointer The polar nature of chains is due to the ns{sup 2} stereoactivity of Sb{sup (III)} or Bi{sup (III

  16. Impact of deformation energy on the hydrogen bonding interactions in gas phase 3-X catechol ⋯ H2O complexes (X = H, F, Cl, Br): The effect of approach of a water molecule

    Science.gov (United States)

    Deb, Debojit Kumar; Sarkar, Biplab

    2016-06-01

    The conformations and nature of hydrogen bonding interactions for 3-X catechol ⋯ H2O (X = H, F, Cl, Br) has been investigated by ab initio MP2, CCSD(T), and density functional B3LYP, wB97XD and M06-2X methods. The changes in interaction energies due to deformation of the structures has been studied in detail. The intra- and intermolecular hydrogen bonding interactions due to the different direction of approach of water molecule have been discussed. A detailed natural bond orbital (NBO) analysis and the symmetry-adapted perturbation theory (SAPT) based energy decomposition analysis has been carried out to elucidate interaction strength and properties in these hydrogen bonded systems. The charge transfer percentage (CTP) has been derived which will be universally useful for correlating binding energy, deformation energy and the geometrical parameters such as angles, bond lengths, etc. for other systems as well.

  17. Analytical formulae for total cross sections for electron scattering by atoms (N, O, F, Ne, P, S, Cl, Ar, As, Se, Br, Kr) between 0.5-10 keV

    Energy Technology Data Exchange (ETDEWEB)

    Williart, A. [Univ. Nacional de Educacion a Distancia, Madrid (Spain). Dept. de Fisica de los Materiales; Garcia, G. [Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas, Madrid (Spain)

    2001-10-01

    Analytical formulae for total cross sections for electron scattering by atoms which are close to the noble gases (Ne, Ar and Kr), for electron energies ranging from 0.5 to 10 keV, have been obtained in this study. We have shown, previously, that molecular total cross sections, at these energies, depend on target polarizability and the number of target electrons. A similar behaviour has been supposed for total cross sections of some atoms (N, O, F, P, S, Cl, As, Se and Br). The obtained expression depends on atomic parameters and it is based in some correlation derived from noble gases. The applicability of the formula has been checked by comparison with available data for atomic oxygen. (orig.)

  18. Proton response of CEPA4: A novel LaBr{sub 3}(Ce)–LaCl{sub 3}(Ce) phoswich array for high-energy gamma and proton spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nácher, E., E-mail: enrique.nacher@csic.es [Instituto de Estructura de la Materia, CSIC, E-28006 Madrid (Spain); Mårtensson, M. [Chalmers University of Technology, S-41296 Göteborg (Sweden); Tengblad, O. [Instituto de Estructura de la Materia, CSIC, E-28006 Madrid (Spain); Álvarez-Pol, H. [Universidad de Santiago de Compostela, E-15782 (Spain); Bendel, M. [Technische Universität München, 80333 (Germany); Cortina-Gil, D. [Universidad de Santiago de Compostela, E-15782 (Spain); Gernhäuser, R.; Le Bleis, T. [Technische Universität München, 80333 (Germany); Maj, A. [Polish Acad. Sci., H Niewodniczanski Inst Nucl Phys, PL-31342 Krakow (Poland); Nilsson, T. [Chalmers University of Technology, S-41296 Göteborg (Sweden); Perea, A. [Instituto de Estructura de la Materia, CSIC, E-28006 Madrid (Spain); Pietras, B. [Universidad de Santiago de Compostela, E-15782 (Spain); Ribeiro, G.; Sánchez del Río, J.; Sánchez Rosado, J. [Instituto de Estructura de la Materia, CSIC, E-28006 Madrid (Spain); Heinz, A. [Chalmers University of Technology, S-41296 Göteborg (Sweden); Szpak, B. [Polish Acad. Sci., H Niewodniczanski Inst Nucl Phys, PL-31342 Krakow (Poland); Winkel, M. [Technische Universität München, 80333 (Germany); Zieblinski, M. [Polish Acad. Sci., H Niewodniczanski Inst Nucl Phys, PL-31342 Krakow (Poland)

    2015-01-01

    A new phoswich array, for the detection of high-energy protons and gamma rays from nuclear reactions, has been built. This new detector consists of four individual closely packed scintillator detectors, each of them made of 4 cm of LaBr{sub 3}(Ce) and 6 cm of LaCl{sub 3}(Ce) in phoswich configuration (optically coupled and with a common readout). In this paper we report on the results of a beam test performed at the Bronowice Cyclotron Centre (CCB) in Krakow, showing the response of this versatile instrument to high energy protons (70–230 MeV). Furthermore, for the first time we prove that we can reconstruct the original energy of fast protons (E>200MeV) which pass through the total length of the crystal while still retaining a good energy resolution.

  19. A rapid method for the measurement of sulfur hexafluoride (SF6), trifluoromethyl sulfur pentafluoride (SF5CF3), and Halon 1211 (CF2ClBr) in hydrologic tracer studies

    Science.gov (United States)

    Busenberg, Eurybiades; Plummer, L. Niel

    2010-01-01

    A rapid headspace method for the simultaneous laboratory determination of intentionally introduced hydrologic tracers, sulfur hexafluoride (SF6), trifluoromethyl sulfur pentafluoride (SF5CF3), Halon 1211 (CF2ClBr), and other halocarbons in water and gases is described. The high sensitivity of the procedure allows for introduction of minimal tracer mass (a few grams) into hydrologic systems with a large dynamic range of analytical detection (dilutions to 1:108). Analysis times by gas chromatography with electron capture detector are less than 1 min for SF6; about 2 min for SF6 and SF5CF3; and 4 min for SF6, SF5CF3, and Halon 1211. Many samples can be rapidly collected, preserved in stoppered septum bottles, and analyzed at a later time in the laboratory. Examples are provided showing the effectiveness of the gas tracer test studies in varied hydrogeological settings.

  20. Nuclear Magnetic Resonance Reveals Disordered Level-Crossing Physics in the Bose-Glass Regime of the Br-Doped Ni (Cl1 -xBrx )2-4 SC (NH2 )2 Compound at a High Magnetic Field

    Science.gov (United States)

    Orlova, Anna; Blinder, Rémi; Kermarrec, Edwin; Dupont, Maxime; Laflorencie, Nicolas; Capponi, Sylvain; Mayaffre, Hadrien; Berthier, Claude; Paduan-Filho, Armando; Horvatić, Mladen

    2017-02-01

    By measuring the nuclear magnetic resonance (NMR) T1-1 relaxation rate in the Br (bond) doped DTN compound, Ni (Cl1 -xBrx )2-4 SC (NH2 )2(DTN X ) , we show that the low-energy spin dynamics of its high magnetic field "Bose-glass" regime is dominated by a strong peak of spin fluctuations found at the nearly doping-independent position H*≅13.6 T . From its temperature and field dependence, we conclude that this corresponds to a level crossing of the energy levels related to the doping-induced impurity states. Observation of the local NMR signal from the spin adjacent to the doped Br allowed us to fully characterize this impurity state. We have thus quantified a microscopic theoretical model that paves the way to better understanding of the Bose-glass physics in DTN X , as revealed in the related theoretical study [M. Dupont, S. Capponi, and N. Laflorencie, Phys. Rev. Lett. 118, 067204 (2017)., 10.1103/PhysRevLett.118.067204].

  1. Magnetic studies on hexahalorhenate(IV) salts of ferrocenium cations [Fe(C5R5)2]2[ReX6] (R = H, CH3; X = Cl, Br, I).

    Science.gov (United States)

    González, Ricardo; Chiozzone, Raúl; Kremer, Carlos; Guerra, Francesca; De Munno, Giovanni; Lloret, Francesc; Julve, Miguel; Faus, Juan

    2004-05-01

    The hexahalorhenate(IV) salts of formula [Fe(C5H5)2]2[ReX6], with X = Cl (1), Br (2), and I (3), and [Fe(C5Me5)2]2[ReX6], with X = Cl (4), Br (5), and I (6) ([Fe(C5Me5)2]+ = decamethylferrocenium cation), have been synthesized and the structures of 1, 2, and 4 determined by single-crystal X-ray diffraction. 1, 2, and 4 crystallize in the orthorhombic system, space groups Pbca (1 and 2) and Ibam (4), with a = 14.099(2) A, b = 16.125(2) A, and c = 22.133(15) A, for 1, a = 14.317(3) A, b = 16.848(3) A, and c = 22.099(2) A for 2, and a = 15.8583(5) A, b = 15.9368(5) A, and c = 16.9816(6) A for 4. The three structures are made up of discrete [ReX6]2- anions and ferrocenium cations held together by electrostatic forces. There are anion-anion contacts in 1 and 2 but only through one direction. The [ReX6]2- octahedra are arranged along the y axis forming chains of Re and X atoms, -Re-X...X-Re-X...X-Re-, where the intermolecular X...X distances are shorter than the van der Waals distances. A somewhat greater separation between the anions occurs in 4. The magnetic properties of 1-6 were investigated in the temperature range 2.0-300 K. 1, 2, 4, and 5 exhibit an antiferromagnetic coupling between the anions, whereas a ferromagnetic coupling between anions and cations is the dominant interaction in 3. 6 behaves as a magnetically isolated compound, its susceptibility being the simple addition of the independent contributions of the uncoupled paramagnetic cations and anions.

  2. Exploring the Reactivity Trends in the E2 and SN2 Reactions of X(-) + CH3CH2Cl (X = F, Cl, Br, HO, HS, HSe, NH2 PH2, AsH2, CH3, SiH3, and GeH3).

    Science.gov (United States)

    Wu, Xiao-Peng; Sun, Xiao-Ming; Wei, Xi-Guang; Ren, Yi; Wong, Ning-Bew; Li, Wai-Kee

    2009-06-09

    The reactivity order of 12 anions toward ethyl chloride has been investigated by using the G2(+) method, and the competitive E2 and SN2 reactions are discussed and compared. The reactions studied are X(-) + CH3CH2Cl → HX + CH2═CH2 + Cl(-) and X(-) + CH3CH2Cl → CH3CH2X + Cl(-), with X = F, Cl, Br, HO, HS, HSe, NH2 PH2, AsH2, CH3, SiH3, and GeH3. Our results indicate that there is no general and straightforward relationship between the overall barriers and the proton affinity (PA) of X(-); instead, discernible linear correlations only exist for the X's within the same group of the periodic table. Similar correlations are also found with the electronegativity of central atoms in X, deformation energy of the E2 transition state (TS), and the overall enthalpy of reaction. It is revealed that the electronegativity will significantly affect the barrier height, and a more electronegative X will stabilize the E2 and SN2 transition states. Multiple linear regression analysis shows that there is a reasonable linear correlation between E2 (or SN2) overall barriers and the linear combination of PA of X(-) and electronegativity of the central atom.

  3. Phosphorescence and zero-field optically detected magnetic resonance studies of (nd){sup 10} transition-metal complexes. 1. ZnX{sub 2}(phen) (X = Cl, Br, I)

    Energy Technology Data Exchange (ETDEWEB)

    Ikeda, Shigeru; Yamamoto, Seiichi; Azumi, Tohru [Tohoku Univ., Sendai (Japan)] [and others

    1992-08-06

    In order to elucidate the effect of (nd){sup 10} central metal ions on the properties of the low-lying excited states of metal complexes, spectroscopic and optically detected magnetic resonance studies on the phenanthroline (phen) localized {sup 3}{pi}{pi}* states of ZnX{sub 2}(phen) (X = Cl, Br, I) were carried out. Comparison of the properties of the spin sublevels of ZnX{sub 2}(phen) with those of the uncoordinated 1, 10-phenanthroline yielded several noteworthy features: (a) the phosphorescence spectra of ZnX{sub 2}(phen) complexes very closely resemble that of the uncoordinated phen molecule, (b) the magnitudes of the zero-field splittings follow the ordering phen > ZnCl{sub 2}(phen) replacing the z sublevel (in-plane component) as the dominant decay channel in uncoordinated phen. These experimental results have been interpreted systematically and satisfactorily by a model invoking Heitler-London type mixing of LLCT (halogen p-orbitals to phen charge transfer) electronic configurations with the phen locally excited electronic configuration. 31 refs., 4 figs., 7 tabs.

  4. A general synthetic route to [Cu(X)(NHC)] (NHC = N-heterocyclic carbene, X = Cl, Br, I) complexes† †Electronic supplementary information (ESI) available: Optimisation details and full characterisation data. CCDC 940850–940853. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3cc45488f Click here for additional data file.

    Science.gov (United States)

    Santoro, Orlando; Collado, Alba; Slawin, Alexandra M. Z.; Nolan, Steven P.

    2013-01-01

    A one-pot procedure for the synthesis of [Cu(X)(NHC)] (X = Cl, Br, I) is reported. The reaction is applicable to a wide range of saturated and unsaturated NHC ligands, is scalable and proceeds under mild conditions using technical grade solvents in air. PMID:24087835

  5. Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I).

    Science.gov (United States)

    Demissie, Taye B; Jaszuński, Michał; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth

    2015-10-28

    We present nuclear spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br, (127)I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. The total nuclear spin-rotation constants determined by adding the relativistic corrections obtained from DFT calculations to the CCSD(T) values are in general in agreement with available experimental data, indicating that the computational approach followed in this study allows us to predict reliable results for the unknown spin-rotation constants in these molecules. The total NMR absolute shielding constants are determined for all the nuclei following the same approach as that applied for the nuclear spin-rotation constants. In most of the molecules, relativistic effects significantly change the computed shielding constants, demonstrating that straightforward application of the non-relativistic formula relating the electronic contribution to the nuclear spin-rotation constants and the paramagnetic contribution to the shielding constants does not yield correct results. We also analyze the origin of the unusually large absolute shielding constant and its relativistic correction of gold in AuF compared to the other gold monohalides.

  6. Absolute NMR shielding scales and nuclear spin–rotation constants in {sup 175}LuX and {sup 197}AuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br and {sup 127}I)

    Energy Technology Data Exchange (ETDEWEB)

    Demissie, Taye B., E-mail: taye.b.demissie@uit.no; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, UiT The Arctic University of Norway, N-9037 Tromsø (Norway); Jaszuński, Michał [Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01 224 Warszawa (Poland)

    2015-10-28

    We present nuclear spin–rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in {sup 175}LuX and {sup 197}AuX (X = {sup 19}F, {sup 35}Cl, {sup 79}Br, {sup 127}I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. The total nuclear spin–rotation constants determined by adding the relativistic corrections obtained from DFT calculations to the CCSD(T) values are in general in agreement with available experimental data, indicating that the computational approach followed in this study allows us to predict reliable results for the unknown spin–rotation constants in these molecules. The total NMR absolute shielding constants are determined for all the nuclei following the same approach as that applied for the nuclear spin–rotation constants. In most of the molecules, relativistic effects significantly change the computed shielding constants, demonstrating that straightforward application of the non-relativistic formula relating the electronic contribution to the nuclear spin–rotation constants and the paramagnetic contribution to the shielding constants does not yield correct results. We also analyze the origin of the unusually large absolute shielding constant and its relativistic correction of gold in AuF compared to the other gold monohalides.

  7. Absolute NMR shielding scales and nuclear spin-rotation constants in 175LuX and 197AuX (X = 19F, 35Cl, 79Br and 127I)

    Science.gov (United States)

    Demissie, Taye B.; Jaszuński, Michał; Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth

    2015-10-01

    We present nuclear spin-rotation constants, absolute nuclear magnetic resonance (NMR) shielding constants, and shielding spans of all the nuclei in 175LuX and 197AuX (X = 19F, 35Cl, 79Br, 127I), calculated using coupled-cluster singles-and-doubles with a perturbative triples (CCSD(T)) correction theory, four-component relativistic density functional theory (relativistic DFT), and non-relativistic DFT. The total nuclear spin-rotation constants determined by adding the relativistic corrections obtained from DFT calculations to the CCSD(T) values are in general in agreement with available experimental data, indicating that the computational approach followed in this study allows us to predict reliable results for the unknown spin-rotation constants in these molecules. The total NMR absolute shielding constants are determined for all the nuclei following the same approach as that applied for the nuclear spin-rotation constants. In most of the molecules, relativistic effects significantly change the computed shielding constants, demonstrating that straightforward application of the non-relativistic formula relating the electronic contribution to the nuclear spin-rotation constants and the paramagnetic contribution to the shielding constants does not yield correct results. We also analyze the origin of the unusually large absolute shielding constant and its relativistic correction of gold in AuF compared to the other gold monohalides.

  8. Theoretical study on the identity ion pair SN2 reactions of LiX with CH3SX (X=Cl, Br, and I): structure, mechanism, and potential energy surface.

    Science.gov (United States)

    Ren, Yi; Gai, Jing-Gang; Xiong, Yan; Lee, Kuo-Hsing; Chu, San-Yan

    2007-07-26

    Three archetypal ion pair nucleophilic substitution reactions at the methylsulfenyl sulfur atom LiX+CH3SX-->XSCH3+LiX (X=Cl, Br, and I) are investigated by the modified Gaussian-2 theory. Including lithium cation in the anionic models makes the ion pair reactions proceed along an SN2 mechanism, contrary to the addition-elimination pathway occurring in the corresponding anionic nucleophilic substitution reactions X-+CH3SX-->XSCH3+X-. Two reaction pathways for the ion pair SN2 reactions at sulfur, inversion and retention, are proposed. Results indicate the inversion pathway is favorable for all the halogens. Comparison of the transition structures and energetics for the ion pair SN2 at sulfur with the potential competition ion pair SN2 reactions at carbon LiX+CH3SX-->XCH3+LiXS shows that the SN2 reactions at carbon are not favorable from the viewpoints of kinetics and thermodynamics.

  9. Synthesis, Crystal Structure and Thermal Stability Study of [Cu2(bpe)X2]n (bpe=1,2-trans-bi(4-pyridyl)ethene, X=Cl, Br, I)

    Institute of Scientific and Technical Information of China (English)

    CHEN San-Ping; FAN Guang; GAO Sheng-Li

    2008-01-01

    A series of copper(Ⅰ) halide complexes bridged by bpe (bpe=1,2-trans-bi(4-pyridyl)ethene), [Cu2(bpe)Cl2]n (1),[Cu2(bpe)Br2]n (2) and [Cu2(bpe)I2]n (3) were successfully synthesized and complex 1 has been structurally characterizod by a single crystal X-ray diffraction method.Crystal data for 1 are monoclinic, space group P2(1)/c, a=0.3788(8) nm, b=1.5059(3) nm, c=1.0875(2) nm, β=96.262(4)°, V=0.6165(2) nm3, Z=2, S=1.002, final R indices [I>2σ(I)] R1=0.0288, wR2=0.0579, R index (all data) R1=0.0509, wR2=0.0615.Elemental analyses and IR spectra reveal that the complexes are of isomorphic compounds.In addition, thermogravimetric analyses were also applied to research of the thermal stability of the title complexes.

  10. Core-shell Cd0.2Zn0.8S@BiOX (X = Cl, Br and I) microspheres: a family of hetero-structured catalysts with adjustable bandgaps, enhanced stability and photocatalytic performance under visible light irradiation.

    Science.gov (United States)

    Zhou, Yannan; Wen, Ting; Chang, Binbin; Yang, Baocheng; Wang, Yonggang

    2016-09-21

    Heterostructures consisting of two semiconductors have merited considerable attention in photocatalytic applications due to synergistic effects in complex redox processes. The incorporation of solid solutions into such architectures can further offer extra variability to control the bandgap. In this study, we report the fabrication of a series of core-shell Cd0.2Zn0.8S@BiOX (X = Cl, Br and I) microspheres via a solvothermal route that lead to enhanced photocatalytic performance under visible light irradiation. By optimizing the synthesis conditions, uniform and porous Cd0.2Zn0.8S@BiOX microspheres were achieved. The products were thoroughly characterized by X-ray diffraction studies, scanning electron microscopy, transmission electron microscopy, photoluminescence studies, absorption measurements and the photodegradation of RhB. Remarkably, the electronic structures of Cd0.2Zn0.8S@BiOX composites can be continuously tuned by varying the composition of BiOX to achieve the best catalytic performance under visible light irradiation. Finally, this greatly enhanced visible-light-driven photocatalytic efficiency was observed in the optimized Cd0.2Zn0.8S@BiOI composites when compared to their single-component counterparts, which may be attributed to increased light absorption and improved electron-hole separation. The photocatalytic mechanism has also been proposed based on the experimental evidences and the theoretical band positions of Cd0.2Zn0.8S@BiOI.

  11. First-principles study of the magnetic ground state and magnetization process of the kagome francisites Cu3Bi (SeO3)2 O2X (X =Cl ,Br )

    Science.gov (United States)

    Nikolaev, S. A.; Mazurenko, V. V.; Tsirlin, A. A.; Mazurenko, V. G.

    2016-10-01

    We explore the magnetic behavior of the kagome francisites Cu3Bi (SeO3)2 O2X (X =Cl ,Br ) by using first-principles electronic structure calculations. To this end, we propose an approach based on the effective Hubbard model in the Wannier functions basis constructed on the level of local-density approximation. The ground-state spin configuration is determined by a mean-field Hartree-Fock solution of the Hubbard model both in zero magnetic field and in applied magnetic fields. Additionally, parameters of an effective spin Hamiltonian are obtained by taking into account hybridization effects and spin-orbit coupling. We show that only the former approach based on the Hartree-Fock approximation allows for a complete description of the anisotropic magnetization process. While our calculations confirm that the canted zero-field ground state arises from a competition between ferromagnetic nearest-neighbor and antiferromagnetic next-nearest-neighbor couplings in the kagome planes, weaker anisotropic terms are crucial for fixing spin directions and for the strong anisotropy of the magnetization. We show that the Hartree-Fock solution of an electronic Hamiltonian is a viable alternative to the analysis of effective spin Hamiltonians when magnetic ground states and their evolution in external field are concerned.

  12. Mechanistic and energetic aspects of the thermal and photochemical redox chemistry of the octanuclear cubane complexes, Fe(III)(8)(mu(4)-O(4))(mu-pyrazolate)(12)X(4) (X = Cl or Br).

    Science.gov (United States)

    Ferraudi, Guillermo; Piñero, Dalice; Chakraborty, Indranil; Raptis, Raphael G; Lappin, A Graham; Berlin, Nicholas

    2010-05-13

    The mechanisms of the thermal and photochemical redox reactions of clusters [Fe(III)(8)(mu(4)-O(4))(mu-Pz)(12)X(4)] (Pz = pyrazolate anion, X = Cl or Br) were investigated in this work. Reactions of the complexes with e(-)(sol), C(*)H(2)OH, and several powerful reducing transition metal complexes were investigated using the pulse radiolysis technique. Reaction rates of the outer-sphere electron transfer reactions with transition metal complexes had to be rationalized by invoking the formation of a [Fe(III)(7)Fe(II) '(mu(4)-O(4))(mu-Pz)(12)X(4)](-) intermediate or excited state. A transient species observed in the reaction of the e(-)(sol) with the cubanes can be either an excited state or a reaction intermediate mediating the formation of the stable product, [Fe(III)(7)Fe(II)(mu(4)-O(4))(mu-Pz)(12)X(4)](-). Photoredox reactions, characteristic of the ligand X(-) to Fe(III) charge transfer excited sates, were observed in the 350 nm steady state and 351 nm laser flash irradiations of the cubanes. Quantum yields are limited by the rapid recombination of the photofragments. The charge transfer spectroscopy of the products was rationalized on the basis of parameters derived from the thermal electron transfer reactions.

  13. Refractive index dispersion of AgCl1-xBrx (0≤x≤1) and Ag1-xTlxBr1-xIx (0≤x≤0.05)

    Science.gov (United States)

    Korsakov, Alexandr S.; Vrublevsky, Dmitry S.; Lvov, Alexandr E.; Zhukova, Liya V.

    2017-02-01

    For polycrystalline AgCl1-xBrx (0 ≤ x ≤ 1) and Ag1-xTlxBr1-xIx (0 ≤ x ≤ 0.05) thin plates manufactured by hot embossing, we recorded the ultraviolet (UV) to near-infrared (NIR) transmission spectra in order to reveal the absorption edge and to measure the refractive index at short wavelengths. The former moves towards longer wavelengths and the latter increases significantly, when the substituting agent content in the solid solution (x) is being increased. Using mid-infrared (MIR) spectra, recorded by Fourier-transform infrared spectroscopy (FTIR), we determined both real (n) and imaginary (k) parts of the refractive index at 4.5, 5.0, 8.0, 12.0, 14.0 μm. These data, together with the ones collected earlier with He-Ne laser and at 10.6 μm via FTIR, allow observing that the introduction of a heavy substituting agent into a host lattice forces the refractive index to grow gradually at a fixed wavelength and to fall considerably within each composition (vice versa for the extinction coefficient), especially in the NIR. Fresnel reflection (R) and absorption coefficients (K) were also calculated, and several error-calculation equations for n, k, K, and R were proposed concerning all contributions of each approach used.

  14. The structure of C5H 5RFe (+) (R = F, Cl, Br, I, O, OH, OCH3, C 6H 5, H) ions in the gas phase and the generation of their neutral counterparts by neutralization-reionization mass spectrometry.

    Science.gov (United States)

    Zagorevskii, D V; Holmes, J L; Zverev, D V; Orlova, T Y; Nekrasov, Y S

    1995-12-01

    The structure of C5H5FeR(+·) ions was studied by tandem mass spectromerry that included the neutralization-reionization (NR) method. Halogen-containing species (R = F, Cl, Br, I) showed fragmentation that was consistent with a structure that has the cyclopentadienyl ring and R as separate ligands at the metal atom (structure A). This structure also was identified for C5H5FeO(+) and CpFeOH(+·) ions, but these species also easily isomerized to metal-cyclopentadiene structure, RC5H5Fe(+·) (B), followed by hydrogen rearrangement(s) and CO loss. B was the dominant structure of C5H5FeH(+·) and C5H5FeC6H 5 (+·) ions. All ions that have structure A showed recovery signals in their NR mass spectra that indicated that their stable neutral counterparts were generated. The NR mass spectra also provided complementary information about the structure of ions before neutralization and after reionization.

  15. Electron and electron-phonon effects in quasi-two-dimensional molecular conductor theta-(BETS) sub 4 HgBr sub 4 (C sub 6 H sub 5 Cl): optical investigations at 300-15 K

    CERN Document Server

    Vlasova, R M; Petrov, B V; Semkin, N D; Zhilyaeva, E I; Bogdanova, O A; Lyubovskaya, R N; Graja, A

    2002-01-01

    One studied the polarized spectra of reflection and spectra of optical transmission of theta-(BETS) sub 4 HgBr sub 4 (C sub 6 H sub 5 Cl) quasi-two-dimensional molecular conductor within 700-6500 cm sup - sup 1 range under 300-15 K temperatures and within 9000-40000 cm sup - sup 1 under 300 K for two principal directions within crystal plane parallel to conducting layers of BETS molecules. Under 300 K within IR region the spectra are characterized by the intensive essential peculiarities (1200-1400 cm sup - sup 1) caused by electron-oscillation coupling (EOC). At temperature drop within 180-80 K range one observes in the spectra a Lorentz term with omega sub t = 2900 cm sup - sup 1 and three extra bands within 800-1180 cm sup - sup 1 region caused by EOC. The derived results are indicative of unstable structural distortions along two principal directions in a crystal followed by formation of a charge density comparable wave

  16. Novel CX⋯π halogen bonds in complexes of acetylene and its derivatives of Na and MPH3 (M=Cu, Ag, Au) with XCCF (X=Cl, Br, I).

    Science.gov (United States)

    Zhuo, Hongying; Liu, Mingjuan; Li, Qingzhong; Li, Wenzuo; Cheng, Jianbo

    2014-06-05

    Ab initio calculations have been carried out for a variety of model systems with a T-shaped CX⋯π motif. The CX⋯π interaction of acetylene with the halogen donor molecule XCCF (X=Cl, Br, I) is invariably found to be weak with the interaction energy less than 11kJ/mol in magnitude. Substitution of the two protons in acetylene with more electron-donating sodium atoms increases the π electron density in the CC bond and leads to a substantial enhancement in its interaction with the halogen donor. The calculated interaction energies increase to as much as 73kJ/mol in the case of C2Na2-ICCF. The interaction of XCCF with a model coinage metal ethynide, H3PMCCMPH3 (M=Cu, Ag, Au), is intermediate between these two extremes, and the interaction energy is related to the nature of coinage metals. The CX⋯π halogen bonds have been analyzed with natural bond orbital, atoms in molecules, and energy decomposition.

  17. Thermal Behavior and Decomposition Kinetics of the Complexes of CuX2 (X=NO3, Br, Cl and ClO4) with 3,3′-Dimethyl-1-(1 H-1,2,4-triazol-1-yl)-2-butanone

    Institute of Scientific and Technical Information of China (English)

    LU,Zhen-Rong(陆振荣); DING,Yuan-Chen(丁元晨); XU,Ying(徐颖); LI,Bao-Long(李宝龙); ZHANG,Yong(张勇)

    2004-01-01

    The thermal behaviors of the complexes of Cu(DMTZB)4X2 (DMTZB =3,3′-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone, X=NO3 or ClO4) and Cu(DMTZB)2X2 (X = Br or C1) in a nitrogen atmosphere were studied under the non-isothermal conditions by simultaneous TG-DTG-DSC, EDS and elemental analysis techniques. The results showed that their decomposition proceeded in three different ways mainly depending on the anions in the molecules. The heat effect associated with the decomposition step of DMTZB molecules was also different. The decomposition mechanisms and the kinetic parameters of DMTZB were determined and calculated by jointly using four methods, which showed that its pyrolysis was controlled by D3 mechanism but with different activation energies and pre-exponential factors for different complexes.

  18. Anticooperativity of FHF hydrogen bonds in clusters of the type F- × (HF)n, RF × (HF)n and XF × (HF)n, R = alkyl and X = H, Br, Cl, F

    Science.gov (United States)

    Kucherov, S. Yu.; Bureiko, S. F.; Denisov, G. S.

    2016-02-01

    Properties of twenty five hydrogen-bonded complexes, namely, F- × (HF)n (n = 1-6), RF × (HF)n (R = t-Bu, i-Pr, Et, Me; n = 1-3), XF × (HF)n (X = H, Br, Cl; n = 1-2), and FF…HF with the hydrogen bond energy varying in a wide range have been calculated using ab initio methods at the MP2/6-31++G** level. For the first time, the energies, geometrical parameters and vibrational frequencies are obtained for the series of clusters, where the bonding character changes from covalent to van der Waals on the variation of proton-acceptor ability of the base, and the energies are in the range of 45-1 kcal/mol. The mutual influence of multiple hydrogen bonds of F…HF type in clusters, in which a fluorine anion or an atom participates in hydrogen bond formation as the acceptor, is systematically investigated. The relative changes in the values of the considered parameters on the sequential addition of an HF molecule (anticooperativity) were determined. It was shown that non-additivity of the interaction is most strongly pronounced in the energy and vibrational frequency values, geometrical parameters of hydrogen bonds are less sensitive to the mutual influence. The anticooperative effect is more pronounced on the hydrogen bridge length R(F...F) than on the geometry of proton donor r(HF). The hydrogen bond formation and the increase of the number n of ligands lead to successive lengthening of the r(XF) bond adjacent to the hydrogen bridge. The length of an XF bond changes stronger on formation of each hydrogen bond than the HF bond length.

  19. Kinetics and Mechanism of Cationic Flexible Nanoparticles (CFN) - Catalyzed Piperidinolysis of Anionic Phenyl Salicylate: CFN = TTABr/MX/H2O with MX = NaCl, NaBr; CnH2n+1CO2Na, n = 4, 5, 6 and 7.

    Science.gov (United States)

    Mohd Noh, Muhammad Azri; Khalid, Khalisanni; Ariffin, Azhar; Khan, Mohammad Niyaz

    2016-01-01

    The present study is focused on the effect of the TTABr/MX/H2O-nanoparticles on the rate of piperidinolysis of ionized phenyl salicylate where TTABr represents tetradecyltrimethylammonium bromide and MX = NaCl, NaBr and CnH2n+1CO2Na with n = 4, 5, 6 and 7. Pseudo-first-order rate constant for the piperidinolysis of ionized phenyl salicylate at 35°C and constant concentration [PSa(-)]T = 0.2 mM, [Pip]T = 0.1 M, [NaOH] = 30 mM, [TTABr]T and different [MX] follow an empirical relationship which gives two empirical constant, (X)kcat and K(X/S). The value of relative counterion (X) binding constant, RX(Br) were calculated from the relationship; RX(Br) = (X)kcat/(Br)kcat. The values of RX(Br) for X = C4H9CO2(-), C5H11CO2(-), C6H13CO2(-), and C7H15CO2(-) are increasing with increase in the number of alkyl chain of counterion X.

  20. Recent Advances in the High Performance BiOX(X=Cl, Br, I) Based Photo-catalysts%基于BiOX(X=Cl、Br、I)新型高性能光催化材料的最新研究进展

    Institute of Scientific and Technical Information of China (English)

    刘家琴; 吴玉程

    2015-01-01

    Bismuth-based semiconductor of BiOX(X=Cl, Br, I) has proved to be a new promising photocatalytic material due to its unique layered crystal structure and suitable band gaps, which exhibits superior photocatalytic performance and high stability. In this review, some key scientific topics in terms of photocatalysis of BiOX(X=Cl, Br, I) were firstly addressed, then the effective modification methods were comprehensively sum-marized, including microstructure adjustment, heterojunction construction, noble-metal deposition, doping, sur-face sensitization, etc. In addition, the research progress in catalyst immobilization by loading nano-structured BiOX(X=Cl, Br, I) onto appropriate carriers were also reviewed. Generally, this review presents the most recent advances of high performance of the BiOX(X=Cl, Br, I) based photocatalysts in depth and also prospects the re-search trend of the BiOX(X=Cl, Br, I) catalyst.%铋系半导体 BiOX(X=Cl、Br、I)因其独特的层状结构和合适的禁带宽度而表现出优异的光催化活性与稳定性,已成为光催化材料领域极具应用前景的材料体系。本文首先针对BiOX(X=Cl、Br、I)光催化材料研究中的关键科学问题进行了深入分析,进一步综述了国内外解决上述关键问题所采取的有效措施,包括:微结构调控、半导体复合、贵金属沉积、离子掺杂和表面敏化等,并针对纳米结构BiOX(X=Cl、Br、I)负载于合适载体上实现固载的研究进展进行了概述,从而对基于BiOX(X=Cl、Br、I)新型高性能光催化材料的最新研究进展进行了全面深入的综述,最后展望了BiOX光催化材料的研究方向与趋势。

  1. Cd4As2Br3

    Directory of Open Access Journals (Sweden)

    Mohammed Kars

    2014-03-01

    Full Text Available Single crystals of Cd4As2Br3 (tetracadmium biarsenide tribromide were grown by a chemical transport reaction. The structure is isotypic with the members of the cadmium and mercury pnictidohalides family with general formula M4A2X3 (M = Cd, Hg; A = P, As, Sb; X = Cl, Br, I and contains two independent As atoms on special positions with site symmetry -3 and two independent Cd atoms, of which one is on a special position with site symmetry -3. The Cd4As2Br3 structure consists of AsCd4 tetrahedra sharing vertices with isolated As2Cd6 octahedra that contain As–As dumbbells in the centre of the octahedron. The Br atoms are located in the voids of this three-dimensional arrangement and bridge the different polyhedra through Cd...Br contacts.

  2. NQR and X-ray crystal structure studies of cadmium halide complexes: [C(NH{sub 2}){sub 3}]CdI{sub 3} and [4-ClC{sub 6}H{sub 5}NH{sub 3}]{sub 3}CdBr{sub 5}

    Energy Technology Data Exchange (ETDEWEB)

    Gesing, Thorsten M.; Lork, Enno [Bremen Univ. (Germany). MAPEX Center for Material and Processes; Terao, Hiromitsu [Tokushima Univ. (Japan). Faculty of Integrated Arts and Sciences; Ishihara, Hideta [Saga Univ. (Japan). Faculty of Culture and Education

    2016-05-01

    The crystal structures of [C(NH{sub 2}){sub 3}]CdI{sub 3} (1) and [4-ClC{sub 6}H{sub 5}NH{sub 3}]{sub 3}CdBr{sub 5} (2) have been determined at 100 K: monoclinic, Cc, a = 828.75(3) pm, b = 1615.31(5) pm, c = 810.64(3) pm, and β = 106.5820(10) for 1; monoclinic, P2{sub 1}/c, a = 1486.93(5) pm, b = 794.31(3) pm, c = 2290.59(7) pm, and β = 99.6830(10) for 2. The structure of 1 has an infinite chain of anions consisting of [CdI{sub 4}] tetrahedra sharing two corners. The structure of 2 has an infinite chain of anions consisting of [CdBr{sub 6}] octahedra sharing two corners in cis positions. In both structures, isolated cations are connected to the anion chains through weak hydrogen bonds Cd-X..H to result in three-dimensional network structures. In accordance with the crystal structures, three {sup 127}I (m = ±1/2 <-> m = ±3/2), five {sup 81}Br, and three {sup 35}Cl nuclear quadrupole resonance (NQR) lines were observed for 1 and 2. The NQR spectra reflect the anion chain structures and their weak hydrogen bonds. The MO calculations of the models [Cd{sub 5}I{sub 16}]{sup 6-} for 1 and [Cd{sub 3}Br{sub 16}]{sup 10-} for 2 estimate only about half the values for the NQR frequencies but give accurate electric field gradient directions.

  3. Normal coordinate analysis and DFT calculations of the vibrational spectra for lanthanide(III) complexes with 3-bromo-4-methoxy-2,6-lutidine N-oxide: LnCl 3(3Br4CH 3OC 7H 7NO) 3 (Ln=Pr, Nd, Sm, Eu, Gd, Dy)

    Science.gov (United States)

    Godlewska, P.; Ban-Oganowska, H.; Macalik, L.; Hanuza, J.; Oganowski, W.; Roszak, S.; Lipkowski, P.

    2006-01-01

    The results of the FT-Raman and FT-IR studies of the LnCl 3(LNO) 3 type complexes (where Ln=Pr, Nd, Sm, Eu, Gd, Dy and LNO=3-Br-4-CH 3OC 7H 7NO) are presented. The spectral contours observed in the regions of the lanthanide-oxygen, lanthanide-chlorine and nitrogen-oxygen vibrations are employed in the discussion of the molecular structure of the complex ions and the local symmetry of the LnCl 3(ON) 3 polyhedron. The discussion of the vibrational spectra is based on the classical normal coordinate analysis and its results are compared to the results of DFT quantum chemical calculations performed for complete molecule. The normal coordinate analysis has been performed for PrCl 3(ON) 3 and DyCl 3(ON) 3 molecular systems, which have been treated as a different 'isotopic units'. Basing on the predominant PED contributions of the respective internal coordinates the assignment of the normal vibrations has been proposed.

  4. The BR eigenvalue algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Geist, G.A. [Oak Ridge National Lab., TN (United States). Computer Science and Mathematics Div.; Howell, G.W. [Florida Inst. of Tech., Melbourne, FL (United States). Dept. of Applied Mathematics; Watkins, D.S. [Washington State Univ., Pullman, WA (United States). Dept. of Pure and Applied Mathematics

    1997-11-01

    The BR algorithm, a new method for calculating the eigenvalues of an upper Hessenberg matrix, is introduced. It is a bulge-chasing algorithm like the QR algorithm, but, unlike the QR algorithm, it is well adapted to computing the eigenvalues of the narrowband, nearly tridiagonal matrices generated by the look-ahead Lanczos process. This paper describes the BR algorithm and gives numerical evidence that it works well in conjunction with the Lanczos process. On the biggest problems run so far, the BR algorithm beats the QR algorithm by a factor of 30--60 in computing time and a factor of over 100 in matrix storage space.

  5. Hydrogen for X-group exchange in CH3X, X = Cl, Br, I, OMe and NMe2 byMonomeric [1,2,4-(Me3C)3C5H2]2CeH: Experimental and Computational Support for a Carbenoid Mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Werkema, Evan; Andersen, Richard; Yahia, Ahmed; Maron, Laurent; Eisenstein, Odile

    2009-05-15

    The reaction between [1,2,4-(Me3C)3C5H2]2CeH, referred to as Cp'2CeH, andCH3X where X is Cl, Br, I, OMe and NMe2, are described. The reactions fall intothree distinct classes. Class a, where X = Cl, Br and I rapidly form Cp'2CeX and CH4without formation of identifiable intermediates in the 1H NMR spectra. Class b, whereX = OMe proceeds rapidly to Cp'2Ce(eta2-CH2OMe) and H2 and then to Cp'2CeOMeand CH4. The methoxymethyl derivative is sufficiently stable to be isolated andcharacterized and it is rapidly converted to Cp'2CeOMe in presence of BPh3. Class c,where X = NMe2 does not result in formation of Cp'2CeNMe2, but deuterium labelingexperiments show that H for D exchange occurs in NMe3. Density functionalcalculations DFT(B3PW91) on the reaction of (C5H5)2CeH, referred to as Cp2CeH,and CH3X show that the barrier for alpha-CH activation, resulting in formation ofCp2Ce(eta2-CH2X), proceeds with a relatively low activation barrier (DeltaG++) but thesubsequent ejection of CH2 and trapping by H2 has a higher barrier; the height of thesecond barrier lies in the order F, Cl, Br, I< OMe<< NMe2, consistent with theexperimental studies. The DFT calculations also show that the two-step reaction,which proceeds through a carbenoid intermediate, has a lower barrier than a directone-step sigma bond metathesis mechanism. The reaction of Cp2CeCH2OMe and BPh3 is calculated to be a low barrier process and the ylide, CH2(+)BPh3(-), is a transition state and not an intermediate.

  6. Thermal Variance Investigation and Scintillation Mechanisms of Cs2LiLaBr6-xClx:Ce (CLLBC) and Cs2LiYBr6:Ce (CLYB)

    Energy Technology Data Exchange (ETDEWEB)

    Coupland, Daniel David Schechtman [Los Alamos National Laboratory; Budden, Brent Scott [Los Alamos National Laboratory; Stonehill, Laura Catherine [Los Alamos National Laboratory

    2015-11-23

    We perform an investigation into the scintillation processes and performance of elpasolites Cs2LiLaBr6-xClx:Ce (CLLBC) and Cs2LiYBr6:Ce (CLYB) using a thermal cycle over a range of -20 to +50º C. At 10º increments, we acquire data with both a waveform digitizer and charge-integrating electronics. We identify decay components and evaluate decay times, thermal neutron gamma-equivalent energy (GEE), and pulse shape discrimination (PSD) performance. Results are compared to common Cs2LiYCl6:Ce (CLYC).

  7. The association between content of the elements S, Cl, K, Fe, Cu, Zn and Br in normal and cirrhotic liver tissue from Danes and Greenlandic Inuit examined by dual hierarchical clustering analysis

    DEFF Research Database (Denmark)

    Laursen, Jens; Milman, Nils; Pind, N.;

    2014-01-01

    contents according to calculated similarities, one clustering elements according to correlation coefficients between the element contents, both using Euclidian distance and Ward Procedure. RESULTS: One dendrogram separated subjects in 7 clusters showing no differences in ethnicity, gender or age....... The analysis discriminated between elements in normal and cirrhotic livers. The other dendrogram clustered elements in four clusters: sulphur and chlorine; copper and bromine; potassium and zinc; iron. There were significant correlations between the elements in normal liver samples: S was associated with Cl, K...

  8. Versão brasileira da Escala de Avaliação da Cognição em Esquizofrenia (SCoRS-Br: validação em contextos clínicos sem informantes

    Directory of Open Access Journals (Sweden)

    Breno de Castro Ferreira Junior

    2010-01-01

    Full Text Available OBJETIVO: A SCoRS é uma medida coprimária de avaliação da cognição na esquizofrenia, baseada em entrevista, relacionada à performance cognitiva e ao funcionamento no mundo real. Em sua versão original, envolve entrevistas com pacientes e informantes. O objetivo do presente trabalho foi buscar evidências de validade de construto convergente e de fidedignidade da versão brasileira da SCoRS (SCoRS-Br em contextos sem disponibilidade de informantes qualificados. MÉTODO: Foram incluídos 49 pacientes com diagnóstico de esquizofrenia, segundo o DSM-IV. A validação de construto convergente foi realizada utilizando-se o teste R1 e o Miniexame do Estado Mental (MEEM como instrumentos-padrão. Estimativas de correlação foram avaliadas pelo método de Pearson. Avaliou-se, ainda, a consistência interna da SCoRS. RESULTADOS: A correlação de Pearson entre os resultados da SCoRS sob a perspectiva do entrevistador e os resultados do teste R1 mostrou-se baixa, mas significativa. O coeficiente de Cronbach foi de 0,8829 para a SCoRS examinador e 0,8468 para a SCoRS paciente e o split-half foi de 0,811 e 0,806, respectivamente. CONCLUSÕES: Os resultados evidenciam a validade convergente e fidedignidade da SCoRS, mesmo empregada sem a utilização de informantes. Estudos são necessários para a investigação dos demais critérios de validação.

  9. Thermopower studies of a series of salts of tetramethyltetrathiafulvalene [(TMTTF)2X, X=Br, ClO4, NO3, SCN, BF4, AsF6, and PF6

    DEFF Research Database (Denmark)

    Mortensen, Kell; Conwell, E. M.; Fabre, J. M.

    1983-01-01

    Thermoelectric power measurements on a group of tetramethyltetrathiafulvalene (TMTTF)2X salts show a wide variety of behavior. In the range of temperatures 300≥T≳100 K several of the salts (X=BF4, ClO4, NO3, SCN) have a constant thermopower S≃35 μV/K, while the PF6 and AsF6 salts have S∝1 / T...... vs T. We give arguments that the gap at the Fermi energy exists at temperatures above the maximum as well. The existence of a gap is good evidence that the material is characterized by Coulomb repulsion U for a second electron on a site larger than the bandwidth 4t. However, the constant finite S...

  10. Ammonium dynamics in the disordered alpha-phase of K sub 1 sub - sub x (NH sub 4) sub x Y (Y = Cl, Br, I). A neutron scattering study

    CERN Document Server

    Natkaniec, I; Smirnov, L S

    2002-01-01

    The effect of temperature and concentration on the lattice parameters and amplitude-weighted phonon density of states in mixed salts of ammonium-potassium halides is investigated by neutron powder diffraction and incoherent inelastic neutron scattering. In the disordered alpha-phase (NaCl type) ammonium ions exhibit a fast stochastic reorientation at phonon frequency rates down to ca. 80 K. At 10 K, the incoherent inelastic neutron scattering spectra display four distinct ammonium excitations: two (resonant) modes below and two (localized) above the Debye cut-off energy of potassium halides. High-frequency localized modes correspond to translational and librational vibrations of NH sub 4 ions. These modes are typical for the ordered phases of ammonium halides. The effect of ammonium concentration on localized and resonant modes is studied for the K sub 1 sub - sub x (NH sub 4) sub x I mixed salts. The harmonic excitations of ammonium in a hypothetical low-temperature alpha-phase of NH sub 4 I are approximated...

  11. Reactor BR2. Introduction

    Energy Technology Data Exchange (ETDEWEB)

    Gubel, P

    2001-04-01

    The BR2 is a materials testing reactor and is still one of SCK-CEN's important nuclear facilities. After an extensive refurbishment to compensate for the ageing of the installation, the reactor was restarted in April 1997. During the last three years, the availability of the installation was maintained at an average level of 97.6 percent. In the year 2000, the reactor was operated for a total of 104 days at a mean power of 56 MW. In 2000, most irradiation experiments were performed in the CALLISTO PWR loop. The report describes irradiations achieved or under preparation in 2000, including the development of advanced facilities and concept studies for new programmes. An overview of the scientific irradiation programmes as well as of the R and D programme of the BR2 reactor in 2000 is given.

  12. Ligand and substrate effects in gas-phase reactions of NiX(+)/RH couples (X=F, Cl, Br, I; R=CH3, C2H5, nC3H7, nC4H9).

    Science.gov (United States)

    Schlangen, Maria; Schröder, Detlef; Schwarz, Helmut

    2007-01-01

    The reactions of small saturated hydrocarbons by gaseous nickel cations NiX+ (X=F, Cl, Br, I) are investigated by means of electrospray ionization mass spectrometry. The halide cations are obtained from solutions of the corresponding Ni(II) salts in water or methanol as solvents. NiF+ is the only Ni(II) halide complex that brings about thermal activation of methane. The branching ratios of the observed reactions with C2H6, C3H8, and nC4H10 are shifted systematically by changing the nature of both the ligand X and the substrate RH. In the elimination of HX (X=F, Cl, Br, I), the formal oxidation state of the metal ion appears to be conserved, and the importance of this reaction channel decreases in going from NiF+ to NiI+. A reversed trend is observed in the losses of small closed-shell neutral molecules, that is, H2, CH4 and C2H6, which dominate the gas-phase ion chemistry of NiI+/RH couples. Additionally, inner-sphere electron-transfer reactions take place for a few systems, that is, the delivery of hydride or methanide ions from the hydrocarbon to NiX+ in the course of which the hydrocarbon is converted to a carbenium ion and the cationic metal complex gives rise to a neutral RNiX molecule (R=H, CH3). This process gains importance with decreasing atomic number of the halides and with increasing the size of the alkane. Thus, it constitutes the major pathway in the reactions of NiF+ with propane and n-butane, whereas it is not observed for any of the NiI+/RH couples investigated. Concerning the regioselectivity of the reactions with propane and n-butane, heterolytic cleavage of secondary carbon--hydrogen bonds is clearly preferred compared to that of primary ones, as revealed by deuterium labeling studies. For the NiF+/C3H8 couple, the selectivity of the hydride transfer is as large as 360 in favor of the secondary positions. Though smaller, large preferences for the activation of secondary C--H bonds are also operative in homolytic bond activation of RH (R=nC3H7, n

  13. Correlating the Charge Trap Characteristics of ACEL Phosphor Powders ZnS. Cu, X(X=Cl, Br) with Their Electroluminescence Spectra%ACEL 荧光粉粉末 ZnS:Cu,X 的电荷陷阱的性质与其电致发光频谱之间的联系

    Institute of Scientific and Technical Information of China (English)

    Robert Withnall; Jack Silver; Terry G.Ireland; Paul J.Marsh; George R. Fern

    2008-01-01

    ZnS:Cu,X(X = Cl,Br,I) ACEL 荧光粉的性质主要决定于 Cu 发光中心的电子发光复合、ZnS 点阵中电子的注入效率、诱捕电子和逃逸电子的比率.热致发光中的电子陷阱依赖于掺杂剂以及荧光粉制备方法.文章描述了 ACEL 荧光粉的退火过程对其电致发光性质的深远影响.从热释光发光曲线上,我们可以看到烧结条件对电子陷阱特征的作用.由于荧光粉的 ACEL 性质与电子陷阱有关,为了提高荧光粉的性能,对电子陷阱的成因和所起的作用的了解就显得尤为重要.%The performance of ZnS: Cu, X (X = Cl, Br, I) ACEL phosphor powders is critically dependent on the efficient injection of charge and the rates of trapping and de-trapping of these charges in the ZnS lat- tice, in addition to radiative recombination of the charges at luminescent Cu centres. The characterisation of the charge traps using thermoluminescence is reported and it is shown how these charge traps depend on the identities of the dopant ions and the synthetic route used in the phosphor preparation. We describe how the thermal annealing history of ACEL phosphor powders critically affects their electroluminescence per- formance. This is shown to be due to the dependence of the characteristics of the electron traps on the fir-ing conditions, as is made evident from their thermally stimulated luminescence curves. As the ACEL per-formance of the phosphors is related to the charge traps (that are characterised by the thermoluminescence experiments) a full understanding of their origin and role is of fundamental importance if the aim is to im-prove phosphor performance.

  14. Mixed valency of Cu, electron-mass enhancement, and three-dimensional arrangement of magnetic sites in the organic conductors (R1,R2-N,N'-dicyanoquinonediimine)2Cu (where R1,R2=CH3,CH3O,Cl,Br)

    Science.gov (United States)

    Kobayashi, H.; Miyamoto, A.; Kato, R.; Sakai, F.; Kobayashi, A.; Yamakita, Y.; Furukawa, Y.; Tasumi, M.; Watanabe, T.

    1993-02-01

    The unique molecular conductors with pπ-d mixing band structures (R1,R2-N,N'-dicyanoquinonediimine)2Cu [(R1,R2-DCNQI)2Cu] (R1,R2=CH3,CH3O,Cl,Br) were examined. General features of the phase diagram of the DCNQI-Cu system were depicted. A region that is related to the existence of anomalously heavy-metal electrons has been found. The T2 dependence of the low-temperature resistivity of the alloyed system (DMe1-xMeBrx-DCNQI)2Cu (where Me=CH3) suggests a large enhancement of the electron mass at the critical situation where the system begins to exhibit a characteristic metal instability. The mixed valency of Cu (Cu+1.3) in (DMe-DCNQI)2Cu was confirmed by ir experiments performed on neutral DMe-DCNQI crystals and (DMe-DCNQI)2M (M=Li, Ba, Cu). The same conclusion was also derived from a low-temperature x-ray-diffraction experiment. The gradual temperature dependences of the ir absorption intensities of totally symmetric modes of (DBr-DCNQI)2Cu observed below the metal-insulator transition temperature (TMI) are in contrast with the discontinuous resistivity and susceptibility changes at TMI. This may be attributable to the existence of two driving forces characterizing the M-I transition. One is the sharp charge ordering in Cu sites and the other is the continuous development of charge-density waves on DCNQI stacks. The arrangement of Cu2+ and Cu+ below TMI was determined by an x-ray crystal-structure analysis of the threefold insulating phase of (MeBr-DCNQI)2Cu at 110 K. The nearest-neighbor Cu2+ ions interact with each other via two DCNQI molecules. A plausible spin structure of the antiferromagnetic ground state was proposed. According to this spin-structure model, the magnetic moments of Cu2+ along the crystallographic c axis will be arranged ferromagnetically.

  15. Modeling the observed tropospheric BrO background: Importance of multiphase chemistry and implications for ozone, OH, and mercury

    Science.gov (United States)

    Schmidt, J. A.; Jacob, D. J.; Horowitz, H. M.; Hu, L.; Sherwen, T.; Evans, M. J.; Liang, Q.; Suleiman, R. M.; Oram, D. E.; Le Breton, M.; Percival, C. J.; Wang, S.; Dix, B.; Volkamer, R.

    2016-10-01

    Aircraft and satellite observations indicate the presence of ppt (ppt ≡ pmol/mol) levels of BrO in the free troposphere with important implications for the tropospheric budgets of ozone, OH, and mercury. We can reproduce these observations with the GEOS-Chem global tropospheric chemistry model by including a broader consideration of multiphase halogen (Br-Cl) chemistry than has been done in the past. Important reactions for regenerating BrO from its nonradical reservoirs include HOBr + Br-/Cl- in both aerosols and clouds, and oxidation of Br- by ClNO3 and ozone. Most tropospheric BrO in the model is in the free troposphere, consistent with observations and originates mainly from the photolysis and oxidation of ocean-emitted CHBr3. Stratospheric input is also important in the upper troposphere. Including production of gas phase inorganic bromine from debromination of acidified sea salt aerosol increases free tropospheric Bry by about 30%. We find HOBr to be the dominant gas-phase reservoir of inorganic bromine. Halogen (Br-Cl) radical chemistry as implemented here in GEOS-Chem drives 14% and 11% decreases in the global burdens of tropospheric ozone and OH, respectively, a 16% increase in the atmospheric lifetime of methane, and an atmospheric lifetime of 6 months for elemental mercury. The dominant mechanism for the Br-Cl driven tropospheric ozone decrease is oxidation of NOx by formation and hydrolysis of BrNO3 and ClNO3.

  16. C6H6/C2H2…(HX)2(X=F,Cl,Br,I)分子间相互作用研究%Research on the interaction between molecules of C6H6/C2H2···(HX)2

    Institute of Scientific and Technical Information of China (English)

    阳杰; 叶青; 肖扬; 赵培培; 张霞; 李少波; 叶朗; 席小倩

    2015-01-01

    采用从头算MP2方法,对乙炔分子中的π键与(HX)2(X=F,Cl,Br,I)形成的典型X-H···π键复合物进行了系统的研究,并对构建的复合物结构、相互作用能和BSSE进行了优化计算,对计算结果在结构、分子间相互作用能等参数进行分析,最后对C6H6中的π键与(HCl)2形成的典型X-H…π键复合物进行计算研究,并比较炔烃和芳香烃中的两种π键与卤化氢形成的复合物在氢键性质差异。研究结果表明,C2H2···(HX)2复合物体系随着卤素原子序数的递增,结构参数都出现了周期性增加,复合物的相互作用能在整体上呈现减小的总趋势;C6H6···(HCl)2复合物相互作用明显强于C2H2···(HCl)2复合物。%Applyingab initio theoretical MP2 method studies on the complex of C2H2 and(HX)2(X=F,Cl,Br,I),which formed by X-H···π bond.They optimized the complexes,then,calculated the BSSE and the binding energy of different systems, analysis the calculation results in the geometry, intermolecular interaction energy parameters, and finally the typicalπ bond ofC6H6molecule and (HCl)2 form ofX-H···π bond complexes have been studied, composites and compare alkyne to aromatic hydrocarbon twoπ bond with a hydrogen halide formed by the difference in the nature of hydrogen bonding.The results demonstrated that C2H2···(HX)2,with increasing halogen atomic number,from HF to HI,the bond length have all increasing,however,the binding energy of complex and X-H···π interaction present in the overall decreasing trend, correspondingX-H···πinteraction weakened;C6H6···(HCl)2 complex interaction was stronger than C2H2···(HCl)2 complex.

  17. Dynamic and static behavior of hydrogen bonds of the X-H···π type (X = F, Cl, Br, I, RO and RR'N; R, R' = H or Me) in the benzene π-system, elucidated by QTAIM dual functional analysis.

    Science.gov (United States)

    Sugibayashi, Yuji; Hayashi, Satoko; Nakanishi, Waro

    2015-11-21

    Dynamic and static behavior of the X-H-*-π interactions in X-H-*-π(C6H6) (X = F, Cl, Br, I, HO, MeO, H2N, MeHN and Me2N) is elucidated by QTAIM-DFA (QTAIM dual functional analysis), which we proposed recently, as the first step to clarify various types of X-H-*-π interactions. The asterisk * emphasizes the existence of the bond critical point (BCP) on the interaction in question. Total electron energy densities (H(b)(r(c))) are plotted versus H(b)(r(c)) - V(b)(r(c))/2 [=(ℏ(2)/8m)∇(2)ρ(b)(r(c))] at BCPs in QTAIM-DFA, where V(b)(r(c)) are potential energy densities at BCPs. In our treatment, data for the perturbed structures around the fully optimized ones are employed, in addition to those for the fully optimized structures. Data from the fully optimized structures are analyzed by the polar coordinate (R, θ) representation. Each plot for an interaction, containing data from the perturbed structures, shows a specific curve, which provides important information. The plot is expressed by (θ(p), κ(p)): θ(p) corresponds to the tangent line of the plot and κ(p) is the curvature. θ and θ(p) are measured from the y-axis and the y-direction, respectively. While (R, θ) correspond to the static nature, (θ(p), κ(p)) represent the dynamic nature of interactions. The nature of the X-H-*-π(C6H6) interactions is well specified by (R, θ) and (θ(p), κ(p)). All interactions, examined in this work, are classified by the pure closed shell interactions and predicted to have the van der Waals nature.

  18. Phase Diagram of the System KCI-CsBr-CaBr2%KCI-CsBr-CaBr2相图的研究

    Institute of Scientific and Technical Information of China (English)

    包新华; 陈华莉; 陆文聪; 阎立诚

    2001-01-01

    A computer prediction for the regularities of formation of binary bromide system was made. The results indicate that CsBr-CaBr2 molten salt system is binary complex compound-forming system. The phase diagram of CsBr-CaBr2 system has been determined by visual polythermal method in order to prove the prediction. The phase diagrams of the quasibinary system KCl-CsBr, KC1-CaBr2 and the quasiternary system CsBr-CaBr2-KC1 were determined by using visual polythermal method. The phase diagrams of CsBr-CaBr2 and KCl-CaBr2 show that the intermediate compound is formed. The results are in agreement with the computer prediction. Here, the various parts of the phase diagram of the quasiternary system CsBr-CaBr2-KCl were discussed.

  19. Phase Diagram of the System KCI-CsBr-CaBr2%KCI-CsBr-CaBr2相图的研究

    Institute of Scientific and Technical Information of China (English)

    包新华; 陈华莉; 陆文聪; 阎立诚

    2000-01-01

    A computer prediction for the regularities of formation of binary bromide system was made. The results indicate that CsBr-CaBr2 molten salt system is binary complex compound-forming system. The phase diagram of CsBr-CaBr2 system has been determined by visual polythermal method in order to prove the prediction. The phase diagrams of the quasibinary system KCl-CsBr, KC1-CaBr2 and the quasiternary system CsBr-CaBr2-KC1 were determined by using visual polythermal method. The phase diagrams of CsBr-CaBr2 and KCl-CaBr2 show that the intermediate compound is formed. The results are in agreement with the computer prediction. Here, the various parts of the phase diagram of the quasiternary system CsBr-CaBr2-KCl were discussed.

  20. 3c/4e [small sigma, Greek, circumflex]-type long-bonding competes with ω-bonding in noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I): a NBO/NRT perspective.

    Science.gov (United States)

    Zhang, Guiqiu; Li, Hong; Weinhold, Frank; Chen, Dezhan

    2016-03-21

    Noble-gas hydrides HNgY are frequently described as a single ionic form (H-Ng)(+)Y(-). We apply natural bond orbital (NBO) and natural resonance theory (NRT) analyses to a series of noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I) to gain quantitative insight into the resonance bonding of these hypervalent molecules. We find that each of the studied species should be better represented as a resonance hybrid of three leading resonance structures, namely, H-Ng(+ -):Y (I), H:(- +)Ng-Y (II), and H^Y (III), in which the "ω-bonded" structures I and II arise from the complementary donor-acceptor interactions nY → σ*HNg and nH → σ*NgY, while the "long-bond" ([small sigma, Greek, circumflex]-type) structure III arises from the nNg → [small sigma, Greek, circumflex]*HY/[small sigma, Greek, circumflex]HY interaction. The bonding for all of the studied molecules can be well described in terms of the continuously variable resonance weightings of 3c/4e ω-bonding and [small sigma, Greek, circumflex]-type long-bonding motifs. Furthermore, we find that the calculated bond orders satisfy a generalized form of "conservation of bond order" that incorporates both ω-bonding and long-bonding contributions [viz., (bHNg + bNgY) + bHY = bω-bonding + blong-bonding = 1]. Such "conservation" throughout the title series implies a competitive relationship between ω-bonding and [small sigma, Greek, circumflex]-type long-bonding, whose variations are found to depend in a chemically reasonable manner on the electronegativity of Y and the outer valence-shell character of the central Ng atom. The calculated bond orders are also found to exhibit chemically reasonable correlations with bond lengths, vibrational frequencies, and bond dissociation energies, in accord with Badger's rule and related empirical relationships. Overall, the results provide electronic principles and chemical insight that may prove useful in the rational design of noble-gas hydrides of

  1. Reaction mechanism and structure-reactivity relationships in the stereospecific 1,4-polymerization of butadiene catalyzed by neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X- = Cl-, Br-, I-): a comprehensive density functional theory study.

    Science.gov (United States)

    Tobisch, S; Taube, R

    2001-09-03

    For the first time, a comprehensive and consistent picture of the catalytic cycle of 1,4-polymerization of butadiene with neutral dimeric allylnickel(II) halides [Ni(C3H5)X]2 (X = Cl- (I), Br- (II), and I- (III)) as single-site catalysts has been derived by means of quantum chemical calculations that employ a gradient-corrected density-functional method. All crucial reaction steps of the entire catalytic course have been scrutinized, taking into account butadiene pi complex formation, symmetrical and asymmetrical splitting of dimeric pi complexes, cis-butadiene insertion, and anti-syn isomerization. The present investigation examines, in terms of located structures, energies and activation barriers, the participation of postulated intermediates, in particular it aimed to clarify whether monomeric or dimeric species are the catalytically active species. Prior qualitative mechanistic assumptions are substituted by the presented theoretically well-founded and detailed analysis of both the thermodynamic and the kinetic aspects, that substantially improve the insight into the reaction course and enlarge them with novel mechanistic proposals. From a mechanistic point of view, all three catalysts exhibit common characteristics. First, chain propagation occurs by cis-butadiene insertion into the pi-butenylnickel(II) bond with nearly identical intrinsic free-energy activation barriers. Second, the reactivity of syn-butenyl forms is distinctly higher than that of anti forms. Third, the chain-propagation step is rate-determining in the entire polymerization process, and the pre-established anti-syn equilibrium can always be regarded as attained. Accordingly, neutral dimeric allylnickel(II) halides catalyze the formation of a stereo-regular trans-1,4-polymer under kinetic control following the k1t channel with butenyl(halide)(butadiene)NiII complexes being the catalytically active species. Production of a stereoregular cis-1,4-polymer with allylnickel chloride can only be

  2. The CsBr-AlBr3 Phase Diagram and The Crystal Structure of CsAlBr4

    DEFF Research Database (Denmark)

    Berg, Rolf W.

    1997-01-01

    The phase diagram in the CsBr-AlBr3 system has been reinvestigated. An adjusted liquidus diagram is given, showing the compound CsAlBr4 which melts congruently at 360 oC. The lack of consistency among previous results is presumably due to the presence of oxide impurities formed by attack of bromide...

  3. Stig Brøgger's Artists' Books

    DEFF Research Database (Denmark)

    Ørum, Tania; Hvis Kromann, Thomas

    Introduction and presentation of the many artist's books made by the Danish artist Stig Brøgger......Introduction and presentation of the many artist's books made by the Danish artist Stig Brøgger...

  4. Magnetic dilution in the cadmium-doped spin ladder compound Cdx Cu1 - x (quinoxaline) Br2

    Science.gov (United States)

    Keith, Brian; Landee, Chris; Turnbull, Mark

    2011-03-01

    Both Cu (quinoxaline) (Br2) and Cu (quinoxaline) (Cl2) are examples of molecule-based magnets where the CuX4 dimers are linked into ladders by quinoxaline molecules, where X is either Cl or Br. The rung exchange occurs through the bridging halides while the rail exchange occurs through the quinoxaline rings. Introducing random rung interactions into the system [ Cu (quinoxaline) (Br2)1-x (Cl2)x ] has caused the spin gap to close, in contrast with the gapped pure spin ladder parents. Crystal growth of non-magnetic-doped molecular magnets, CdxCu1 - x (2 , 3 - dimethylpyrazine)Br2 , have been performed for several values of the nominal conentration, x, and have been confirmed. The magnetizations and susceptibilities of the magnetically diluted ladder assemblage are presented along with a comparison of the effects of dilution from the pure case (x=0).

  5. Ozone Depletion Potential of CH3Br

    Science.gov (United States)

    Sander, Stanley P.; Ko, Malcolm K. W.; Sze, Nien Dak; Scott, Courtney; Rodriquez, Jose M.; Weisenstein, Debra K.

    1998-01-01

    The ozone depletion potential (ODP) of methyl bromide (CH3Br) can be determined by combining the model-calculated bromine efficiency factor (BEF) for CH3Br and its atmospheric lifetime. This paper examines how changes in several key kinetic data affect BEF. The key reactions highlighted in this study include the reaction of BrO + H02, the absorption cross section of HOBr, the absorption cross section and the photolysis products of BrON02, and the heterogeneous conversion of BrON02 to HOBR and HN03 on aerosol particles. By combining the calculated BEF with the latest estimate of 0.7 year for the atmospheric lifetime of CH3Br, the likely value of ODP for CH3Br is 0.39. The model-calculated concentration of HBr (approximately 0.3 pptv) in the lower stratosphere is substantially smaller than the reported measured value of about I pptv. Recent publications suggested models can reproduce the measured value if one assumes a yield for HBr from the reaction of BrO + OH or from the reaction of BrO + H02. Although the DeAlore et al. evaluation concluded any substantial yield of HBr from BrO + HO2 is unlikely, for completeness, we calculate the effects of these assumed yields on BEF for CH3Br. Our calculations show that the effects are minimal: practically no impact for an assumed 1.3% yield of HBr from BrO + OH and 10% smaller for an assumed 0.6% yield from BrO + H02.

  6. 81Br NQR for Uncoordinated Br ions in trans-[CoBr2(en)2][H5O2]Br2 and trans-[CoBr2(en)2] [D5O2]Br2

    Science.gov (United States)

    Honda, H.; Sasane, A.; Miyagi, K.; Ishikawa, A.; Mori, Y.

    1994-02-01

    The temperature dependence of the 81Br NQR frequencies (vD) for uncoordinated Br- ions in trans-[CoBr2(en)2] [D5O2]Br2(D) has been determined by a continuous-wave spectrometer. vD amounted to 16.200 MHz at 273 K. This is lower by 418 kHz than the 81Br NQR frequency (vH) for trans-[CoBr2 (en2] [H5O2 ]Br2 (H). The frequency difference (Δv = vH -vD) remained almost constant in the temperature range studied. A shortening of the O-H bond length caused by deuteration could explain the magnitude and the sign of Av on the basis of a point charge model calculation. The compounds D and H yielded 81Br NQR lines in the range 110-320 K and 90-343 K, respectively. As to the 59Co NQR frequencies (7/2 - 5/2), the observed isotope frequency shifts (Δv1 = v1H - v1D) between D and H were smaller than 5 kHz. Below 160 K, 59Co resonances were only available by pulsed experiments. 59Co NQR spin-lattice relaxation times T1Q of 0.54 ms at 194 K and 4.8 s at 77 K for H have been observed.

  7. Phase diagram of the CsBr-CaBr2 system

    Institute of Scientific and Technical Information of China (English)

    BAO Xinhua; CHEN Nianyi; LU Wencong; CHENG Zhixuan; LUO Yunyun; LU Weiying; XIA Yiben

    2006-01-01

    The phase diagram of the CsBr-CaBr2 system was re-determined by using differential thermal analysis and high temperature and room temperature X-ray diffraction analysis. It is concluded that there are three intermediate compounds in this system: a congruently melting compound, CsCaBr3, with a melting point of 823℃ and two incongruently melting compounds, Cs2CaBr4 and Cs3Ca2Br7, whose peritectic points being 597℃ and 635℃, respectively. X-ray diffraction analysis indicated that compound CsCaBr3 is of slightly distorted perovskite structure.

  8. 气相中BrO-与CH3Cl反应机理的理论研究%Theoretical study on the reaction mechanism of BrO- with CH3C1 in gas phase

    Institute of Scientific and Technical Information of China (English)

    耿志远; 王秀红; 王永成; 周婧; 吴建花; 刘宏强

    2011-01-01

    采用二阶微扰(MP2)计算方法,在aug-cc-pVDZ基组下对反应中各驻点进行了全几何结构参数优化,并在相同基组下进一步用CCSD(T)方法进行了单点能计算.结果表明,BrO与CH3Cl的反应先通过一个传统的SN2反应,生成富能中间体IM2(BrOCH3…Cl),接着中间体IM2解离为SN2机理的产物P1(BrOCH3+Cl);而且还能继续发生氧、碳间的消除反应和氧上的取代反应,前者生成P2(CH2O+Br-+HCl),后者生成P3(CH3OCl+Br-).其中,传统的SN2为主反应通道,SN2诱导消除反应和取代反应为竞争的次反应通道,计算结果与实验相吻合.%The reaction mechanism of BrO- with CH3Cl has been investigated using the MP2 level of theory with aug-cc-pVDZ basis set. The single-point energies have also been refined at the CCSD(T)/augcc-pVDZ level to get more accurate energies. Computational results indicate that BrO- +CH3Cl initially proceed a traditional SN2 mechanism, generating an energy-enriched intermediate IM2 (BrOCH3 … Cl),then followed by decomposition of IM2 produce P1 (BrOCH3+Cl) in SN2 mechanism. IM2 can also occur an elimination reaction between carbon and oxygen atoms. Further substitution reaction takes place on oxygen atom. The former primary generates P2 (CH2O+ HCl+Br- ), the latter primary produces P3 (CH3OCl+Br-). The channel of traditional SN2 reaction is the main reaction channel, while the minor channels of SN2-induction elimination reactions and substitution reactions are the competitive reaction channels. It is very reasonable and considerably consistent with the experimental.

  9. Photoinduced Br Desorption from CsBr Thin Films Grown on Cu(100)

    Energy Technology Data Exchange (ETDEWEB)

    Halliday, Matthew T.; Joly, Alan G.; Hess, Wayne P.; Shluger, AL

    2015-10-22

    Thin films of CsBr deposited onto metals such as copper are potential photocathode materials for light sources and other applications. We investigate desorption dynamics of Br atoms from CsBr films grown on insulator (KBr, LiF) and metal (Cu) substrates induced by sub-bandgap 6.4 eV laser pulses. The experimental results demonstrate that the peak kinetic energy of Br atoms desorbed from CsBr/Cu films is much lower than that for the hyperthermal desorption from CsBr/LiF films. Kelvin probe measurements indicate negative charge at the surface following Br desorption from CsBr/Cu films. Our ab initio calculations of excitons at CsBr surfaces demonstrate that this behavior can be explained by an exciton model of desorption including electron trapping at the CsBr surface. Trapped negative charges reduce the energy of surface excitons available for Br desorption. We examine the electron-trapping characteristics of low-coordinated sites at the surface, in particular, divacancies and kink sites. We also provide a model of cation desorption caused by Franck-Hertz excitation of F centers at the surface in the course of irradiation of CsBr/Cu films. These results provide new insights into the mechanisms of photoinduced structural evolution of alkali halide films on metal substrates and activation of metal photocathodes coated with CsBr.

  10. Tapahtumamarkkinointi brändin vahvistamisen tukena

    OpenAIRE

    Kähkönen, Nea

    2014-01-01

    Opinnäytetyö on toimeksianto Yritys X:ltä. Tutkimuksen tavoitteena on selvittää, miten hyvin järjestetty tapahtuma tukee brändiä. Lisäksi tutkimuksella pyritään selvittämään, oliko järjestetty tapahtuma onnistunut, ja miten sitä voisi kehittää. Teoreettinen viitekehys on rakennettu pitkälti brändi-identiteetin suunnittelun mallin mukaiseksi. Teoriassa käsitellään brändin rakentamista lähtien analyyseistä, brändi-identiteetin muodostamiseen, brändin tunnettuuden luomiseen, positiointiin ja...

  11. Numerical study of capacitive coupled HBr/Cl2 plasma discharge for dry etch applications

    Science.gov (United States)

    Gul, Banat; Ahmad, Iftikhar; Zia, Gulfam; Aman-ur-Rehman

    2016-09-01

    HBr/Cl2 plasma discharge is investigated to study the etchant chemistry of this discharge by using the self-consistent fluid model. A comprehensive set of gas phase reactions (83 reactions) including primary processes such as excitation, dissociation, and ionization are considered in the model along with 24 species. Our findings illustrate that the densities of neutral species (i.e., Br, HCl, Cl, H, and H2) produced in the reactor are higher than charged species (i.e., Cl2+, Cl-, HBr+, and Cl+). Density profile of neutral and charged species followed bell shaped and double humped distributions, respectively. Increasing Cl2 fraction in the feedback gases (HBr/Cl2 from 90/10 to 10/90) promoted the production of Cl, Cl+, and Cl2+ in the plasma, indicating that chemical etching pathway may be preferred at high Cl-environment. These findings pave the way towards controlling/optimizing the Si-etching process.

  12. Enhanced electrical transport and phase diagram of LiBr-NaBr mixed crystal system

    Energy Technology Data Exchange (ETDEWEB)

    Manoravi, P.; Shahi, K. (Dept. of Physics, Indian Inst. of Tech., Kanpur (India))

    1992-12-01

    The ionic conductivity and the phase diagram of LiBr-NaBr system has been studied. Maximum conductivity enhancement by factors of 2.8 and 2.3x10[sup 4] with respect to pure LiBr and NaBr, respectively are obtained at 400degC for Li[sub 0.7]Na[sub 0.3]Br solid solution. The demixing curve of the phase diagram which was constructed from the conductivity versus temperature studies, suggest that the LiBr-NaBr system forms complete solid solution only above 215degC. The conductivity enhancements and the activation energies are consistent with the melting curve of the phase diagram. (orig.).

  13. Effect of NaCl on thermophilic (55°C) methanol degradation in sulfate reducing granular sludge reactors

    NARCIS (Netherlands)

    Vallero, M.V.G.; Hulshoff Pol, L.W.; Lettinga, G.; Lens, P.N.L.

    2003-01-01

    The effect of NaCl on thermophilic (55degreesC) methanol conversion in the presence of excess of sulfate (COD/SO42-=0.5) was investigated in two 6.5L lab-scale upflow anaerobic sludge bed reactors inoculated with granular sludge previously not adapted to NaCl/>The effect of NaCl on thermophilic (

  14. Conductivities of AlCl3/Ionic Liquid Systems and Their Application in Electrodeposition of Aluminium

    Institute of Scientific and Technical Information of China (English)

    岳贵宽; 吕兴梅; 朱艳丽; 王慧; 张香平; 张锁江

    2008-01-01

    Solubilities and conduetivities of anliydrons AlCl3 in six kinds of ionic liquids (ILs) were measured. Among the sixkinds of ILs [bmim]Cl, [bmim]Br, [bmim]BF4, [bmim]PF6, [emim][EtSO4] and [bmim][HSO4], anhydrous AlCl3 could bedissolved in the first five kinds but was hardly dissolved in [bmim][HSO4]. The results showed that the nominal solubilities ofAlCl3 in ILs increased in the order of [bmim][HSO4] < [bmim]PF6 < [emim][EtSO4] <[bmim]BF4<[bmim]Cl<[bmim]Br.Conduetivities of the AlCl3/ILs systems depended apparently on the nominal molar ratio of AlCl3 to ILs. The conduetivities ofAlCl3/[bmim]Cl, AlCl3/[bmim]Br and AlCl3/[bmim]PF6 systems had a similar tendency as a fimetion of the nominal molarratio, that is, as the molar ratio was increased, conductivities increased first and then decreased, with the maximumconductivity obtained at approximately 0.9:1, 1.0:1 and 0.5:1, respectively. Conduetivities of the AlCl3/[bmim]BF4 exhibited adentate change and decreased with the molar ratio of AlCl3 to [bmim]BF4 increasing in general. With the increasing of theanhydrous AlCl3 amount in [emim][EtSO4], conductivity of AlCl3/[emim][EtSO4] monotonically decreased. AlCl3/[bmim]Clsystem was chosen as the electrolyte for the electrodeposition of Al. Preliminary experimental results showed that dense,adherent and homogeneous Al coatings could be electrodeposited on stainless steel by means of constant potential techniqueand the surface coverage was quite satisfactory.

  15. Inhibition of Ps Formation in Benzene and Cyclohexane by CH3CI and CH3Br

    DEFF Research Database (Denmark)

    Wikander, G.; Mogensen, O. E.; Pedersen, Niels Jørgen

    1983-01-01

    of the inhibition of Ps formation by CH3Br was ten times that of CH3Cl in cyclohexane, because the CH3Br− anion debrominates rapidly, while CH3Cl− is long-lived (= 30 ns) compared to the maximum time of Ps formation of 400–500 ps. as shown in radiation chemistry. The positron can pick off the electron from the CH3X...

  16. CsPbBr3 nanocrystal saturable absorber for mode-locking ytterbium fiber laser

    Science.gov (United States)

    Zhou, Yan; Hu, Zhiping; Li, Yue; Xu, Jianqiu; Tang, Xiaosheng; Tang, Yulong

    2016-06-01

    Cesium lead halide perovskite nanocrystals (CsPbX3, X = Cl, Br, I) have been reported as efficient light-harvesting and light-emitting semiconductor materials, but their nonlinear optical properties have been seldom touched upon. In this paper, we prepare layered CsPbBr3 nanocrystal films and characterize their physical properties. Broadband linear absorption from ˜0.8 to over 2.2 μm and nonlinear optical absorption at the 1-μm wavelength region are measured. The CsPbBr3 saturable absorber (SA), manufactured by drop-casting of colloidal CsPbBr3 liquid solution on a gold mirror, shows modulation depth and saturation intensity of 13.1% and 10.7 MW/cm2, respectively. With this SA, mode-locking operation of a polarization-maintained ytterbium fiber laser produces single pulses with duration of ˜216 ps, maximum average output power of 10.5 mW, and the laser spectrum is centered at ˜1076 nm. This work shows that CsPbBr3 films can be efficient SA candidates for fiber lasers and also have great potential to become broadband linear and nonlinear optical materials for photonics and optoelectronics.

  17. Precision measurement of the ratio BR($K_{S} \\to \\pi^{+}\\pi^{-}e^{+}e^{-}$)/BR($K_{L} \\to \\pi^{+}\\pi^{-}\\pi^{0}_{D}$)

    CERN Document Server

    Batley, J R; Lazzeroni, C; Munday, D J; Patel, M; Slater, M W; Wotton, S A; Arcidiacono, R; Bocquet, G; Ceccucci, A; Cundy, D; Doble, N; Falaleev, V; Gatignon, L; Gonidec, A; Grafström, P; Kubischta, W; Marchetto, F; Mikulec, I; Norton, A; Panzer-Steindel, B; Rubin, P; Wahl, H; Goudzovski, E; Hristov, P; Kekelidze, V; Kozhuharov, V; Litov, L; Madigozhin, D; Molokanova, N; Potrebenikov, Yu.; Stoynev, S; Zinchenko, A; Monnier, E; Swallow, E C; Winston, R; Sacco, R; Walker, A; Baldini, W; Dalpiaz, P; Frabetti, P L; Gianoli, A; Martini, M; Petrucci, F; Scarpa, M; Savrié, M; Bizzeti, A; Calvetti, M; Collazuol, E; Iacopini, E; Lenti, M; Ruggiero, G; Veltri, M; Behler, M; Eppard, K; Eppard, M; Hirstius, A; Kleinknecht, K; Koch, U; Marouelli, P; Masetti, L; Moosbrugger, U; Morales Morales, C; Peters, A; Wanke, R; Winhart, A; Dabrowski, A; Fonseca Martin, T; Szleper, M; Velasco, M; Anzivino, G; Cenci, P; Imbergamo, E; Lamanna, G; Lubrano, P; Michetti, A; Nappi, A; Pepe, M; Petrucci, M C; Piccini, M; Valdata, M; Cerri, C; Costantini, F; Fantechi, R; Fiorini, L; Giudici, S; Mannelli, I; Pierazzini, G; Sozzi, M; Cheshkov, C; Chèze, J B; De Beer, M; Debu, P; Gouge, G; Marel, G; Mazzucato, E; Peyaud, B; Vallage, B; Holder, M; Maier, A; Ziolkowski, M; Biino, C; Cartiglia, N; Clemencic, M; Goy Lopez, S; Menichetti, E; Pastrone, N; Wislicki, W; Dibon, H; Jeitler, M; Markytan, M; Neuhofer, G; Widhalm, L

    2011-01-01

    The $K_{S} \\rightarrow \\pi^{+}\\pi^{-}e^{+}e^{-}$ decay mode was investigated using the data collected in 2002 by the NA48/1 collaboration. With about 23,k $K_{S} \\rightarrow \\pi^{+}\\pi^{-}e^{+}e^{-}$ events and 59,k $K_{L} \\rightarrow \\pi^{+}\\pi^{-}\\pi^{0}_{D}$ normalization decays, the $K_{S} \\rightarrow \\pi^{+}\\pi^{-}e^{+}e^{-}$ branching ratio relative to the $K_{L}\\rightarrow \\pi^{+}\\pi^{-}\\pi^{0}_{D}$ one was determined to be BR($K_{S} \\rightarrow \\pi^{+}\\pi^{-}e^{+}e^{-}$)/BR($K_{L} \\rightarrow \\pi^{+}\\pi^{-}\\pi^{0}_{D}$) = $ (3.28 \\pm 0.06_{stat}\\pm 0.04_{syst})\\times 10^{-2}$. This result was used to set the upper limit $|g_{E1}/g_{BR}| \\lt 3.0$ at $90%$ CL on the presence, in the decay amplitude, of an E1 direct emission ($g_{E1}$) term relative to the dominant inner bremsstrahlung ($g_{BR}$) term. The CP-violating asymmetry ${cal A}_{\\phi}$ in the sin$\\phi$,cos$\\phi$ distribution of $K_{S} \\rightarrow \\pi^{+}\\pi^{-}e^{+}e^{-}$ events, where $\\phi$ is the angle between the $\\pi^{+} \\pi^{-}$ and the $...

  18. 3+ and [Sb13Se16Br2] 5+ - Double and quadruple spiro cubanes from ionic liquids

    KAUST Repository

    Ahmed, Ejaz

    2014-01-08

    The reaction of antimony and selenium in the bromine-rich Lewis acidic ionic liquid [BMIm]Br·4.7AlBr3 (BMIm: 1-butyl-3- methylimidazolium) in the presence of a small amount of NbCl5 at 160 °C yielded dark-red crystals of [Sb7Se8Br 2][AlX4]3. For X = Cl0.15(1)Br 0.85(1), the compound is isostructural to [Sb7S 8Br2][AlCl4]3 [P212 121, a = 12.5132(5) Å, b = 17.7394(6) Å, c = 18.3013(6) Å]. For a higher chlorine content, X = Cl 0.58(1)Br0.42(1), a slightly disordered variant with a bisected unit cell is found [P21212, a = 12.3757(3) Å, b = 17.4116(5) Å, c = 9.0420(2) Å]. The [Sb 7Se8Br2]3+ heteropolycation (C 2 symmetry) is a spiro double-cubane with an antimony atom on the shared corner. From this distorted octahedrally coordinated central atom, tricoordinate selenium and antimony atoms alternate in the bonding sequence. The terminal antimony atoms each bind to a bromine atom. Quantum chemical calculations confirm polar covalent Sb-Se bonding within the cubes and indicate three-center, four-electron bonds for the six-coordinate spiro atoms. The calculated charge distribution reflects the electron-donor role of the antimony atoms. The use of a chlorine-rich ionic liquid resulted in the formation of triclinic [Sb13Se16Br2][AlX4] 5 with X = Cl0.80(1)Br0.20(1) [P$\\\\bar {1}$, a = 9.0842(5) Å, b = 19.607(1) Å, c = 21.511(1) Å, α = 64.116(6), β = 79.768(7), γ = 88.499(7)]. The cationic cluster [Sb13Se16Br2]5+ is a bromine-terminated spiro quadruple-cubane. This 31 atom concatenation of four cubes is assumed to be the largest known discrete main group polycation. A similar reaction in a chloride-free system yielded [Sb7Se 8Br2][Sb13Se16Br2] [AlBr4]8. In its monoclinic structure [P2/c, a = 27.214(5) Å, b = 9.383(2) Å, c = 22.917(4) Å, β = 101.68(1)], the two types of polycations alternate in layers along the a axis. In the series [Sb4+3nSe4+4nBr2](2+n)+, these cations are the members with n = 1 and 3. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGa

  19. Fabrication of TlBr Detector

    Institute of Scientific and Technical Information of China (English)

    HAO; Xiao-yong

    2015-01-01

    1 Introduction Thallium bromide(TlBr)is an attractive compound semiconductor material for fabrication of room temperature radiation detectors due to its characteristics of wide band-gap energy,high density,high atomic numbers.It can be used in the fields of security detection,imaging and radiation protection.

  20. Kinetics and Spectroscopy of BrNO

    Science.gov (United States)

    1997-06-12

    v3 line positions 3-81 xii List of Tables Table Page 2.1. Experimental values of Keq, kf and kr ..................... 2-16 2.2. Data used to...BrNO," Journal of Applied Physics, 59:4184- 4186 (1986). 17. del Barrio, J. I. and F. M. G. Tablas . "Relative Intensities of the NO Vibro- Rotational

  1. A Possible Reaction Channel from BrONO to BrNO2

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.

  2. Quantum dynamics of the Walden inversion reaction Cl - +CH3Cl --> ClCH3+Cl -

    Science.gov (United States)

    Clary, David C.; Palma, Juliana

    1997-01-01

    Quantum scattering calculations on the SN2 reaction Cl-+CH3Cl→ClCH3+Cl- are reported. The rotating bond approximation (RBA) has been adapted so that three degrees of freedom including the C-Cl stretching vibration and the CH3 umbrella mode are treated explicitly. The calculations have been done with minor modifications of a potential due to Vande Linde and Hase. It is found that initial excitation of the C-Cl vibration has a large effect on the reaction probabilities, while excitation of the CH3 umbrella vibration is less significant. The reaction is dominated by scattering resonances with lifetimes ranging from 0.1 to 10 ps. It is found that the length of the C-Cl bond at the transition state of the reaction has a particularly pronounced effect on the reaction probabilities. The magnitude of the quantum reaction probabilities compares quite well with those calculated using the quasiclassical trajectory method.

  3. Variation of Br-in groundwater and its relationship with other main ions along eastern coast of Leizhou peninsular%雷州半岛东岸地下水 Br-变化及其与宏量离子的关系研究

    Institute of Scientific and Technical Information of China (English)

    黄向青; 甘华阳; 路剑飞; 张顺枝; 潘毅

    2014-01-01

    According to the lab data on groundwater samples during two tidal cycles from monitoring wells J1 and J2 along eastern coast of Leizhou Peninsular , the paper analyzed the anion Br -'s concentration , variation and relationship with other main ions .The results demonstrate that Br -comes mainly from sea-water intrusion, and the basic types of measured well are Na +K· Ca· Mg-Cl· SO4 , and the types of J2 is Na+K· Ca· Mg-Cl· SO4· HCO3;the average content of Br -in J1 is 11.69~14.35mg/L and the concentration of Br -in J2 is almost half in J1's.Br -statistical characteristics every well change with the number of measurement .Combined with the ratio of Br -/Cl -and the invironment of measured well , it is thought that J1 primarily has sea-phase and J2 has river-sea phase in term of Br -/Cl -;Br -owns al-most the same relative amplitudes with Cl -and SO4 2-,which show Br -also actively takes part in the process of seawater intrusion;the correlation of Br -with other ions also varies with wells and the ratio of Br-to Na +is the lowest among the ratio of Br -to cations.the highest is K +;the ratio of Br -to Mg2+is in the meantime .The frequency in the region of milligram equivalent ratio chiefly appears the distribu-tion forms of left lean, sharp peak and flat peak , especially in well J2, the ratio ofγBr -/γK+is close to normal .The relativity of milligram equivalent ratio and mass equivalent ratio is consistent .The linear rela-tionship between Br -/Na +and Br -/Cl -is good.The paper finally made linear LST fitness .%依据雷州半岛东岸J1、J2测井地下水潮周期取样测试数据,对Br-含量、变化及其与其它宏量离子的关系进行了分析。结果显示:Br-主要来源于海水侵染,测井基本类型为 Na +K · Ca · Mg -Cl · SO4, J2为Na+K· Ca· Mg-Cl· SO4· HCO3。 J1测井Br-平均含量为11.69~14.35 mg/L,J2测井Br-平均值约为J1的一半,各测井Br-统计特征随测次而有所变化。进一步结

  4. Elamusturundus: riigi brändimine ja Eesti bränd / Siiri Same

    Index Scriptorium Estoniae

    Same, Siiri

    2015-01-01

    Artikli autor oma 2015. a. Tallinna Tehnikaülikoolis kaitstud doktoritööst "Conceptualization of experience marketing and country branding from a marketing management perspective" ("Elamusturunduse ja riigi brändimise kontseptualiseerimine turunduse juhtimise vaatenurgast")

  5. Prévention de la maladie thromboembolique veineuse chez le brûlé

    Science.gov (United States)

    Siah, S.; El Farouki, A.

    2014-01-01

    Summary Les complications thromboemboliques sont considérées comme rares chez le patient brûlé. Leur incidence varie selon les études réalisées. Les patients brûlés présentent de nombreux facteurs de risque favorisant la survenue de ces complications. Le diagnostic clinique de la thrombose veineuse profonde et de l’embolie pulmonaire reste difficile vu leur évolution infraclinique et la non spécificité des signes cliniques. L’échodoppler veineux et l’angioscanner thoracique constituent les éléments clés dans la stratégie diagnostique de la thrombose veineuse profonde et de l’embolie pulmonaire chez les patients brûlés. Le traitement ne diffère pas de celui administré aux autres patients non brûlés et victimes de la thrombose veineuse profonde et de l’embolie pulmonaire. La prophylaxie controversée entre les auteurs, est un sujet d’actualité. Plusieurs praticiens et organismes recommandent son utilisation de routine chez les patients brûlés à risque. Elle reste le seul moyen capable d’empêcher la survenue de la maladie thromboembolique veineuse capable d’engager le pronostic vital chez ces patients. Nous rapportons 6 observations de patients brûlés ayant développé une maladie thromboembolique veineuse. PMID:26170780

  6. Crystal structure and physical properties of (EDO-TTFBr{2)2}FeX{4 }(X = CI, Br)

    Science.gov (United States)

    Miyazaki, A.; Aimatsu, M.; Yamazaki, H.; Enoki, T.; Ugawa, K.; Ogura, E.; Kuwatani, Y.; Iyoda, M.

    2004-04-01

    The crystal structure and physical properties of radical ion salts (EDO-TTFBr{2})2FeX{4} (X = Cl, Br) composed of halogen-substituted organic donor and magnetic halide anions are investigated. The salts consist of uniformly stacked donor molecules, whose Br substituents are connected to halide ligands of anions with remarkably short intermolecular contacts. Both salts show metallic behavior above ca. 30K. The FeCl{4} salt shows an antiferromagnetic (AF) transition at TN = 4.2K despite the absence of anion\\cdot \\cdot \\cdot anion contacts, thus the magnetic interaction between the localized spins on the anions is mediated by the π -d interaction through the Br\\cdot \\cdot \\cdot Cl contacts. For the FeBr{4} salt the AF transition temperature is elevated to TN = 13.5K, accompanied with another anomaly at TC2 = 8.5K. This behavior can be qualitatively explained by a magnetic structure model where the π -d interaction between donor and anion is taken into account. Key words. Molecular conductors molecular magnets π -d interaction.

  7. Bromine-79 NQR for uncoordinated Br- ions in trans-[CoBr2(en)2][H5O2]Br2

    Science.gov (United States)

    Sasane, A.; Matsuda, T.; Honda, H.; Mori, Y.

    1992-02-01

    A single 79Br NQR line showing a frequency of 19.594 MHz at room temperature has been observed in the crystals of trans-[CoBr2(en)2] [ H5O2 ] Br2 and assigned to the Br - ions which are not coordinated to the central Co(III) atom. The electric field gradient (EFG) at the Br - nuclei arises from O-H • • • Br - hydrogen bond formation between the Br - ions and the terminal O - H hydrogen atoms in [ H5O2 ] + ions. The induced EFG is greater for the present bromine complex than that for the isostructural chlorine complex. A point charge model calculation explains well the relative magnitude of the EFG in the two crystals by introducing Sternheimer's antishielding factors for the halogen ions.

  8. Decommissioning of the BR3 PWR

    Energy Technology Data Exchange (ETDEWEB)

    Massaut, V.; Klein, M

    1998-07-01

    The objectives, programme and main achievements of SCK-CEN's decommissioning programme in 1997 are summarised. Particular emphasis is on the BR3 decommissioning project. In 1997, auxiliary equipment and loops were dismantled; concrete antimissile slabs were decontaminated; the radiology of the primary loop was modelled; the quality assurance procedure for dismantling loops and equipment were implemented; a method for the dismantling of the reactor pressure vessel was selected; and contaminated thermal insulation of the primary loop containing asbestos was removed.

  9. Synthesis of C-fused Penems By Br- or Cl-Promoted S-Heterocyclization

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    @@ Introduction In the past several years, much research work has been done for the synthesis of C-fused bicyclo-β-lactam compounds and a concise “Double Annulation” procedure has been developed. The β-lactam ring is formed by the classical Staudinger reaction[1—3] between α-(alkylthio) acyl chloride and an equivalent α,β-unsaturated imine. The sulfur ring is subsequently fused onto the β-lactam unit by means of a halogen-promoted heterocyclization process[4—6]. This procedure was applied to the synthesis of penem as illustrated in Fig.1. The obtained X-penems are a kind of important intermediates for synthesizing a series of β-lactam compounds, for example, they are carboxylated by coupling reactions on the C atom which is linked to halagen, forming penem[7]. An important purpose in the research field is to probe into new β-lactam medicines.

  10. Immobilization of BiOX (X = Cl, Br) on activated carbon fibers as recycled photocatalysts.

    Science.gov (United States)

    Jiang, Zaiyong; Huang, Baibiao; Lou, Zaizhu; Wang, Zeyan; Meng, Xiaodong; Liu, Yuanyuan; Qin, Xiaoyan; Zhang, Xiaoyang; Dai, Ying

    2014-06-14

    BiOX have been grown on the surface of activated carbon fibers (ACF) as recycled photocatalysts. The analysis results illustrate that electrostatic adsorption plays an important role in the formation of BiOX/ACF composites. The photocatalytic experimental results indicate that BiOX/ACF show excellent cyclic properties and stable performance.

  11. Energy Response of LaBr3

    Science.gov (United States)

    Ertürk, S.; Maj, A.; Ciemala, M.; Stezowski, O.; Courtin, S.; Strachan, J.; Kumar, S.; Paris Collaboration

    2012-09-01

    In recent years, important developments in scintillator technology have been made in the Lanthanum Halogen LaBr3 (Ce) crystal, which has high-energy separation, very good timing-properties and a stopping-power that can be used as a detector at room temperature. The international PARIS project will be created as a prototype of this detector system, which will be used in SPIRAL2 as a stand alone or in collaboration with the EXOGAM or AGATA detector array. A fusion evaporation reaction is used to produce exotic nuclei and is then transferred at a very high angular momentum to compound nuclei. Due to the accompanying high rotation, the exotic shape starts changing into vibrational and rotational collective phenomena which hitherto have together become difficult to detect and fully understand. In order to perform this type of research, in addition to conventional known gamma-ray detectors, high-efficiency gamma-ray detectors that can effectively identify gamma rays are also required as calorimeters. LaBr3 is planned to use such means. Results of ongoing analysis for energy and the time response of LaBr3 will be presented.

  12. 5-Br-PAN-6S的制备

    Institute of Scientific and Technical Information of China (English)

    任显钜; 周华凤

    2011-01-01

    本文合成了5-Br-PAN-6S,从α-氨基吡啶出发进行溴化得5-Br-2-氨基吡啶,在碱性条件下重氮化后,再与β-萘酚偶联得5-Br-PAN,在40-50℃的温度下,用发烟硫酸进行磺化生成5-Br-PAN-6S.

  13. Gestión clínica. Ventajas e inconvenientes

    Directory of Open Access Journals (Sweden)

    Temes Montes, José Luis

    2001-10-01

    Full Text Available Not available<br>>En la preocupación común de buscar una forma de participación efectiva de los profesionales y en la necesidad del cambio cultural que se requiere en las organizaciones a tal fin, para que garantice en todo momento el avance y consolidación de nuestro sistema sanitario, se analiza la gestión clínica como un posible marco de encuentro entre gestores y clínicos.

  14. Antireflective coating for AgBr-TlI and AgBr-TlBr0.46I0.54 solid solution crystals

    Science.gov (United States)

    Korsakov, Alexandr; Salimgareev, Dmitrii; Lvov, Alexandr; Zhukova, Liya

    2016-12-01

    We researched the process of ultraviolet (UV) irradiation for the crystals of AgBr-TlI and AgBr-TlBr0.46I0.54 systems. It was found that on the surface of irradiated crystals, the film is formed and film grain size depends on exposure time and crystal composition. This film proved to gain the transmission by reducing the reflection from its surface within the 8.0-27.0 μm range.

  15. Etude structurale et vibrationnelle d'un nouveau composé complexe de cobalt: [Co(imidazole4Cl]Cl

    Directory of Open Access Journals (Sweden)

    Amira Derbel

    2015-10-01

    Full Text Available In the title complex, chloridotetrakis(1H-imidazole-κN3cobalt(II chloride, [CoCl(C3H4N24]Cl, the CoII cation has a distorted square-pyramidal coordination environment. It is coordinated by four N atoms of four imidazole (Im groups in the basal plane, and by a Cl atom in the apical position. It is isostructural with [Cu(Im4Cl]Cl [Morzyk-Ociepa et al. (2012. J. Mol. Struct. 1028, 49–56] and [Cu(Im4Br]Br [Hossaini Sadr et al. (2004. Acta Cryst. E60, m1324–m1326]. In the crystal, the [CoCl(C3H4N24]+ cations and Cl− anions are linked via N—H...Cl hydrogen bonds, forming layers parallel to (010. These layers are linked via C—H...Cl hydrogen bonds and C—H...π and π–π [inter-centroid distance = 3.794 (2 Å] interactions, forming a three-dimensional framework. The IR spectrum shows vibrational bands typical for imidazol groups. The monoclinic unit cell of the title compound emulates an orthorhombic cell as its β angle is close to 90°. The crystal is twinned, with the refined ratio of twin components being 0.569 (1:0.431 (1.

  16. Photocatalytic degradation of organic dyes on visible-light responsive photocatalyst PbBiO 2Br

    Science.gov (United States)

    Shan, Zhichao; Wang, Wendeng; Lin, Xinping; Ding, Hanming; Huang, Fuqiang

    2008-06-01

    The layered compound of lead bismuth oxybromide PbBiO 2Br, prepared by conventional solid-state reaction method, has an optical band gap of 2.3 eV, and possesses a good visible-light-response ability. The references, PbBi 2Nb 2O 9, TiO 2-xN x, BiOBr and BiOI 0.8Cl 0.2, which are excellent visible-light-response photocatalysts, were applied to comparatively understand the activity of PbBiO 2Br. Degradation of methyl orange and methylene blue was used to evaluate photocatalytic activity. The results show that PbBiO 2Br is more photocatalytically active than PbBi 2Nb 2O 9, TiO 2-xN x and BiOBr under visible light.

  17. UV-Induced Anisotropy In CdBr2-CdBr2: Cu Nanostructures

    Directory of Open Access Journals (Sweden)

    El-Naggar A. M.

    2015-09-01

    Full Text Available We have found an occurrence of anisotropy in the nanostructure CdBr2-CdBr2: Cu nanocrystalline films. The film thickness was varied from 4 nm up to 80 nm. The films were prepared by successive deposition of the novel layers onto the basic nanocrystals. The detection of anisotropy was performed by occurrence of anisotropy in the polarized light at 633 nm He-Ne laser wavelength. The occurrence of anisotropy was substantially dependent on the film thickness and the photoinduced power density. Possible mechanisms of the observed phenomena are discussed.

  18. On the Reaction Mechanism of Br2 with OCS

    Institute of Scientific and Technical Information of China (English)

    Hai Tao YU; Hua ZHONG; Ming Xia LI; Hong Gang FU; Jia Zhong SUN

    2005-01-01

    The reaction mechanism of photochemical reaction between Br2 ( 1 ∑ ) and OCS ( 1 ∑ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.

  19. Periodicity, Electronic Structures, and Bonding of Gold Tetrahalides [AuX4](-) (X = F, CI, Br, I, At, Uus)

    Energy Technology Data Exchange (ETDEWEB)

    Li, Wan-Lu; Li, Yong; Xu, Congqiao; Wang, Xue B.; Vorpagel, Erich R.; Li, Jun

    2015-12-07

    Systematic theoretical and experimental investigations have been performed to understand the periodicity and electronic structures of trivalent-gold halides using gold tetrahalides [AuX4]⁻ anions (X = F, Cl, Br, I, At, Uus). The [AuX4]⁻ (X = Cl, Br, I) anions were produced in gas phase and their negative-ion photoelectron spectra were obtained, which exhibited rich and well-resolved spectral peaks. We calculated the adiabatic as well as vertical electron detachment energies using density functional methods with scalar and spin-orbit coupling relativistic effects. The simulated photoelectron spectra based on these calculations are in good agreement with the experimental spectra. Our results show that the trivalent Au(III) oxidation state becomes progressively less stable while Au(I) is preferred when the halides become heavier along the Period Table. This trend reveals that the oxidation state of metals in complexes can be manipulated through ligand design

  20. Reactive bromine chemistry in Mt. Etna's volcanic plume: the influence of total Br, high temperature processing, aerosol loading and plume-air mixing

    Directory of Open Access Journals (Sweden)

    T. J. Roberts

    2014-03-01

    Full Text Available Volcanic emissions present a source of reactive halogens to the troposphere, through rapid plume chemistry that converts the emitted HBr to more reactive forms such as BrO. The nature of this process is poorly quantified, yet is of interest to understand volcanic impacts on the troposphere, and infer volcanic activity from volcanic gas measurements (i.e. BrO / SO2 ratios. Recent observations from Etna report an initial increase and subsequent plateau or decline in BrO / SO2 ratios with distance downwind. We present daytime PlumeChem model simulations that reproduce and explain the reported trend in BrO / SO2 at Etna including the initial rise and subsequent plateau. Through suites of model simulations we also investigate the influences of volcanic aerosol loading, bromine emission, and plume-air mixing rate on the downwind plume chemistry. Emitted volcanic HBr is converted into reactive bromine by autocatalytic bromine chemistry cycles whose onset is accelerated by the model high-temperature initialisation. These rapid chemistry cycles also impact the reactive bromine speciation through inter-conversion of Br, Br2, BrO, BrONO2, BrCl, HOBr. Formation of BrNO2 is also discussed. We predict a new evolution of Br-speciation in the plume, with BrO, Br2, Br and HBr as the main plume species in the near downwind plume whilst BrO, and HOBr are present in significant quantities further downwind (where BrONO2 and BrCl also make up a minor fraction. The initial rise in BrO / SO2 occurs as ozone is entrained into the plume whose reaction with Br promotes net formation of BrO. Aerosol has a modest impact on BrO / SO2 near-downwind (2 occurs as entrainment of oxidants HO2 and NO2 promotes net formation of HOBr and BrONO2, whilst the plume dispersion dilutes volcanic aerosol so slows the heterogeneous loss rates of these species. A higher volcanic aerosol loading enhances BrO / SO2 in the (> 6 km downwind plume. Simulations assuming low/medium and high Etna

  1. A Capillary Electrophoresis Detection Scheme for Water-soluble Vitamins Based on Luminol - BrO- Chemiluminescence System

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    A novel chemiluminescence detection scheme has been developed for detecting water-soluble vitamins following capillary electrophoresis (CE) separation. This detection was based on the inhibitory effect of vitamins on the CL reaction between luminol and BrO- in basic aqueous solution. Detection of vitamins was accomplished with a borate-based background electrolyte at pH 9.2. The luminol was used as a component of the separation carrier electrolyte.

  2. Anticorrosion Performance of Carbon Steel in 55% LiBr Solution Containing PMA/SbBr3 Inhibitor

    Institute of Scientific and Technical Information of China (English)

    HU Xian-qi; LIANG Cheng-hao; HUANG Nai-bao

    2006-01-01

    The anticorrosion performance of carbon steel in 55% LiBr solution containing PMA/SbBr3 inhibitor was studied by weight-loss tests, electrochemical measurements and surface analysis. In 55%LiBr+PMA/SbBr3 solution, corrosion rates of carbon steel at 145 ℃, 175 ℃, 190 ℃ and 240 ℃ are 18.32 μm·a-1, 27.68 μm·a-1, 53.58 μm·a-1 and 73.78 μm·a-1, respectively. PMA/SbBr3 inhibitor may inhibit the corrosion of carbon steel in 55% LiBr solution effectively. Especially, it shows an excellent corrosion inhibition performance at high temperature. Both anodic and cathodic reactions of carbon steel may be inhibited by PMA/SbBr3 inhibitor, so it may be classified as mixed inhibitor. In 55%LiBr+PMA/SbBr3 solution, the apparent activation energy of the corrosion reaction of carbon steel is 29.61 kJ·mol-1. The corrosion inhibition mechanism of PMA/SbBr3 is suggested as follows: PMA has the effect of inhibiting hydrogen evolution and a strong oxidizing property; Sb3+ also exhibits oxidizing properties, and can exist stably with PMA in LiBr solutions; the passive film comprising Fe2O3 and antimony formed on carbon steel surface may prevent Br- from diffusing into the metal surface due to the synergistic effect of PMA and Sb3+; As a result, the anticorrosion performance of carbon steel may be improved by PMA/SbBr3 inhibitor in 55% LiBr solution.

  3. Ozone Depletion Potential of CH3Br. Appendix H

    Science.gov (United States)

    Ko, Malcolm K. W.; Sze, Nien Dak; Scott, Courtney; Rodriguez, Jose M.; Weisenstein, Debra K.; Sander, Stanley P.

    1998-01-01

    The ozone depletion potential (ODP) of methyl bromide (CH3Br) can be determined by combining the model-calculated bromine efficiency factor (BEF) for CH3Br and its atmospheric lifetime. This paper examines how changes in several key kinetic data affect BEF. The key reactions highlighted in this study include the reaction of BrO + HO2, the absorption cross section of HOBr, the absorption cross section and the photolysis products of BrONO2, and the heterogeneous conversion of BrONO2 to HOBr and HNO3 on aerosol particles. By combining the calculated BEF with the latest estimate of 0.7 year for the atmospheric lifetime of CH3Br, the likely value of ODP for CH3Br is 0.39. The model-calculated concentration of HBr (approx. 0.3 pptv) in the lower stratosphere is substantially smaller than the reported measured value of about 1 pptv. Recent publications suggested models can reproduce the measured value if one assumes a yield for HBr from the reaction of BrO + OH or from the reaction of BrO + HO2. Although the evaluation concluded any substantial yield of HBr from BrO + HO2 is unlikely, for completeness, we calculate the effects of these assumed yields on BEF for CH3Br. Our calculations show that the effects are minimal: practically no impact for an assumed 1.3% yield of HBr from BrO + OH and 10% smaller for an assumed 0.6% yield from BrO + HO2.

  4. Halogen and Cl isotopic systematics in Martian phosphates: Implications for the Cl cycle and surface halogen reservoirs on Mars

    Science.gov (United States)

    Bellucci, J. J.; Whitehouse, M. J.; John, T.; Nemchin, A. A.; Snape, J. F.; Bland, P. A.; Benedix, G. K.

    2017-01-01

    The Cl isotopic compositions and halogen (Cl, F, Br, and I) abundances in phosphates from eight Martian meteorites, spanning most rock types and ages currently available, have been measured in situ by Secondary Ion Mass Spectrometry (SIMS). Likewise, the distribution of halogens has been documented by x-ray mapping. Halogen concentrations range over several orders of magnitude up to some of the largest concentrations yet measured in Martian samples or on the Martian surface, and the inter-element ratios are highly variable. Similarly, Cl isotope compositions exhibit a larger range than all pristine terrestrial igneous rocks. Phosphates in ancient (>4 Ga) meteorites (orthopyroxenite ALH 84001 and breccia NWA 7533) have positive δ37Cl anomalies (+1.1 to + 2.5 ‰). These samples also exhibit explicit whole rock and grain scale evidence for hydrothermal or aqueous activity. In contrast, the phosphates in the younger basaltic Shergottite meteorites (<600 Ma) have negative δ37Cl anomalies (-0.2 to - 5.6 ‰). Phosphates with the largest negative δ37Cl anomalies display zonation in which the rims of the grains are enriched in all halogens and have significantly more negative δ37Cl anomalies suggestive of interaction with the surface of Mars during the latest stages of basalt crystallization. The phosphates with no textural, major element, or halogen enrichment evidence for mixing with this surface reservoir have an average δ37Cl of - 0.6 ‰, supporting a similar initial Cl isotope composition for Mars, the Earth, and the Moon. Oxidation and reduction of chlorine are the only processes known to strongly fractionate Cl isotopes, both positively and negatively, and perchlorate has been detected in weight percent concentrations on the Martian surface. The age range and obvious mixing history of the phosphates studied here suggest perchlorate formation and halogen cycling via brines, which have been documented on the Martian surface, has been active throughout Martian

  5. SOFC brændselsceller i et intelligent elnet

    DEFF Research Database (Denmark)

    Hjelm, Johan

    2015-01-01

    SOFC brændselsceller kan være med til at skabe balance i elnettet i takt med at elproduktionen i stigende grad baseres på sol og vind. Brændselscellerne kan kobles til naturgasnettet og på sigt bruge forskellige former for VE-gasser som brændstof.......SOFC brændselsceller kan være med til at skabe balance i elnettet i takt med at elproduktionen i stigende grad baseres på sol og vind. Brændselscellerne kan kobles til naturgasnettet og på sigt bruge forskellige former for VE-gasser som brændstof....

  6. Brüssel Euroopa pealinnaks? / Ülar Mark

    Index Scriptorium Estoniae

    Mark, Ülar, 1968-

    2009-01-01

    Brüsseli Euroopa kvartali planeerimisvõistlusest, mille peakorraldaja oli Brüsseli pealinna piirkond koos Brüsseli linna ja Euroopa Komisjoniga. Eestist osales žüriis arhitekt Ülar Mark. Meeskonna Atelier Christian de Portzamparc võidutööst ja teiste teise vooru pääsenud nelja meeskonna (JDS / Julien De Smedt Architects, OMA / Office for Metropolitan Architecture, Xaveer De Geyter Architect, Fletcher Priest Architects) töödest

  7. CsEuBr3: Crystal structure and its role in the photostimulation of CsBr :Eu2+

    Science.gov (United States)

    Hesse, S.; Zimmermann, J.; von Seggern, H.; Ehrenberg, H.; Fuess, H.; Fasel, C.; Riedel, R.

    2006-10-01

    CsBr :Eu2+ has recently been investigated as a photostimulable x-ray storage phosphor with great potential for application in high-resolution image plates. In a recent paper Hackenschmied et al. [J. Appl. Phys. 93, 5109 (2003)] suggested that segregations of CsEuBr3 or Cs4EuBr6 formed within CsBr :Eu2+ during annealing are responsible for an increase in the photostimulated luminescence (PSL) yield. In this work single crystals of CsEuBr3 were prepared by a one step synthesis and identified by x-ray diffraction (XRD) analysis as single phase perovskites. It was concluded that, after preparation, CsEuBr3 degrades in normal atmosphere into at least two phases, one of which is the orthorhombic structure of Cs2EuBr5•10H2O. The XRD powder diffraction pattern of this compound is very similar to that of the segregations observed within CsBr :Eu2+ and reported by Hackenschmied et al. However, the increased PSL yield in CsBr :Eu2+ after annealing cannot be due to the segregations, because the trivalent nature of the europium in the segregations renders them PSL inactive.

  8. Synthesis and structure of diorganotin dibromides, R2SnBr2 (R = 2,4,6-trimethylphenyl or 2,4,6-trimethylbenzyl): Hydrolysis of (2,4,6-Me3C6H2)2SnBr2

    Indian Academy of Sciences (India)

    Vadapalli Chandrasekhar; Ramalingam Thirumoorthi

    2010-09-01

    The reaction of SnBr4 with in situ generated 2,4,6-trimethylphenylmagnesium bromide afforded a mixture of (2,4,6-Me3C6H2)2SnBr2 (1) and (2,4,6-Me3C6H2)3SnBr (2) which could be separated from each other by their solubility differences in diethyl ether. On the other hand, the reaction of tin metal with 2,4,6-Me3C6H2CH2Br afforded (2,4,6-Me3C6H2CH2)2SnBr2 (3). Hydrolysis of the latter using triethylamine as the base afforded [{(2,4,6-Me3C6H2CH2)2Sn}2(-O)(Br)(-OH)]2.2CH2Cl2 (4) while the use of NaOH as the base afforded [{(2,4,6-Me3C6H2CH2)2Sn}2(-O)(OH)(-OH)]2.2CH2Cl2 (5). Compounds 4 and 5 are dimeric tetraorganodistannoxanes consisting of a central distannoxane (Sn2O2) motif.

  9. Evaluation and Optimization of Single Stage Absorption Chiller Using (LiCl + H2O as the Working Pair

    Directory of Open Access Journals (Sweden)

    Kiyan Parham

    2013-01-01

    Full Text Available The thermodynamic performance of the absorption chiller using (H2O + LiCl as the working pair was simulated and compared with the absorption chiller using (H2O + LiBr. The effects of evaporation temperature on the performance coefficient, COP, generation temperature, concentration of strong solution, and flow rate ratio were also analyzed. At the same condensing and absorbing temperature, the simulating results indicated that the performance coefficient for (H2O + LiCl is approximately equal to (H2O + LiBr and the generation temperature was lower than that for (H2O + LiBr. On the other hand, the exergetic efficiency, ECOP, which is based on the second law of thermodynamics, for the absorption chiller using (H2O + LiCl, was more than the system using (H2O + LiBr under the same operating conditions. The absorption chiller cycle was then optimized based on the coefficient of performance. The results show that the coefficient of performance of the absorption chiller, using (H2O + LiBr at the optimum conditions, was around 1.5–2% higher than that of (H2O + LiCl.

  10. PRR performance of Cu- and CuBr-vapor lasers

    Science.gov (United States)

    Fedorov, V. F.; Evtushenko, Gennadiy S.; Klimkin, Vladimir M.; Polunin, Yu. P.; Soldatov, Anatoly N.; Sukhanov, Viktor B.

    1998-06-01

    Results obtained from comparative analysis of the pulse repetition rate performance of Cu- and CuBr-vapor lasers operated at high pump pulse repetitions (approximately 100 kHz) are reported. For a CuBr laser with a 8 mm diameter discharge tube the laser pulse repetition rate as high as 270 kHz was realized.

  11. [Br-76]bromodeoxyuridine PET in tumor-bearing animals

    NARCIS (Netherlands)

    Gardelle, O; Roelcke, U; Vontobel, P; Crompton, NEA; Guenther, [No Value; Blauenstein, P; Schubiger, AP; Blattmann, H; Ryser, JE; Leenders, KL; Kaser-Hotz, B

    2001-01-01

    5-bromodeoxyuridine (BUdR) provides in vitro measures of tumor cell proliferation. We used positron emission tomography to study tissue and plasma kinetics of [Br-76]BUdR in tumor-bearing animals. In order to account for the slow washout of the major plasma metabolite, [Br-76]bromide, a mathematical

  12. Nonadiabatic photofragmentation dynamics of BrCN{sup −}

    Energy Technology Data Exchange (ETDEWEB)

    Opoku-Agyeman, Bernice; McCoy, Anne B., E-mail: mccoy@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States); Case, Amanda S.; Lehman, Julia H.; Lineberger, W. Carl, E-mail: wcl@jila.colorado.edu [JILA and Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309 (United States)

    2014-08-28

    The photofragmentation dynamics of BrCN{sup −} in the 270–355 nm and the 430–600 nm wavelength regions is explored both experimentally and theoretically. In the case of excitation between 430 nm and 600 nm, it is found that the molecular ion accesses two dissociation channels with a measured 60:40 branching ratio that is nearly constant over this range of photon energies. The dominant product channel corresponds to Br{sup −} + CN, while the second channel correlates to spin-orbit excited Br{sup *} with CN{sup −}. A larger wavelength dependence of the branching ratio is observed at shorter wavelengths, where the fraction of Br{sup −} based products ranges from 80% to 95% at 355 nm and 270 nm, respectively. These branching ratios are reproduced and the mechanisms are explored by quantum dynamics calculations based on ground and excited state potential energy surfaces for BrCN{sup −}, evaluated at the SO-MRCISD level of theory. It is found that the electronic states that correlate to the two observed product channels are coupled through the spin-orbit terms in the electronic Hamiltonian. The strength of this coupling displays a strong dependence on the Br-CN angle. Specifically, after promotion to the excited state that is energetically accessible with 430–600 nm photons, it is found that when the wave packet accesses Br-CN separations of between 4 Å and 6 Å, predominantly the Br{sup −} + CN products are formed when the Br-CN angle is smaller than 120°. For larger values of the Br-CN angle, the Br{sup *} + CN{sup −} channel dominates. At the shorter wavelength excitation, the dynamics is complicated by a pair of states that correlate to electronically excited CN{sup *} + Br{sup −} products that borrow oscillator strength from the bright state, leading to an increase in the amount of Br{sup −} relative to CN{sup −}. The implications of these findings are discussed and compared to the experimentally measured product branching ratios for the

  13. Corrosion inhibition performance of a ionic liquid surfactant Br

    Directory of Open Access Journals (Sweden)

    Jing LIU

    2016-02-01

    Full Text Available In order to study the novel green organic mercury-substituting inhibitors, the ionic liquid surfactant 1-methyl-3-dodecyl imidazole bromide ( Br is synthesized with N-methyl imidazole and 1-bromodecane as raw materials. The corrosion inhibition of Br for zinc in zinc-manganese batteries is investigated using electrochemical methods and weight loss methods. The results show that corrosion inhibition efficiency increases with the increase of the concentration of Br, and when the concentration is higher than 8×10-3 mol/L, the inhibition efficiency tends to be stable. The polarization curve shows that Br belongs to mixed-type corrosion inhibitor. The thermodynamic parameters show that Br is spontaneously adsorbed on the zinc surface, forming a monomolecular adsorption layer, which fits with Langmuir adsorption isotherm with physical and chemical adsorption mechanism.

  14. Studies on the acid-base properties of the ZnBr2NaBr molten salt system

    OpenAIRE

    1993-01-01

    The acid-base properties of the ZnBr2-NaBr melts at 623 K were investigated on the basis of the electromotive forcemeasurements of a zinc-zinc concentration cell. The following two chemical equilibria were postulated to describe theacid-base character of the melts.

  15. Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-

    Directory of Open Access Journals (Sweden)

    Wei Li

    2009-07-01

    Full Text Available The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F− species have been investigated with five density functional theory (DFT methods with DZP++ basis sets. The planar F-Br…O2…O2 complexes possess 3A' electronic state for neutral molecule and 4A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabatic electron affinity (EAad, the vertical electron affinity (EAvert, and the vertical detachment energy (VDE. The EAad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies De (BrO4F → BrO4-mF + Om (m = 1-4 and De- (BrO4F- → BrO4-mF- + Om and BrO4F- → BrO4-mF + Om- are predicted. The adiabatic electron affinities (EAad were predicted to be 4.52 eV for F-Br…O2…O2 (3A'← 4A' (B3LYP method.

  16. MoCl5 intercalation doping and oxygen passivation of submicrometer-sized multilayer graphene

    Science.gov (United States)

    Miyazaki, Hisao; Matsumoto, Rika; Katagiri, Masayuki; Yoshida, Takashi; Ueno, Kazuyoshi; Sakai, Tadashi; Kajita, Akihiro

    2017-04-01

    We investigated doping material selection for multilayer graphene (MLG) interconnects and a passivation process to stabilize the doped state. Intercalation doping with Br2, FeCl3, and MoCl5 was compared in terms of doping ability and robustness against environmental effects, which are exacerbated by miniaturization. We found that MoCl5 was advantageous for miniaturization. We hypothesized that environmental stability would be enhanced by partially oxidizing MoCl5 and avoiding hydrolysis by water vapor in air. To test this, we examined a passivation process by dry oxygen exposure. We verified that the doping effect was improved and that intercalated material (MoCl5) was partially oxidized and confined in the MLG.

  17. Equilibrium reconstruction in the TCA/Br tokamak; Reconstrucao do equilibrio no tokamak TCA/BR

    Energy Technology Data Exchange (ETDEWEB)

    Sa, Wanderley Pires de

    1996-12-31

    The accurate and rapid determination of the Magnetohydrodynamic (MHD) equilibrium configuration in tokamaks is a subject for the magnetic confinement of the plasma. With the knowledge of characteristic plasma MHD equilibrium parameters it is possible to control the plasma position during its formation using feed-back techniques. It is also necessary an on-line analysis between successive discharges to program external parameters for the subsequent discharges. In this work it is investigated the MHD equilibrium configuration reconstruction of the TCA/BR tokamak from external magnetic measurements, using a method that is able to fast determine the main parameters of discharge. The thesis has two parts. Firstly it is presented the development of an equilibrium code that solves de Grad-Shafranov equation for the TCA/BR tokamak geometry. Secondly it is presented the MHD equilibrium reconstruction process from external magnetic field and flux measurements using the Function Parametrization FP method. this method. This method is based on the statistical analysis of a database of simulated equilibrium configurations, with the goal of obtaining a simple relationship between the parameters that characterize the equilibrium and the measurements. The results from FP are compared with conventional methods. (author) 68 refs., 31 figs., 16 tabs.

  18. On some questions of Fisk and Br\\"and\\'en

    CERN Document Server

    Yoshida, Rintaro

    2010-01-01

    P. Br\\"and\\'en recently proved a conjecture due to S. Fisk, R. P. Stanley, P. R. W. McNamara and B. E. Sagan. In addition, P. Br\\"and\\'en gave a partial answer to a question posed by S. Fisk regarding the distribution of zeros of polynomials under the action of certain non-linear operators. In this paper, we give an extension to a result of P. Br\\"and\\'en, and we also answer a question posed by S. Fisk.

  19. Estenose benigna dos brônquios principais Bilateral benign mainstem bronchus stenosis

    Directory of Open Access Journals (Sweden)

    MANOEL XIMENES-NETTO

    2001-11-01

    Full Text Available É descrito o caso de uma paciente de 37 anos de idade atendida em virtude de dispnéia progressiva com duração de 18 meses. O diagnóstico inicial foi de asma brônquica. Teve 10 episódios de pneumonia envolvendo principalmente a língula nos últimos sete anos. Dezessete anos antes da admissão foi submetida a intubação orotraqueal por 15 dias, devido a coma por meningite meningocócica. A broncofibroscopia revelou alargamento da carina e estenose dos brônquios principais, confirmado pela broncoscopia virtual. A estenose era mais acentuada e curta à direita (1cm e menos cerrada e mais longa à esquerda (2cm. Foi submetida a ressecção da carina e anastomose do brônquio principal direito à traquéia e do brônquio principal esquerdo ao brônquio intermediário. Quinze meses depois do procedimento a paciente apresenta boa evolução clínica, radiológica e funcional.We report on a 37-year-old female patient who was first seen on account of a progressive dyspnea of 18 month's duration. Admission diagnosis was bronchial asthma. Over the past seven years, the patient has had seven pneumonia episodes involving mainly the lingular segment. Seventeen years prior to admission (1982 she was orally intubated for 15 days due to meningococcus meningitis and coma. Fiberoptic bronchoscopy revealed marked widening of the carina and stenosis of the main bronchi, confirmed by virtual bronchoscopy. The stenosis was shorter and more severe to the right side (1 cm and longer and less severe on the left side (2 cm. The patient was submitted to carina resection and anastomosis of the right mainstem bronchus to the trachea and the left main bronchus to the bronchus intermedius. Fifteen months after surgery the patient shows good clinical, radiological and functional evolution.

  20. Evaluation and Optimization of Single Stage Absorption Chiller Using (LiCl + H2O) as the Working Pair

    OpenAIRE

    Kiyan Parham; Ugur Atikol; Mortaza Yari; O. Phillips Agboola

    2013-01-01

    The thermodynamic performance of the absorption chiller using (H2O + LiCl) as the working pair was simulated and compared with the absorption chiller using (H2O + LiBr). The effects of evaporation temperature on the performance coefficient, COP, generation temperature, concentration of strong solution, and flow rate ratio were also analyzed. At the same condensing and absorbing temperature, the simulating results indicated that the performance coefficient for (H2O + LiCl) is approximately equ...

  1. Algunos aspectos demográficos, clínicos y de laboratorio en un grupo de pacientes con leptospirosis

    Directory of Open Access Journals (Sweden)

    Edilma Jaramillo

    2001-04-01

    Full Text Available La leptospirosis es una zoonosis de distribución mundial transmitida<br />por mamíferos domésticos y salvajes, cuya presentación clínica va desde un cuadro benigno hasta una falla multisitémica1-2. Nuestro objetivo fue describir el perfil sociodemográfico, clínico y de laboratorio de pacientes a los que se les hizo diagnóstico de leptospirosis.

  2. Algunos aspectos demográficos, clínicos y de laboratorio en un grupo de pacientes con leptospirosis

    OpenAIRE

    Edilma Jaramillo; Luz Castrillón; Jesús Ochoa; Gonzálo Correa Arango; Santiago Estrada; Juan Carlos Restrepo; Jairo Rendón; Juan Carlos Pizano

    2001-01-01

    La leptospirosis es una zoonosis de distribución mundial transmitida<br />por mamíferos domésticos y salvajes, cuya presentación clínica va desde un cuadro benigno hasta una falla multisitémica1-2. Nuestro objetivo fue describir el perfil sociodemográfico, clínico y de laboratorio de pacientes a los que se les hizo diagnóstico de leptospirosis.

  3. Cl- channels in apoptosis

    DEFF Research Database (Denmark)

    Wanitchakool, Podchanart; Ousingsawat, Jiraporn; Sirianant, Lalida

    2016-01-01

    , and cystic fibrosis transmembrane conductance regulator (CFTR) in cellular apoptosis. LRRC8A-E has been identified as a volume-regulated anion channel expressed in many cell types. It was shown to be required for regulatory and apoptotic volume decrease (RVD, AVD) in cultured cell lines. Its presence also......(-) channels or as regulators of other apoptotic Cl(-) channels, such as LRRC8. CFTR has been known for its proapoptotic effects for some time, and this effect may be based on glutathione release from the cell and increase in cytosolic reactive oxygen species (ROS). Although we find that CFTR is activated...... by cell swelling, it is possible that CFTR serves RVD/AVD through accumulation of ROS and activation of independent membrane channels such as ANO6. Thus activation of ANO6 will support cell shrinkage and induce additional apoptotic events, such as membrane phospholipid scrambling....

  4. CL2QCD - Lattice QCD based on OpenCL

    CERN Document Server

    Philipsen, Owe; Sciarra, Alessandro; Bach, Matthias

    2014-01-01

    We present the Lattice QCD application CL2QCD, which is based on OpenCL and can be utilized to run on Graphic Processing Units as well as on common CPUs. We focus on implementation details as well as performance results of selected features. CL2QCD has been successfully applied in LQCD studies at finite temperature and density and is available at http://code.compeng.uni-frankfurt.de/projects/clhmc.

  5. Brüssel - unistus Euroopa pealinnast / Kristi Grishakov

    Index Scriptorium Estoniae

    Grishakov, Kristi

    2008-01-01

    Brüsseli linnaplaneerimise ajaloost, linnaehituslikest ja sotsiaalset laadi probleemidest, võimalikust tulevikust Euroopa pealinnana. Berlage Instituudi näitusest "A Vision for Brussels" Bozari kunstikeskuses

  6. GMO konverents Brüsselis / Nastja Pertsjonok

    Index Scriptorium Estoniae

    Pertsjonok, Nastja

    2007-01-01

    Brüsselis toimunud GMO-vabade piirkondade konverentsist, kus räägiti GMO-vabade piirkondade liikumisest, GMO-de lubamisest ja keelamisest ning hoiakutest nende suhtes Euroopa Liidus ja mujal maailmas

  7. Ca2+-Doped CeBr3 Scintillating Materials

    Energy Technology Data Exchange (ETDEWEB)

    Guss, Paul [NSTec; Foster, Michael E. [SNL; Wong, Bryan M. [SNL; Doty, F. Patrick [SNL; Shah, Kanai [RMD; Squillante, Michael R. [RMD; Shirwadkar, Urmila [RMD; Hawrami, Rastgo [RMD; Tower, Josh [RMD; Yuan, Ding [NSTec

    2014-01-01

    Despite the outstanding scintillation performance characteristics of cerium tribromide (CeBr3) and cerium-activated lanthanum tribromide, their commercial availability and application are limited due to the difficulties of growing large, crack-free single crystals from these fragile materials. This investigation employed aliovalent doping to increase crystal strength while maintaining the optical properties of the crystal. One divalent dopant (Ca2+) was used as a dopant to strengthen CeBr3 without negatively impacting scintillation performance. Ingots containing nominal concentrations of 1.9% of the Ca2+ dopant were grown. Preliminary scintillation measurements are presented for this aliovalently doped scintillator. Ca2+-doped CeBr3 exhibited little or no change in the peak fluorescence emission for 371 nm optical excitation for CeBr3. The structural, electronic, and optical properties of CeBr3 crystals were studied using the density functional theory within the generalized gradient approximation. The calculated lattice parameters are in good agreement with the experimental data. The energy band structures and density of states were obtained. The optical properties of CeBr3, including the dielectric function, were calculated.

  8. Infrared absorption and fluorescence properties of Ho-doped KPb2Br5

    Science.gov (United States)

    Brown, Ei E.; Hömmerich, Uwe; Hyater-Adams, Simone; Oyebola, Olusola; Bluiett, Althea; Trivedi, Sudhir

    2014-03-01

    Spectroscopic properties of the 2 μm infrared (IR) emission (5I7 --> 5I8) from trivalent holmium (Ho3+) doped potassium lead bromide (KPb2Br5) are presented. The investigated Ho3+ doped KPb2Br5 (KPB) material was synthesized through purification of starting materials including multi-pass zone-refinement, bromination, and subsequently grown using horizontal Bridgman technique. The bromination process was critical for removing oxidic impurities and enhancing the quality of the crystal. Judd-Ofelt intensity parameters, radiative rates, branching ratios, and emission lifetimes were calculated and compared with results reported for Ho3+ doped KPb2Cl5 (KPC). Under resonant pumping (~1.907 μm), Ho: KPB showed a broad IR emission centered at ~2 μm with an exponential decay time of 7.1 ms at room temperature. The nearly temperature independent emission lifetime is consistent with a negligibly small non-radiative decay rate for the 5I7 excited state of Ho3+, as predicted by the multiphonon energy gap law. The optical absorption, emission and gain cross-sections of Ho: KPB were determined for the 2 μm transition. The Ho: KPB crystal was also evaluated as a potential solid-state material for laser cooling applications.

  9. Magnetic transitions in botallackite-structure Cu{sub 2}(OH){sub 3}Br and Cu{sub 2}(OH){sub 3}I

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, X.G., E-mail: zheng@cc.saga-u.ac.j [Department of Physics, Faculty of Science and Engineering, Saga University, Saga 840-8502 (Japan); Department of Physics, School of Engineering, Saga University, Saga 840-8502 (Japan); Yamashita, T.; Hagihala, M.; Fujihala, M. [Department of Physics, School of Engineering, Saga University, Saga 840-8502 (Japan); Kawae, T. [Department of Applied Quantum Physics, Faculty of Engineering, Kyushu University, Fukuoka 812-8581 (Japan)

    2009-04-15

    The deformed pyrochlore lattice compound clinoatacamite, Cu{sub 2}(OH){sub 3}Cl, shows intriguing magnetism and 1/4 substitution of Cu with nonmagnetic Zn leads to the two-dimensional kagome lattice ZnCu{sub 3}Cl{sub 2}(OH){sub 6} that exhibits spin liquid behaviour. These findings renewed interest in botallackite Cu{sub 2}(OH){sub 3}Cl, which is a polymorphous structure of clinoatacamite Cu{sub 2}(OH){sub 3}Cl possessing a two-dimensional triangular lattice. The present work investigates the effect of halogen ions on the magnetic transitions in the botallackite structure. Similar to the antiferromagnetic Cu{sub 2}(OH){sub 3}Cl (T{sub N}=7.2 K), Cu{sub 2}(OH){sub 3}Br and Cu{sub 2}(OH){sub 3}I both showed antiferromagnetic transitions at T{sub N}=10 and 14 K, respectively. Long-range order also exists in Cu{sub 2}(OH){sub 3}Br as exemplified by the muSR study. The experimental results suggest that the magnetic coupling on the triangular lattice is dominated by the super-exchange interaction through the halogen ions. Further detailed comparison studies on these botallackite-structure compounds are expected to clarify the spin configuration on this triangular lattice.

  10. Finding the Missing Stratospheric Br(sub y): A Global Modeling Study of CHBr3 and CH2Br2

    Science.gov (United States)

    Liang, Q.; Stolarski, R. S.; Kawa, S. R.; Nielsen, J. E.; Douglass, A. R.; Rodriguez, J. M.; Blake, D. R.; Atlas, E. L.; Ott, L. E.

    2010-01-01

    Recent in situ and satellite measurements suggest a contribution of 5 pptv to stratospheric inorganic bromine from short-lived bromocarbons. We conduct a modeling study of the two most important short-lived bromocarbons, bromoform (CHBr3) and dibromomethane (CH2Br2), with the Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) to account for this missing stratospheric bromine. We derive a "top-down" emission estimate of CHBr3 and CH2Br2 using airborne measurements in the Pacific and North American troposphere and lower stratosphere obtained during previous NASA aircraft campaigns. Our emission estimate suggests that to reproduce the observed concentrations in the free troposphere, a global oceanic emission of 425 Gg Br yr(exp -1) for CHBr3 and 57 Gg Br yr(exp -l) for CH2Br2 is needed, with 60% of emissions from open ocean and 40% from coastal regions. Although our simple emission scheme assumes no seasonal variations, the model reproduces the observed seasonal variations of the short-lived bromocarbons with high concentrations in winter and low concentrations in summer. This indicates that the seasonality of short-lived bromocarbons is largely due to seasonality in their chemical loss and transport. The inclusion of CHBr3 and CH2Br2 contributes 5 pptv bromine throughout the stratosphere. Both the source gases and inorganic bromine produced from source gas degradation (BrSLS) in the troposphere are transported into the stratosphere, and are equally important. Inorganic bromine accounts for half (2.5 pptv) of the bromine from the inclusion of CHBr3 and CHzBr2 near the tropical tropopause and its contribution rapidly increases to 100% as altitude increases. More than 85% of the wet scavenging of Br(sub y)(sup VSLS) occurs in large-scale precipitation below 500 hPa. Our sensitivity study with wet scavenging in convective updrafts switched off suggests that Br(sub y)(sup SLS) in the stratosphere is not sensitive to convection. Convective scavenging only

  11. Kinetic isotope effects in the gas phase reactions of OH and Cl with CH3Cl, CD3Cl, and 13CH3Cl

    Directory of Open Access Journals (Sweden)

    S. R. Sellevåg

    2005-06-01

    Full Text Available The kinetic isotope effects in the reactions of CH3Cl, 13CH3Cl and CD3Cl with OH radicals and Cl atoms were studied in relative rate experiments at 298±2K and 1013±10mbar. The reactions were carried out in a smog chamber using long path FTIR detection and the spectroscopic data analyzed employing a non-linear least squares spectral fitting method using measured high-resolution infrared spectra as well as absorption cross sections from the HITRAN database. The reaction rates of 13CH3Cl and CD3Cl with OH and Cl were determined relative to CH3Cl as: kOH + CH3Cl/kOH + 13CH3Cl=1.059±0.008, kOH + CH3Cl/kOH + CD3Cl=3.9±0.4, kCl + CH3Cl/kCl + 13CH3Cl=1.070±0.010 and kCl + CH3Cl/kCl + CD3Cl=4.91±0.07. The uncertainties given are 2σ from the statistical analyses and do not include possible systematic errors. The unusually large 13C kinetic isotope effect in the OH reaction of CH3Cl has important implications for the global emission inventory of CH3Cl.

  12. The 3-kind ideals relation and properties of BR0-algebras%BR0-代数三种理想的关系和性质

    Institute of Scientific and Technical Information of China (English)

    王娜; 吴洪博

    2013-01-01

    为了进一步研究BR0-代数的结构.首先在BR0-代数中给出了蕴涵理想,⊙-理想和V-理想的定义;其次,讨论了BR0-代数中这三种理想的关系;最后,研究了BR0-代数中理想的一些性质,并证明了极大理想存在定理.%In order to study the structure of BR0-algebras in depth,firstly,the definitions of implicative ideal,⊙-ideal and V-ideal are given on the BR0-algebras; Secondly,the relation of 3-kind ideals is discussed in the BR0-algebras; Finally,some properties of ideal are researched in the BR0-algebras and maximal ideal existence theorem is proved.

  13. The NQR observation of spin-Peierls transition in an antiferromagnetic MX-chain complex [NiBr(chxn)2]Br2.

    Science.gov (United States)

    Takaishi, Shinya; Tobu, Yasuhiro; Kitagawa, Hiroshi; Goto, Atsushi; Shimizu, Tadashi; Okubo, Takashi; Mitani, Tadaoki; Ikeda, Ryuichi

    2004-02-18

    81Br Nuclear quadrupole resonance (NQR) measurement was performed in an S = 1/2 one-dimensional Heisenberg antiferromagnetic metal complex [NiBr(chxn)2]Br2 (chxn: 1R,2R-diaminocyclohexane), having a halogen-bridged MX chain structure -Br-Ni3+-Br-Ni3+-Br-. Two 81Br NQR signals were observed below 40 K, while a single signal was observed above 130 K, showing the presence of two nonequivalent bridging Br sites below 40 K. This NQR result together with previously reported magnetic susceptibility and X-ray results indicate the occurrence of a transition into a spin-Peierls state between 40 and 130 K. This communication reports the first spin-Peierls transition in metal complexes in which pure d electrons contribute to the magnetism. In addition, we demonstrated a new experimental method for studying a spin-Peierls system.

  14. OpenCL programming guide

    CERN Document Server

    Munshi, Aaftab; Mattson, Timothy G; Fung, James; Ginsburg, Dan

    2011-01-01

    Using the new OpenCL (Open Computing Language) standard, you can write applications that access all available programming resources: CPUs, GPUs, and other processors such as DSPs and the Cell/B.E. processor. Already implemented by Apple, AMD, Intel, IBM, NVIDIA, and other leaders, OpenCL has outstanding potential for PCs, servers, handheld/embedded devices, high performance computing, and even cloud systems. This is the first comprehensive, authoritative, and practical guide to OpenCL 1.1 specifically for working developers and software architects. Written by five leading OpenCL authorities, OpenCL Programming Guide covers the entire specification. It reviews key use cases, shows how OpenCL can express a wide range of parallel algorithms, and offers complete reference material on both the API and OpenCL C programming language. Through complete case studies and downloadable code examples, the authors show how to write complex parallel programs that decompose workloads across many different devices. They...

  15. Atmospheric test of the J(BrONO2)/kBrO+NO2 ratio: implications for total stratospheric Bry and bromine-mediated ozone loss

    Science.gov (United States)

    Kreycy, S.; Camy-Peyret, C.; Chipperfield, M. P.; Dorf, M.; Feng, W.; Hossaini, R.; Kritten, L.; Werner, B.; Pfeilsticker, K.

    2013-07-01

    We report on time-dependent O3, NO2 and BrO profiles measured by limb observations of scattered skylight in the stratosphere over Kiruna (67.9° N, 22.1° E) on 7 and 8 September 2009 during the autumn circulation turn-over. The observations are complemented by simultaneous direct solar occultation measurements around sunset and sunrise performed aboard the same stratospheric balloon payload. Supporting radiative transfer and photochemical modelling indicate that the measurements can be used to constrain the ratio J(BrONO2)/kBrO+NO2, for which at T = 220 ± 5 K an overall 1.7 (+0.4 -0.2) larger ratio is found than recommended by the most recent Jet Propulsion Laboratory (JPL) compilation (Sander et al., 2011). Sensitivity studies reveal the major reasons are likely to be (1) a larger BrONO2 absorption cross-section σBrONO2, primarily for wavelengths larger than 300 nm, and (2) a smaller kBrO+NO2 at 220 K than given by Sander et al. (2011). Other factors, e.g. the actinic flux and quantum yield for the dissociation of BrONO2, can be ruled out. The observations also have consequences for total inorganic stratospheric bromine (Bry) estimated from stratospheric BrO measurements at high NOx loadings, since the ratio J(BrONO2)/kBrO+NO2 largely determines the stratospheric BrO/Bry ratio during daylight. Using the revised J(BrONO2)/kBrO+NO2 ratio, total stratospheric Bry is likely to be 1.4 ppt smaller than previously estimated from BrO profile measurements at high NOx loadings. This would bring estimates of Bry inferred from organic source gas measurements (e.g. CH3Br, the halons, CH2Br2, CHBr3, etc.) into closer agreement with estimates based on BrO observations (inorganic method). The consequences for stratospheric ozone due to the revised J(BrONO2)/kBrO+NO2 ratio are small (maximum -0.8%), since at high NOx (for which most Bry assessments are made) the enhanced ozone loss by overestimating Bry is compensated for by the suppressed ozone loss due to the underestimation

  16. Stratospheric BrONO2 observed by MIPAS

    Directory of Open Access Journals (Sweden)

    H. Fischer

    2008-11-01

    Full Text Available The first measurements of stratospheric bromine nitrate (BrONO2 are reported. Bromine nitrate has been clearly identified in atmospheric infrared emission spectra recorded with the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS aboard the European Envisat satellite, and stratospheric concentration profiles have been determined for different conditions (day and night, different latitudes. The BrONO2 concentrations show strong day/night variations, with much lower concentrations during the day. Maximum volume mixing ratios observed during night are 20 to 25 pptv. The observed concentration profiles are in agreement with estimations from photochemical models and show that the current understanding of stratospheric bromine chemistry is generally correct.

  17. Stratospheric BrONO2 observed by MIPAS

    Directory of Open Access Journals (Sweden)

    H. Fischer

    2009-03-01

    Full Text Available The first measurements of stratospheric bromine nitrate (BrONO2 are reported. Bromine nitrate has been clearly identified in atmospheric infrared emission spectra recorded with the Michelson Interferometer for Passive Atmospheric Sounding (MIPAS aboard the European Envisat satellite, and stratospheric concentration profiles have been determined for different conditions (day and night, different latitudes. The BrONO2 concentrations show strong day/night variations, with much lower concentrations during the day. Maximum volume mixing ratios observed during night are 20 to 25 pptv. The observed concentration profiles are in agreement with estimations from photochemical models and show that the current understanding of stratospheric bromine chemistry is generally correct.

  18. Brändistrategian merkitys yrityksen digitaalisessa markkinoinnissa

    OpenAIRE

    2011-01-01

    Tämä tutkielma on kirjoitettu siksi, että olen aikaisemmin työskennellyt digitaalista markkinointia myyvän yrityksen palveluksessa. Kyseinen työnantaja, Advertising Media Finland Oy, on ollut tämän tutkielman toimeksiantaja. Työn tavoitteena oli selvittää, kuinka suuri merkitys brändistrategialla on suomalaisissa yrityksissä. Lisäksi pyrittiin selvittämään, mikä on suomalaisten yritysten brändi-identiteetin ja imagon merkitys digitaalisessa markkinoinissa. Näiden kahden asian lisäksi selvitet...

  19. SiBr4--prediction and determination of crystal structures.

    Science.gov (United States)

    Wolf, Alexandra K; Glinnemann, Jürgen; Schmidt, Martin U; Tong, Jianwei; Dinnebier, Robert E; Simon, Arndt; Köhler, Jürgen

    2009-06-01

    For SiBr4 no crystal structures have been reported yet. In this work the crystal structures of SiBr4 were predicted by global lattice-energy minimizations using force-field methods. Over an energy range of 5 kJ mol(-1) above the global minimum ten possible structures were found. Two of these structures were experimentally determined from X-ray synchrotron powder diffraction data: The low-temperature beta phase crystallizes in P2(1)/c, the high-temperature alpha phase in Pa3. Temperature-dependant X-ray powder diffraction shows that the phase transition occurs at 168 K.

  20. SiBr4 - Prediction and Determination of Crystal Structures

    Energy Technology Data Exchange (ETDEWEB)

    Wolf, A.; Glinnemann, J; Schmidt, M; Tong, J; Dinnebier, R; Simon, A; Kohler, J

    2009-01-01

    For SiBr4 no crystal structures have been reported yet. In this work the crystal structures of SiBr4 were predicted by global lattice-energy minimizations using force-field methods. Over an energy range of 5 kJ mol-1 above the global minimum ten possible structures were found. Two of these structures were experimentally determined from X-ray synchrotron powder diffraction data: The low-temperature [beta] phase crystallizes in P21/c, the high-temperature [alpha] phase in Pa overline3. Temperature-dependant X-ray powder diffraction shows that the phase transition occurs at 168 K.

  1. Generalized Toda Mechanics Associated with Loop Algebra (ι)(Br)

    Institute of Scientific and Technical Information of China (English)

    YANG Zhan-Ying; ZHAO Liu; SHI Kang-Jie

    2005-01-01

    A class of generalization of Toda mechanics with long range interactions is constructed in this paper. These systems are associated with the loop algebras (ι)(Br) in the sense that their Lax matrices can be realized in terms of the c = 0 representations of the affine Lie algebras Br(1). We adopt a pair of ordered integers (m, n) to describe the Toda mechanics system when we present the equations of motion and the Hamiltonian structure. We also extract the classical r matrix which satisfy the classical Yang-Baxter relation. Such generalizations will become systems with noncommutative variables in the quantum case.

  2. Brändin esiintyvyys blogeissa - Case Adidas

    OpenAIRE

    Kolehmainen, Tiia

    2013-01-01

    Tämän opinnäytetyön tarkoituksena oli selvittää adidas -brändin blogiesiintyvyys suomalaisissa blogeissa. Tutkimuksen tavoitteena oli saada käsitys siitä, millaisissa muodoissa adidas-brändi esiintyy Suomen suosituimmissa blogeissa. Tutkimuksessa tutkittiin myös Adidaksen kampanjan blogiesiintyvyyttä. Opinnäytetyön toimeksiantajana toimi Adidas Suomi Oy, joka on osa globaalia Adidas Groupia. Yritys on yksi maailman johtavimmista urheilutuotemerkeistä. Tutkimuksen teoreettisessa osuud...

  3. Kinetic isotope effects in the gas phase reactions of OH and Cl with CH3Cl, CD3Cl, and 13CH3Cl

    Directory of Open Access Journals (Sweden)

    A. A. Gola

    2005-01-01

    Full Text Available The kinetic isotope effects in the reactions of CH3Cl, 13CH3Cl and CD3Cl with OH radicals and Cl atoms were studied in relative rate experiments at 298±2 K and 1013±10 mbar. The reactions were carried out in a smog chamber using long path FTIR detection and the spectroscopic data analyzed employing a non-linear least squares spectral fitting method using measured high-resolution infrared spectra as well as absorption cross sections from the HITRAN database. The reaction rates of 13CH3Cl and CD3Cl with OH and Cl were determined relative to CH3Cl as: kOH+CH3ClkOH+CH3Cl/kOH+13CH3Cl}kOH+13CH3Cl=1.059±0.008, kOH+CH3ClkOH+CH3Cl/kOH+CD3ClkOH+CD3Cl=3.9±0.4, kCl+CH3ClkCl+CH3Cl/kCl+13CH3ClkCl+13CH3Cl =1.070±0.010 and kCl+CH3ClkCl+CH3Cl/kCl+CD3ClkCl+CD3Cl=4.91±0.07. The uncertainties given are 2σ from the statistical analyses and do not include possible systematic errors. The unexpectedly large 13C kinetic isotope effect in the OH reaction of CH3Cl has important implications for the global emission inventory of CH3Cl.

  4. Evolución de la gestión clínica en cuidados intensivos. Reflexiones desde la perspectiva del especialista

    Directory of Open Access Journals (Sweden)

    Pérez Arancón, José Luis

    2001-10-01

    Full Text Available Not available<br>>Para un especialista la preparación clínica, diagnóstica y terapéutica eran el núcleo central de su formación. Además se hace preciso el aprendizaje de otras habilidades. Según el autor éstas se centran en dos aspectos: fundamentar científicamente las decisiones tomadas y adecuar sus costes en función de los objetivos a cubrir Ambas se sitúan en la base de lo que será la gestión clínica.

  5. BR 0-代数的表示定理及其简化形式%The Representive Theorem and the Simplied Form of BR 0-Algebra

    Institute of Scientific and Technical Information of China (English)

    龚加安; 崔宏志; 吴洪博

    2016-01-01

    通过对基础模糊命题演算系统BL∗及相应的Lindenbaum代数的研究,给出了BR0-代数的格蕴涵表示形式,使得BR0-代数从定义形式上更加符合逻辑代数的特征,突出了BR0-代数和其他逻辑代数的区别与联系,其次,结合MV-代数,R0-代数和BR0-代数的关系给出了MV-代数的BR0-代数表示形式以及BR0-代数的简化形式。%Through study of basic fuzzy propositional calculus formal deductive system BL ∗ and Lindenbaum algebra,we get the lattice-implication representive theorem of BR0-algebra. This work conforms BR0-algebra to the features of logic algebra in definition,which protrudes the relations between BR0- algebra and other logic algebra. In addition,with the help of the relation between BR0-algebra and MV-algebra,R0-algebra,we have also given the simplied form of BR0-algebra and the BR0-algebra form of MV-algebra.

  6. Product analysis and kinetics of Br-initiated gas-phase oxidation of dimethyl sulphide; Produktanalyse und Kinetik der Br-initiierten Gasphasenoxidation von Dimethylsulfid

    Energy Technology Data Exchange (ETDEWEB)

    Becker, K.H.; Maurer, T.

    1996-07-01

    High Br concentrations in maritime environments may render the reaction between Br radicals and dimethyl sulphide an important process. According to the literature this system has as yet not been studied with a mind to clarifying the reaction mechanisms and performing a product analysis. Thus, for example, the decomposition of the DMS-Br adduct remains to be clarified. The purpose of the present study was therefore to examine the reaction between dimethyl sulphide and Br radicals and so gain information on the decomposition mechanism. This implied a determination of the velocity constant and a product analysis of the reaction between Br radicals and dimethyl sulphide. In addition the velocity constant of the reaction between Br radicals and dimethylsulphoxide (a consequent product of DMS oxidation) was to be determined. (orig.) [Deutsch] Hohe Br-Konzentrationen in maritimen Gebieten machen die Reaktion von Br-Radikalen mit Dimethylsulfid moeglicherweise zu einem wichtigen Prozess. In der Literatur fehlen eingehende Untersuchungen dieses Systems hinsichtlich der Aufklaerung der Reaktionsmechanismen und der Produktanalyse. So ist zum Beispiel der Zerfall des DMS-Br-Adduktes nicht aufgeklaert. Aus diesen Gruenden soll im Rahmen dieser Arbeit die Reaktion von Dimethylsulfid mit Br-Radikalen untersucht werden, um Informationen ueber den Abbaumechanismus zu erhalten. Darunter fallen die Bestimmung der Geschwindigkeitskonstanten und die Produktanalyse der Reaktion von Br-Radikalen mit Dimethylsulfid. Zusaetzlich soll die Geschwindigkeitskonstante der Reaktion vom Br-Radikalen mit Dimethylsulfoxid (einem Folgeprodukt der DMS-Oxidation) bestimmt werden. (orig.)

  7. Cavity ring-down study of the visible absorption spectrum of the phenyl radical and kinetics of its reactions with Cl, Br, Cl-2, and O-2

    DEFF Research Database (Denmark)

    Tonokura, K; Norikane, Y; Koshi, M;

    2002-01-01

    Cavity ring-down spectroscopy coupled with pulsed laser photolysis was used to study the visible absorption spectrum (490-535 nm, B-2(1)......Cavity ring-down spectroscopy coupled with pulsed laser photolysis was used to study the visible absorption spectrum (490-535 nm, B-2(1)...

  8. Aagesta-BR3 Decommissioning Cost. Comparison and Benchmarking Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Varley, Geoff [NAC International, Henley on Thames (United Kingdom)

    2002-11-01

    This report presents the results of decommissioning cost analyses focusing on discrete working packages within the decommissioning program of the BR3 reactor in Mol, Belgium and comparison of them with cost estimate data for the Aagesta research reactor in Sweden. The specific BR3 work packages analysed were: Primary coolant piping decontamination; Primary coolant piping dismantling; Vulcain reactor internals dismantling; Westinghouse reactor internals dismantling; Reactor vessel dismantling. The main conclusions to be drawn from the analyses are that: The fixed costs related to decontamination and dismantling activities generally are a very important part of the overall resources needed to execute the work, with the Reactor Pressure Vessel (RPV) seemingly being significantly more demanding than other major components. Cutting activities tend to need something like 150 to 200 labour hours per m{sup 2} of reactor equipment dismantled. Fixed investment costs to set up the equipment needed to cut up major vessels or internals appear to be in the range of MSEK 4 to 8. Consumables costs vary according to the nature of the equipment being dismantled. The thicker the metal being cut, the higher the attrition rate for things such as cutting blades. The range of consumables costs at BR3 have been in the range of MSEK 0.1 to 0.2/m{sup 2} dismantled. The extent of detailed information available in the 1996 Aagesta estimate is not sufficient to enable a full comparison with the BR3 decommissioning results. A global first comparison has been attempted by summing the resources expended on the BR3 work packages described in this report with the combined dismantling data presented in the 1996 Aagesta cost estimate report. Very broadly the cost of decontamination plus dismantling of the main process equipment at Aagesta appears to be in the order of MSEK 70, of which MSEK 4 is labour on preparatory/planning work, MSEK 40 is labour on actual decontamination and dismantling and MSEK

  9. Precision measurement of the ratio BR(K{sub S{yields}{pi}}{sup +{pi}-}e{sup +}e{sup -})/BR(K{sub L{yields}{pi}}{sup +{pi}-{pi}}{sub D}{sup 0})

    Energy Technology Data Exchange (ETDEWEB)

    Batley, J.R. [Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE (United Kingdom); Kalmus, G.E. [Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE (United Kingdom); Rutherford Appleton Laboratory, Chilton, Didcot, OX11 0QX (United Kingdom); Lazzeroni, C. [Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE (United Kingdom); School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom); Munday, D.J. [Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE (United Kingdom); Patel, M. [Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE (United Kingdom); Imperial College London, Blackett Laboratory, Physics Department, Prince Consort Road, London SW7 2AZ (United Kingdom); Slater, M.W. [Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE (United Kingdom); School of Physics and Astronomy, University of Birmingham, Birmingham B15 2TT (United Kingdom); Wotton, S.A. [Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE (United Kingdom); Arcidiacono, R. [CERN, CH-1211 Geneve 23 (Switzerland); Sezione dell' INFN di Torino, I-10125 Torino (Italy); Dipartimento di Fisica Sperimentale dell' Universita, I-10125 Torino (Italy); Bocquet, G.; Ceccucci, A. [CERN, CH-1211 Geneve 23 (Switzerland); Cundy, D. [CERN, CH-1211 Geneve 23 (Switzerland); Istituto di Cosmogeofisica del CNR di Torino, I-10133 Torino (Italy); Doble, N. [CERN, CH-1211 Geneve 23 (Switzerland); Sezione dell' INFN di Pisa, I-56100 Pisa (Italy); Dipartimento di Fisica dell' Universita, I-56100 Pisa (Italy); Falaleev, V.; Gatignon, L.; Gonidec, A.; Grafstroem, P.; Kubischta, W. [CERN, CH-1211 Geneve 23 (Switzerland); Marchetto, F. [CERN, CH-1211 Geneve 23 (Switzerland); Sezione dell' INFN di Torino, I-10125 Torino (Italy); Mikulec, I. [CERN, CH-1211 Geneve 23 (Switzerland); Osterreichische Akademie der Wissenschaften, Institut fuer Hochenergiephysik, A-10560 Wien (Austria)

    2011-01-03

    The K{sub S{yields}{pi}}{sup +{pi}-}e{sup +}e{sup -} decay mode was investigated using the data collected in 2002 by the NA48/1 Collaboration. With about 23 k K{sub S{yields}{pi}}{sup +{pi}-}e{sup +}e{sup -} events and 59 k K{sub L{yields}{pi}}{sup +{pi}-{pi}}{sub D}{sup 0} normalization decays, the K{sub S{yields}{pi}}{sup +{pi}-}e{sup +}e{sup -} branching ratio relative to the K{sub L{yields}{pi}}{sup +{pi}-{pi}}{sub D}{sup 0} one was determined to be BR(K{sub S{yields}{pi}}{sup +{pi}-}e{sup +}e{sup -})/BR(K{sub L{yields}{pi}}{sup +{pi}-{pi}}{sub D}{sup 0})=(3.28{+-}0.06{sub stat{+-}}0.04{sub syst})x10{sup -2}. This result was used to set the upper limit |g{sub E1}/g{sub BR}|<3.0 at 90% CL on the presence, in the decay amplitude, of an E1 direct emission (g{sub E1}) term relative to the dominant inner bremsstrahlung (g{sub BR}) term. The CP-violating asymmetry A{sub {phi}} in the sin{phi}cos{phi} distribution of K{sub S{yields}{pi}}{sup +{pi}-}e{sup +}e{sup -} events, where {phi} is the angle between the {pi}{sup +{pi}-} and the e{sup +}e{sup -} decay planes in the kaon centre of mass, was found to be A{sub {phi}=}(-0.4{+-}0.8)%, consistent with zero. These results are in good agreement with a description of the K{sub S{yields}{pi}}{sup +{pi}-}e{sup +}e{sup -} decay amplitude dominated by the CP-even inner bremsstrahlung process.

  10. Nuclear-induced XeBr/asterisk/ photolytic laser model

    Science.gov (United States)

    Wilson, J. W.

    1980-01-01

    Parameters for a photolytically pumped alkyl iodide lasant gas by the nuclear-induced XeBr excimer fluorescence are calculated according to a detailed kinetic model. High gain on the atomic iodine 2P1/2 state is estimated and 100-mJ pulses with an average power output on the order of 1 kW appear possible.

  11. Infections fongiques des brûlé : revue

    Science.gov (United States)

    Arnould, JF.; Le Floch, R.

    2015-01-01

    Summary Les infections fongiques locales ou générales sont souvent d’une extrême gravité chez les brûlés. Les brûlés combinent de nombreux facteurs de risque à une immunodépression induite par la brûlure. Les infections de plaies sont le fait des genres Candida, Aspergillus et des agents de mucormycoses. Ces deux derniers cas sont à l’origine de lésions particulièrement sévères. Leur diagnostic repose sur la biopsie cutanée avec examens mycologique et anatomopathologique. Le traitement est essentiellement chirurgical, associé à une antibiothérapie adaptée. Les septicémies sont le fait de levures, essentiellement du genre Candida. Le diagnostic en est difficile dans le contexte des brûlés et repose souvent sur une forte suspicion clinique. Leur traitement repose sur les échinocandines et plus secondairement sur le fluconazole. PMID:26668558

  12. Narva kant vajab oma brändi / Esko Passila

    Index Scriptorium Estoniae

    Passila, Esko

    2007-01-01

    Autor leiab, et Ida-Virumaa peaks looma ühtse tugeva brändi, mille alusel tulevikuotsuseid teha. See peaks tooma välja soodsa asukoha eelised, võimalused, tööjõu kättesaadavuse, kasutusvalmid maa-alad, hinnad jne.

  13. Peter Griffenfeld og brødrene Resen

    DEFF Research Database (Denmark)

    Olden-Jørgensen, Sebastian

    2000-01-01

    Med udgangspunkt i moderne teorier om klientelisme gives eksempler på relevansen af denne indfaldsvinkel til den tidlige enevældes politiske kultur. Eksemplet er Peter Griffenfelds forhold til brødrene Resen, og et par breve med relation til Resens Atlas aftrykkes....

  14. Large BR(h -> tau mu) in Supersymmetric Models

    CERN Document Server

    Hammad, Ahmed; Un, Cem Salih

    2016-01-01

    We analyze the Lepton Flavor Violating (LFV) Higgs decay h -> tau mu in three supersymmetric models: Minimal Supersymmetric Standard Model (MSSM), Supersymmetric Seesaw Model (SSM), and Supersymmetric B-L model with Inverse Seesaw (BLSSM-IS). We show that in generic MSSM, with non-universal slepton masses and/or trilinear couplings, it is not possible to enhance BR(h -> tau mu) without violating the experimental bound on the BR(tau -> mu gamma). In SSM, where flavor mixing is radiatively generated, the LFV process mu -> e gamma strictly constrains the parameter space and the maximum value of BR(h -> tau mu) is of order 10^-10, which is extremely smaller than the recent results reported by the CMS and ATLAS experiments. In BLSSM-IS, with universal soft SUSY breaking terms at the grand unified scale, we emphasize that the measured values of BR(h -> tau mu) can be accommodated in a wide region of parameter space without violating LFV constraints. Thus, confirming the LFV Higgs decay results will be a clear signa...

  15. Structural Stability and Vibrational Analyses of Haloselenonyl Azides, XSeO2-NNN, where X is F, Cl, Br

    Directory of Open Access Journals (Sweden)

    Wolfgang Förِner

    2005-10-01

    Full Text Available The structural stability of haloselenonyl azides was investigated by quantum mechanical Møller-Plesset perturbation theory of second order and density functional theory calculations. The 6-311+G** basis set was used to include polarization and diffuse functions in the calculations at the DFT-B3LYP level. The potential scans for the rotation of the -NNN rotor were calculated and found to be consistent with a single minimum that corresponds to a gauche conformation (-NNN moiety nearly eclipses one of the two selenonyl Se=O bonds for the three halogens at ambient temperature. The structural parameters for the minima calculated by MP2 and DFT turned out to be very similar. The vibrational modes, infrared and Raman intensities as well as depolarization ratios were calculated at DFT-B3LYP/6-311+G** level for the three molecules in their gauche conformations. The potential energy distributions among symmetry coordinates of the normal modes of the molecules in their gauche conformation were then computed from normal coordinate analyses.

  16. Mutual Neutralization of Atomic Rare-Gas Cations (Ne+, Ar+, Kr+, Xe+) with Atomic Halide Anions (Cl-, Br-, I-)

    Science.gov (United States)

    2015-01-07

    but mixing prior to entering the flow tube through a single inlet, to yield a mixture of Rg+ cations. Experiments were conducted in Ar+/Ne+, Ar+/Xe...Johnsen and M. A. Biondi, Phys. Rev. A 20, 87–97 (1979). 25W. Lindinger, Phys. Scr . T3, 115–119 (1983). 26R. E. Olson, J. Chem. Phys. 56, 2979–2984

  17. Relative reactivities of halogen-substituted substrates (R-Br, R-Cl) toward the halophilic attack by a carbanion

    Institute of Scientific and Technical Information of China (English)

    FU; Weimin

    2001-01-01

    Chitosans with various degrees of deacetylation (D.D.), which were used as standard sample for FTIR determination, were prepared from completely deacetylated chitosan by homogeneous N-acetylation reaction. By combining four probable probe bands, i.e. 1655, 1560, 1380 and 1320 cm-1, eight probable reference bands, i.e. 3430, 2920, 2880, 1425, 1155, 1070, 1030 and 895 cm-1 and two baseline methods, the most suitable ratios Aprobe band/Areference band from IR spectra to determine the degree of acetylation of chitosan were evaluated from 48 combinations to be A1560/A2880, A1560/A2920 and A1655/A3430(A1560/A2880 is mostly recommended). The second baseline method, i.e. linking between adjacent two valleys, was better for measuring the absorbances of 1560 and 1655 cm-1 bands. The determination range of the D.D. (1%-100%) covered almost the whole range. The standard curves with A1560/A2880 and A1655/A3430 were also suitable for the determination of degree of substitution of other N-acylated chitosan, such as N-propionyl chitosan, N-butyryl chitosan and N-hexanoyl chitosan.

  18. ClEST cluster :Cl_contig0243 [ClEST

    Lifescience Database Archive (English)

    Full Text Available Cl_contig0243 barrier-to-autointegration factor Cimex lectularius nuclear gene 428 ...TAATAAATACAGTATGATGTGCG fb29038 fs25084 mb23031 3 barrier to autointegration factor [Rhodnius prolixus] AEL79235 5.9E-56 GO:0003677 ...

  19. ClEST cluster :Cl_singleton1662 [ClEST

    Lifescience Database Archive (English)

    Full Text Available Cl_singleton1662 PREDICTED: hypothetical protein LOC100740269 [Bombus impatiens] Ci...CTCCTAAGCCAATTAAATAGAAGTTCAATAGCATACTGTAATAAATTAACAACAAAGTG fw20035 1 PREDICTED: hypothetical protein LOC100740269 [Bombus impatiens] XP_003491307 7.11708E-15 ...

  20. Brûlure chez l’épileptique: brûlure pas comme les autres

    Science.gov (United States)

    Boukind, S.; Elatiqi, O.K.; Dlimi, M.; Elamrani, D.; Benchamkha, Y.; Ettalbi, S.

    2015-01-01

    Summary L’association brûlure et épilepsie est une constatation fréquente au Maroc. Ces brûlures, souvent itératives, touchent le plus souvent des femmes jeunes de milieu rural. L’accident survient habituellement au domicile, le plus souvent dans la cuisine à la suite d’une chute sur un moyen de cuisson posé au sol. Elles peuvent être inaugurales de la maladie mais surviennent plus souvent chez des patients connus mais au traitement mal suivi. Les conséquences de ces brûlures, toujours profondes, sont souvent dramatiques en termes de séquelles, chez des patients ayant déjà une insertion sociale rendue difficile par l’épilepsie. La prise en charge doit être multidisciplinaire et concerner à la fois la brûlures et l’épilepsie. Des mesures de prévention simples, visant à équilibrer l’épilepsie et éviter au patient de se trouver seul à proximité d’une source de chaleur, doivent être mises en place. PMID:27252613

  1. Atmospheric test of the J(BrONO2/kBrO+NO2 ratio: implications for total stratospheric Bry and bromine-mediated ozone loss

    Directory of Open Access Journals (Sweden)

    B. Werner

    2012-10-01

    Full Text Available We report on time-dependent O3, NO2 and BrO profile measurements taken in the stratosphere by limb observations of scattered skylight at high-latitudes during autumn circulation turn-over. The observations are complemented by simultaneous direct solar occultation measurements around sunset and sunrise performed aboard the same stratospheric balloon payload. Supporting radiative transfer and photochemical modelling indicates that, the measurements can be used to constrain the ratio J(BrONO2/kBrO+NO2, for which overall a 1.69 ± 0.04 larger ratio is found than indicated by the most recent JPL compilation (Sander et al., 2011. Sensitivity studies reveal the major reasons likely to be (1 a larger BrONO2 absorption cross-section σBrONO2, primarily for wavelengths larger than 300 nm, and (2 a smaller kBrO+NO2 at 220 K than given by Sander et al. (2011. Other factors, e.g. the actinic flux and quantum yield for the dissociation of BrONO2, can be ruled out. The observations also have consequences for total inorganic stratospheric bromine (Bry estimated from stratospheric BrO measurements at high NOx loadings, since the J(BrONO2/kBrO+NO2 ratio largely determines the stratospheric BrO/Bry ratio during daylight. Using the revised J(BrONO2/kBrO+NO2 ratio, total stratospheric Bry is likely to be 1.4 ppt smaller than previously estimated from BrO profile measurements at high NOx loadings. This brings estimates of total stratospheric bromine inferred from organic source gas measurements (i.e. CH3Br, the halons, CH2Br2, CHBr3, ... into closer agreement with estimates based on BrO observations (inorganic method. The consequences for stratospheric ozone due to the revised J(BrONO2/kBrO+NO2 ratio are small (maximum −0.8%, since at high NOx (for which most Bry assessments are made an overestimated Bry using the inorganic method would in return almost cancel out with the amount of reactive bromine calculated in the photochemical models.

  2. Influencia de la temperatura del clínker sobre su molturabilidad

    Directory of Open Access Journals (Sweden)

    Pospisil, Z.

    1979-09-01

    Full Text Available Not avaible<br>>El objeto del trabajo experimental que Z. Pospisil describe es demostrar que la disminución del rendimiento en la molienda del clínker no se debe tanto en la influencia de la temperatura, como a la carga electrostática que se engendra durante la pulverización del clínker. La necesidad de estudiar la cuestión se debe a que, generalmente, se muele clínker poco enfriado por ser muy limitadas las posibilidades de enfriarle en los silos. La molturación del clínker de cemento portland requiere un considerable consumo de energía. Para una producción anual, mundial, de 500 millones de toneladas, con un consumo específico de 35 kW/t, el consumo de energía es cercano a 18.000 millones de kW/h que corresponde al 0,5 % de la total producción mundial de electricidad.

  3. Density functional theoretical (DFT) study for the prediction of spectroscopic parameters of ClCCCN

    CERN Document Server

    Varadwaj, P R

    2005-01-01

    DFT and RHF level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational invariants of ClCCCN. The nuclear quadrupole constants of chlorine and nitrogen of ClCCCN have been calculated on the experimental r$_{s}$ structure as well as on the B3PW91/6-311++g(d,p) optimized geometry and are found to be within the scale length of the experimental uncertainty. Linear regression analysis between the B3LYP/6-311++g(d,p) level calculated and experimental B$_{o}$ values have been achieved for ClCCCN and BrCCCN. The slopes and intercepts obtained from the regression analysis were used to calculate the reasonable values of rotational constants of all the rare isotopic species of ClCCCN and BrCCCN as well having standard deviations $\\pm$0.048 MHz and $\\pm$0.015 MHz respectively. All the spectroscopic parameters obtained from DFT calculation shows satisfactory agree...

  4. Historia clínica

    Directory of Open Access Journals (Sweden)

    Juan Martínez Hernández

    2006-01-01

    Full Text Available La historia clínica ha estado regulada hasta la actualidad por diferentes disposiciones legislativas con base en la Ley General de Sanidad 14/1986, de 25 de abril. Con la Ley 41/2002, de 14 de noviembre, básica y reguladora de la autonomía del paciente y de derechos y obligaciones en materia de información y documentaciónclínica, se actualizan los derechos y obligaciones de los pacientes o usuarios y profesionales, entre ellos los relativos a la historia clínica. En el presente artículo, se expone el contenido de la Ley 41/2002 y referencias a otras normas legislativas y fuentes bibliográficas. La Ley define la historia clínica, sus contenidos, funciones y usos, su soporte y conservación, aclara la propiedad de la historia clínica y recoge las características de acceso y custodia, así como la privacidad y confidencialidad de la historia clínica.

  5. A Raman and FIR spectroscopic study of the solid solution (N(CH3)4)2ZnCl4-xBrx

    NARCIS (Netherlands)

    Loosdrecht, P.H.M. van; Janner, A.

    1991-01-01

    Polarized Raman and far-infrared spectra (10-350 cm-1) of the solid solution (N(CH3)4)2ZnCl4-xBrx are presented for several compositions (x = 0, 1, 2, 2.9 and 4) in the high- (300 K) and low- (60 K) temperature phases of the crystals. Apart from the internal modes of the ZnCl42- and ZnBr42- ions, se

  6. CATHODIC BEHAVIORS OF CAO IN MOLTEN SALTS CaCl2 AND EQUIMOLAR CaCl2-X(X=NaCl,BaCl2,LiCl)%CaO在CaCl2和等摩尔CaCl2-X(X=NaCl,BaCl2,LiCl)熔盐中的阴极行为

    Institute of Scientific and Technical Information of China (English)

    王淑兰; 王伟; 王川华; 张丽君

    2008-01-01

    采用循环伏安方法研究了1173 K时CaCl2-0.5%CaO(摩尔分数)和等摩尔CaCl2-X-0.5%CaO(X=NaCl,BaCl2,LiCl)熔盐中CaO在Mo电极上的阴极行为.研究结果表明,CaCl2与CaO电离的Ca计具有不同的离子结构和还原电势,在1173 K时其还原峰电势分别为-2.15和-1.51 V.等摩尔混合熔盐CaCl2-x-0.5%CaO(x=NaCl,BaCl2)中,CaO诱发电解质产生低电位沉积,降低了混合熔盐的电化学稳定性.通过阴极扫描电流峰密度与扫描速率的关系,计算出1173 K时CaO电离的Ca2+在CaCl2-0.5%CaO,等摩尔的CaCl2-NaCl-0.5%CaO,CaCl2-BaCl2-0.5%CaO和CaCl2-LiCl-0.5%CaO熔盐中的扩散系数,分别为6.42×10-5,1.56×10-5,1.20×10-5和6.79×10-5 cm2/s.

  7. Clínica privada en Roma – Italia

    Directory of Open Access Journals (Sweden)

    Lafuente, Julio

    1979-04-01

    Full Text Available The Pio XI clinic—featuring contrasting volumes and fine light-and-shadow effects — contains in five stories radiology, surgery and maternity facilities, as well as nurses' living quarters and other services required for its 150 patient bed capacity. The unique architectural layout of the building is a direct result of both a spatial solution aiming at minimising walking distances from the various services to the patient rooms, and of an attempt to provide the different hospital facilities with the best possible insulation from external noise, as well as with natural lighting.<br>>La clínica Pío XI —caracterizada por los variados volúmenes que causan los marcados contrastes de luces y sombras— encierra, en sus cinco alturas, las instalaciones de radiología, cirugía y maternidad, así como las habitaciones de las enfermeras y los servicios correspondientes a sus 150 camas de capacidad. La original configuración arquitectónica del edificio es consecuencia directa tanto de una adecuada organización que busca minimizar los recorridos desde los distintos servicios a las habitaciones de los pacientes como de conferir a éstas y a las distintas instalaciones hospitalarias las mejores condiciones de aislamiento al ruido exterior y de iluminación natural.

  8. Electronic structure and properties of Cd4As2Br3 and Cd4Sb2I3, analogues of CdSe and CdTe

    Science.gov (United States)

    Roy, Anand; Suchitra; Manjunath, K.; Ahmad, Tokeer; Waghmare, Umesh V.; Rao, C. N. R.

    2017-04-01

    Substitution of aliovalent anions in metal oxides and chalcogenides significantly affects the electronic structure and properties of the materials. Thus, substitution of P3- and Cl- in CdS decreases the band gap and favorably influences the photocatalytic activity. Complete substitution of a trivalent (A3-) and a monovalent (B-) anions in a cadmium chalcogenides, CdX, should give rise to a material of the composition Cd A0.5B0.5 or Cd2AB, but a compound with the composition Cd4P2Cl3 (or Cd2PCl1.5) is obtained in the case of CdS. We have investigated the analogous compounds, Cd4As2Br3 and Cd4Sb2I3, wherein the anions in CdSe and CdTe are substituted by As, Br and Sb, I respectively. These compounds are direct band gap semiconductors with a band gap of 1.8-1.9 eV and a photoluminescence band in the visible region. First-principles calculations show both Cd4As2Br3 and Cd4Sb2I3 to be direct band gap semiconductors. The arsenic bromide is predicted to be photochemically more active for HER than the antimony iodide.

  9. Identification of Yellow Pigmentation Genes in Brassica rapa ssp. pekinensis Using Br300 Microarray

    Directory of Open Access Journals (Sweden)

    Hee-Jeong Jung

    2014-01-01

    Full Text Available The yellow color of inner leaves in Chinese cabbage depends on its lutein and carotene content. To identify responsible genes for yellow pigmentation in leaves, the transcriptome profiles of white (Kenshin and yellow leaves (Wheessen were examined using the Br300K oligomeric chip in Chinese cabbage. In yellow leaves, genes involved in carotene synthesis (BrPSY, BrPDS, BrCRTISO, and BrLCYE, lutein, and zeaxanthin synthesis (BrCYP97A3 and BrHYDB were upregulated, while those associated with carotene degradation (BrNCED3, BrNCED4, and BrNCED6 were downregulated. These expression patterns might support that the content of both lutein and total carotenoid was much higher in the yellow leaves than that in the white leaves. These results indicate that the yellow leaves accumulate high levels of both lutein and β-carotene due to stimulation of synthesis and that the degradation rate is inhibited. A large number of responsible genes as novel genes were specifically expressed in yellow inner leaves, suggesting the possible involvement in pigment synthesis. Finally, we identified three transcription factors (BrA20/AN1-like, BrBIM1, and BrZFP8 that are specifically expressed and confirmed their relatedness in carotenoid synthesis from Arabidopsis plants.

  10. Rietveld refinement of Ba5(AsO43Cl from high-resolution synchrotron data

    Directory of Open Access Journals (Sweden)

    Wendy J. Harrison

    2008-09-01

    Full Text Available The apatite-type compound Ba5(AsO43Cl, pentabarium tris[arsenate(V] chloride, has been synthesized by ion exchange at high temperature from a synthetic sample of mimetite (Pb5(AsO43Cl with BaCO3 as a by-product. The results of the Rietveld refinement, based on high resolution synchrotron X-ray powder diffraction data, show that the title compound crystallizes in the same structure as other halogenoapatites with general formula A5(YO43X (A = divalent cation, Y = pentavalent cation, X = Cl, Br in space group P63/m. The structure consists of isolated tetrahedral AsO43− anions (m symmetry, separated by two crystallographically independent Ba2+ cations that are located on mirror planes and threefold rotation axes, respectively. The Cl− anions are at the 2b sites (overline{3} symmetry and are located in the channels of the structure.

  11. Measurement of the branching fraction Br(Bs -> Ds(*) Ds(*))

    CERN Document Server

    Abazov, V M; Abolins, M; Acharya, B S; Adams, M; Adams, T; Aguiló, E; Ahn, S H; Ahsan, M; Alexeev, G D; Alkhazov, G; Alton, A; Alverson, G; Alves, G A; Anastasoaie, M; Ancu, L S; Andeen, T; Anderson, S; Andrieu, B; Anzelc, M S; Arnoud, Y; Arov, M; Askew, A; Assis-Jesus, A C S; Atramentov, O; Autermann, C; Avila, C; Ay, C; Badaud, F; Baden, A; Bagby, L; Baldin, B; Bandurin, D V; Banerjee, P; Banerjee, S; Barberis, E; Barfuss, A F; Bargassa, P; Baringer, P; Barreto, J; Bartlett, J F; Bassler, U; Bauer, D; Beale, S; Bean, A; Begalli, M; Begel, M; Belanger-Champagne, C; Bellantoni, L; Bellavance, A; Benítez, J A; Beri, S B; Bernardi, G; Bernhard, R; Berntzon, L; Bertram, I; Besançon, M; Beuselinck, R; Bezzubov, V A; Bhat, P C; Bhatnagar, V; Binder, M; Biscarat, C; Blazey, G; Blekman, F; Blessing, S; Bloch, D; Bloom, K; Boline, D; Bolton, T A; Borissov, G; Bos, K; Bose, T; Brandt, A; Brock, R; Brooijmans, G; Bross, A; Brown, D; Buchanan, N J; Buchholz, D; Burdin, S; Burke, S; Burnett, T H; Busato, E; Buszello, C P; Butler, J M; Böhnlein, A; Bühler, M; Büscher, V; Calfayan, P; Calvet, S; Cammin, J; Caron, S; Carvalho, W; Casey, B C K; Cason, N M; Castilla-Valdez, H; Chakrabarti, S; Chakraborty, D; Chan, K; Chan, K M; Chandra, A; Charles, F; Cheu, E; Chevallier, F; Cho, D K; Choi, S; Choudhary, B; Christofek, L; Christoudias, T; Cihangir, S; Claes, D; Clement, B; Clément, C; Coadou, Y; Cooke, M; Cooper, W E; Corcoran, M; Couderc, F; Cousinou, M C; Crepe-Renaudin, S; Cutts, D; Da Motta, H; Das, A; Davies, G; De Jong, S J; De La Cruz-Burelo, E; De Oliveira Martins, C; De, K; Degenhardt, J D; Demarteau, M; Demina, R; Denisov, D; Denisov, S P; Desai, S; Diehl, H T; Diesburg, M; Dominguez, A; Dong, H; Dudko, L V; Duflot, L; Dugad, S R; Duggan, D; Duperrin, A; Dyer, J; Dyshkant, A; Déliot, F; Eads, M; Edmunds, D; Ellison, J; Elvira, V D; Enari, Y; Eno, S; Ermolov, P; Evans, H; Evdokimov, A; Evdokimov, V N; Ferapontov, A V; Ferbel, T; Fiedler, F; Filthaut, F; Fisher, W; Fisk, H E; Ford, M; Fortner, M; Fox, H; Fu, S; Fuess, S; Gadfort, T; Galea, C F; Gallas, E; Galyaev, E; García, C; García-Bellido, A; Gavrilov, V; Gay, P; Geist, W; Gelé, D; Gerber, C E; Gershtein, Yu; Gillberg, D; Ginther, G; Gollub, N; Goussiou, A; Grannis, P D; Greenlee, H; Greenwood, Z D; Gregores, E M; Grenier, G; Gris, P; Grivaz, J F; Grohsjean, A; Grünendahl, S; Grünewald, M W; Guo, F; Guo, J; Gutíerrez, G; Gutíerrez, P; Gómez, B; Haas, A; Hadley, N J; Haefner, P; Hagopian, S; Haley, J; Hall, I; Hall, R E; Han, L; Hanagaki, K; Hansson, P; Harder, K; Harel, A; Harrington, R; Hauptman, J M; Hauser, R; Hays, J; Hebbeker, T; Hedin, D; Hegeman, J G; Heinmiller, J M; Heinson, A P; Heintz, U; Hensel, C; Herner, K; Hesketh, G; Hildreth, M D; Hirosky, R; Hobbs, J D; Hoeneisen, B; Hoeth, H; Hohlfeld, M; Hong, S J; Hooper, R; Houben, P; Hu, Y; Hubacek, Z; Hynek, V; Iashvili, I; Illingworth, R; Ito, A S; Jabeen, S; Jaffré, M; Jain, S; Jakobs, K; Jarvis, C; Jesik, R; Johns, K; Johnson, C; Johnson, M; Jonckheere, A; Jonsson, P; Juste, A; Kahn, S; Kajfasz, E; Kalinin, A M; Kalk, J M; Kalk, J R; Kappler, S; Karmanov, D; Kasper, J; Kasper, P; Katsanos, I; Kau, D; Kaur, R; Kaushik, V; Kehoe, R; Kermiche, S; Khalatyan, N; Khanov, A; Kharchilava, A I; Kharzheev, Yu M; Khatidze, D; Kim, H; Kim, T J; Kirby, M H; Klima, B; Kohli, J M; Konrath, J P; Kopal, M; Korablev, V M; Kotcher, J; Kothari, B; Koubarovsky, A; Kozelov, A V; Krop, D; Kryemadhi, A; Kumar, A; Kunori, S; Kupco, A; Kurca, T; Kvita, J; Käfer, D; Kühl, T; Lam, D; Lammers, S; Landsberg, G L; Lazoflores, J; Lebrun, P; Lee, W M; Leflat, A; Lehner, F; Lesne, V; Lewis, P; Li, J; Li, L; Li, Q Z; Lietti, S M; Lima, J G R; Lincoln, D; Linnemann, J; Lipaev, V V; Lipton, R; Liu, Z; Lobo, L; Lobodenko, A; Lokajícek, M; Lounis, A; Love, P; Lubatti, H J; Lynker, M; Lyon, A L; Lévêque, J; Cwiok, M; Maciel, A K A; Madaras, R J; Magass, C; Magerkurth, A; Makovec, N; Mal, P K; Malbouisson, H B; Malik, S; Malyshev, V L; Mao, H S; Maravin, Y; Martin, B; McCarthy, R; Melnitchouk, A; Mendes, A; Mendoza, L; Mercadante, P G; Merkin, M; Merritt, K W; Meyer, A; Meyer, J; Michaut, M; Miettinen, H; Millet, T; Mitrevski, J; Molina, J; Mommsen, R K; Mondal, N K; Monk, J; Moore, R W; Moulik, T; Muanza, G S; Mulders, M; Mulhearn, M; Mundal, O; Mundim, L; Mättig, P; Nagy, E; Naimuddin, M; Narain, M; Naumann, N A; Neal, H A; Negret, J P; Neustroev, P; Nilsen, H; Nomerotski, A; Novaes, S F; Nunnemann, T; Nöding, C; O'Dell, V; O'Neil, D C; Obrant, G; Ochando, C; Oguri, V; Oliveira, N; Onoprienko, D; Oshima, N; Osta, J; Otec, R; Oteroy-Garzon, G J; Owen, M; Padley, P; Pangilinan, M; Parashar, N; Park, S J; Park, S K; Parsons, J; Partridge, R; Parua, N; Patwa, A; Pawloski, G; Perea, P M; Peters, K; Peters, Y; Petroff, P; Petteni, M; Piegaia, R; Piper, J; Pleier, M A; Podesta-Lerma, P L M; Podstavkov, V M; Pogorelov, Y; Pol, M E; Pompos, A; Pope, B G; Popov, A V; Potter, C; Prado da Silva, W L; Prosper, H B; Protopopescu, S D; Qian, J; Quadt, A; Quinn, B; Rangel, M S; Rani, K J; Ranjan, K; Ratoff, P N; Renkel, P; Reucroft, S; Rijssenbeek, M; Ripp-Baudot, I; Rizatdinova, F K; Robinson, S; Rodrigues, R F; Royon, C; Rubinov, P; Ruchti, R; Wang, M H L; Sajot, G; Sanders, M P; Santoro, A F S; Savage, G; Sawyer, L; Scanlon, T; Schaile, A D; Schamberger, R D; Scheglov, Y; Schellman, H; Schieferdecker, P; Schmitt, C; Schwanenberger, C; Schwartzman, A; Schwienhorst, R; Sekaric, J; Sen-Gupta, S; Severini, H; Shabalina, E; Shamim, M; Shary, V; Shchukin, A A; Shivpuri, R K; Shpakov, D; Siccardi, V; Sidwell, R A; Simák, V; Sirotenko, V I; Skubic, P L; Slattery, P F; Smirnov, D; Smith, R P; Snow, G R; Snow, J; Snyder, S; Sonnenschein, L; Sopczak, A; Sosebee, M; Soustruznik, K; Souza, M; Spurlock, B; Stark, J; Steele, J; Stolin, V; Stoyanova, D A; Strandberg, J; Strandberg, S; Strang, M A; Strauss, M; Strom, D; Strovink, M; Ströhmer, R; Stutte, L; Sumowidagdo, S; Svoisky, P; Sznajder, A; Sánchez-Hernández, A; Söldner-Rembold, S; Talby, M; Tamburello, P; Tanasijczuk, A; Taylor, W; Telford, P; Temple, J; Tiller, B; Tissandier, F; Titov, M; Tokmenin, V V; Tomoto, M; Toole, T; Torchiani, I; Trefzger, T; Trincaz-Duvoid, S; Tsybychev, D; Tuchming, B; Tully, C; Tuts, P M; Unalan, R; Uvarov, L; Uvarov, S; Uzunyan, S; Vachon, B; Van Kooten, R; Van Leeuwen, W M; Van den Berg, P J; Varelas, N; Varnes, E W; Vartapetian, A H; Vasilyev, I A; Vaupel, M; Verdier, P; Vertogradov, L S; Verzocchi, M; Villeneuve-Séguier, F; Vint, P; Vlimant, J R; Von Törne, E; Voutilainen, M; Vreeswijk, M; Wahl, H D; Walder, J; Wang, L; Warchol, J; Watts, G; Wayne, M; Weber, G; Weber, M; Weerts, H; Wenger, A; Wermes, N; Wetstein, M; White, A; Wicke, D; Wilson, G W; Wimpenny, S J; Wobisch, M; Wood, D R; Wyatt, T R; Xie, Y; Yacoob, S; Yamada, R; Yan, M; Yasuda, T; Yatsunenko, Y A; Yip, K; Yoo, H D; Youn, S W; Yu, C; Yu, J; Yurkewicz, A; Zatserklyaniy, A; Zeitnitz, C; Zhang, D; Zhao, T; Zhou, B; Zhu, J; Zielinski, M; Zieminska, D; Zieminski, A; Zutshi, V; Zverev, E G; de Jong, P; van Eijk, B; Åsman, B

    2007-01-01

    We report a measurement of the branching fraction Br(Bs -> Ds(*) Ds(*)) using a data sample corresponding to 1.3 fb^{-1} of integrated luminosity collected by the D0 experiment in 2002-2006 during Run II of the Fermilab Tevatron Collider. One Ds(*) meson was partially reconstructed in the decay Ds -> phi mu nu, and the other Ds(*) meson was identified using the decay Ds -> phi pi where no attempt was made to distinguish Ds and Ds* states. The resulting measurement is Br(Bs -> Ds(*) Ds(*)) = 0.039 +0.019 -0.017 (stat) +0.016 -0.015 (syst). This was subsequently used to estimate the width difference Delta Gamma^{CP}_s in the Bs-Bsbar system: Delta Gamma^{CP}_s / Gamma_s = 0.079 +0.038 -0.035 (stat) +0.031 -0.030 (syst).

  12. Two new diterpenoids from Leonotis leonurus R. Br.

    Science.gov (United States)

    Narukawa, Yuji; Komori, Miyuki; Niimura, Akiko; Noguchi, Hitomi; Kiuchi, Fumiyuki

    2015-01-01

    Two new diterpenoids, 14α-hydroxy-9α,13α-epoxylabd-5(6)-en-7-on-16,15-olide (1) and 13ξ-hydroxylabd-5(6),8(9)-dien-7-on-16,15-olide (2) along with six known diterpenoids were isolated from the aerial parts of Leonotis leonurus R. Br. These structures were determined on the basis of spectroscopic analyses. Some of the isolated compounds showed weak to moderate estrogen sulfotransferase inhibitory activity.

  13. Highly Emissive Divalent-Ion-Doped Colloidal CsPb1–xMxBr3 Perovskite Nanocrystals through Cation Exchange

    Science.gov (United States)

    2017-01-01

    Colloidal CsPbX3 (X = Br, Cl, and I) perovskite nanocrystals (NCs) have emerged as promising phosphors and solar cell materials due to their remarkable optoelectronic properties. These properties can be tailored by not only controlling the size and shape of the NCs but also postsynthetic composition tuning through topotactic anion exchange. In contrast, property control by cation exchange is still underdeveloped for colloidal CsPbX3 NCs. Here, we present a method that allows partial cation exchange in colloidal CsPbBr3 NCs, whereby Pb2+ is exchanged for several isovalent cations, resulting in doped CsPb1–xMxBr3 NCs (M= Sn2+, Cd2+, and Zn2+; 0 50%), sharp absorption features, and narrow emission of the parent CsPbBr3 NCs. The blue-shift in the optical spectra is attributed to the lattice contraction that accompanies the Pb2+ for M2+ cation exchange and is observed to scale linearly with the lattice contraction. This work opens up new possibilities to engineer the properties of halide perovskite NCs, which to date are demonstrated to be the only known system where cation and anion exchange reactions can be sequentially combined while preserving the original NC shape, resulting in compositionally diverse perovskite NCs. PMID:28260380

  14. Optimized Control Rods of the BR2 Reactor

    Energy Technology Data Exchange (ETDEWEB)

    Kalcheva, Silva; Koonen, E.

    2007-09-15

    At the present time the BR-2 reactor uses control elements with cadmium as neutron absorbing part. The lower section of the control element is a beryllium assembly cooled by light water. Due to the burn up of the lower end of the cadmium section during the reactor operation, the presently used rods for reactivity control of the BR-2 reactor have to be replaced by new ones. Considered are various types Control Rods with full active part of the following materials: cadmium (Cd), hafnium (Hf), europium oxide (Eu2O3) and gadolinium (Gd2O3). Options to decrease the burn up of the control rod material in the hot spot, such as use of stainless steel in the lower active part of the Control Rod are discussed. Comparison with the characteristics of the presently used Control Rods types is performed. The changing of the characteristics of different types Control Rods and the perturbation effects on the reactor neutronics during the BR-2 fuel cycle are investigated. The burn up of the Control Rod absorbing material, total and differential control rods worth, macroscopic and effective microscopic absorption cross sections, fuel and reactivity evolution are evaluated during approximately 30 operating cycles.

  15. Bréal, un antinaturalisme d’inspiration humboldtienne

    Directory of Open Access Journals (Sweden)

    Babu Jean-Philippe

    2014-07-01

    Full Text Available Dans De la forme et de la fonction des mots, Bréal formulait, dès 1866, outre une critique générale du formalisme de la philologie comparative depuis Bopp, une thèse radicalement opposée à l’orientation naturaliste de l’évolutionnisme linguistique de Schleicher. Cette thèse, que nous prendrons le risque de définir comme thèse du primat de la fonction sur la forme linguistique, est au coeur de ce programme de linguistique générale pour lequel Bréal allait forger, quelques années plus tard, le mot de sémantique. Fortement marqué par la notion humboldtienne d’innere Sprachform, Bréal, contrairement à Saussure, n'abandonnera jamais le changement linguistique au hasard de l'histoire et maintiendra l'intelligence comme premier moteur des langues, quitte à poser la nécessité de repenser cette intelligence.

  16. ReBr(CO)5-Catalyzed Knoevenagel Condensation

    Institute of Scientific and Technical Information of China (English)

    ZUO Wei-xiong; HUA Rui-mao; SUN Hong-bin

    2004-01-01

    Knoevenagel condensations are especially important reactions for the synthesis of alkene compounds having electron-withdrawing groups such as COR,CN,COOR,NO2 etc. Recently,transition metal hydride ruthenium1, hydride and polyhydride rhenium2, and polyhydride iridium complexes have been found to be the efficient catalysts for Knoevenagle condensation. However the mentioned-above transition metal hydride complexes are not easily prepared. In addition, all of them are oxygen and H2O-sensitive, unstable compands. Therefor the catalytic reactions are required to be carried out under an inert atmosphere, and using the prepurified reagent.In the paper, We wish to report the development of Knoevenagel condensation catalyzed by ReBr(CO)5 under an air atmosphere in the absence of solvent.All the experiments were carried out under 1atm, without solvent.The resuIts of the representative Knoevenagel condensations are summarized in Table 1.The Knoevenagel reaction with diethyl malonate can be catalyzed by ReBr(CO)5, while the present Knoevenagel reactions catalyzed by transition metal have at least one cyano group in active methylene compouds.A propose mechanism for present catalytic coupling dehydration reactions is also illustrated in the paper.Briefly, this paper reports the ReBr(CO)5-catalyzed Knoevenagel reaction. The reaction is a new method for the Konevenagel condensation.

  17. Electrical conductivity studies on CuBr containing Al2O3 particles

    Science.gov (United States)

    Dubec, P. M.; Wagner, J. B., Jr.

    1984-01-01

    The conductivity of CuBr was studied and the role of a second phase, Al2O3, dispersed in CuBr was tested. CuBr melts at 493 C and exhibits three phases in the solid state. CuBr is a good ionic conductor with a transport number for copper ions of virtually unity with weighed proportions of the appropriate chemicals used. The CuBr materials were heated above melting point of CuBr, and the samples were sandwiched between copper electrodes. The ac conductivity, was determined at 1 kHz between 25 and 440 C depending on the sample. It was shown that at low temperatures, the conductivity for CuBr (Al2O3) increased by as much as 100, whereas in the beta phase the conductivity of CuBr containing Al2O3 decreased. The electrical conductivity studies are in agreement with earlier data.

  18. A re-evaluation of the ClO/Cl2O2 equilibrium constant based on stratospheric in-situ observations

    Directory of Open Access Journals (Sweden)

    M. von Hobe

    2005-01-01

    Full Text Available In-situ measurements of ClO and its dimer carried out during the SOLVE II/VINTERSOL-EUPLEX and ENVISAT Validation campaigns in the Arctic winter 2003 suggest that the thermal equilibrium between the dimer formation and dissociation is shifted significantly towards the monomer compared to the current JPL 2002 recommendation. Detailed analysis of observations made in thermal equilibrium allowed to re-evaluate the magnitude and temperature dependence of the equilibrium constant. A fit of the JPL format for equilibrium constants yields KEQ=3.61x10-27exp(8167/T, but to reconcile the observations made at low temperatures with the existing laboratory studies at room temperature, a modified equation, KEQ=5.47x10-25(T/300-2.29exp(6969/T, is required. This format can be rationalised by a strong temperature dependence of the reaction enthalpy possibly induced by Cl2O2 isomerism effects. At stratospheric temperatures, both equations are practically equivalent. Using the equilibrium constant reported here rather than the JPL 2002 recommendation in atmospheric models does not have a large impact on simulated ozone loss. Solely at large zenith angles after sunrise, a small decrease of the ozone loss rate due to the ClO dimer cycle and an increase due to the ClO-BrO cycle (attributed to the enhanced equilibrium ClO concentrations is observed, the net effect being a slightly stronger ozone loss rate.

  19. Ustioni da fuoco / Burn injuries / Les brûlures

    Directory of Open Access Journals (Sweden)

    Liliana Copertino

    2008-04-01

    Full Text Available Severe burn injuries require high specialistic treatment. Burn injuries are common in disasters and war scenarios, so war medicine has been fundamental to improve treatment protocols for burn patients..Burn injuries are classified according to the etiopathogenetic agent (physical, chemical or radiation, that determines different anatomoisthologic aspects.An estimation of the depth and extension are fundamental for defining the gravity of the burn. Critical burn patients have to be transported in specialistic Centers. There they are treated by multispecialistic teams from the resuscitation phase to the reconstructive surgery and specialist rehabilitation.. This process can continue for two years with the objective to return patients to a quiet normal life. Les brûlures sont des lésions traumatiques qui requièrent un traitement spécialisé. Lors de catastrophes et de guerres, les brûlures sont des lésions très fréquentes et la médecine de guerre a contribué à faire avancer la science de manière importante, dans le traitement de cette pathologie.Les brûlures sont classées en fonction de l'agent étiopathogénique (agents physiques, chimiques ou radiations dont le mécanisme d'action qui provoque la lésion cause des aspects anatomohistologiques caractéristiques.Pour définir la sévérité d'une brûlure, il est aussi fondamental d'éstimer l'extension de la surface corporelle et la profondeur de l'épiderme, et éventuellement du derme, atteints. Les patients gravement brûlés doivent être hospitalisés dans des Centres Spécialisés où des équipes multispécialistes les suivent de la phase initiale de la réanimation aux phases de chirurgie reconstructive et au processus de réhabilitation. Ces dernières phases peuvent se prolonger pendant les deux années suivant le traumatisme avant qu'une réintégration dans une vie sociale acceptable ne puisse être faite.

  20. MAPbI2.9-xBrxCl0.1 hybrid halide perovskites: Shedding light on the effect of chloride and bromide ions on structural and photoluminescence properties

    Science.gov (United States)

    Atourki, Lahoucine; Vega, Erika; Marí, Bernabé; Mollar, Miguel; Ait Ahsaine, Hassan; Bouabid, Khalid; Ihlal, Ahmed

    2016-12-01

    The optical and structural properties of CH3NH3PbI3 can be adjusted by introducing other extrinsic ions such as chloride and bromide. In this work, mixed bromide iodide lead perovskites with a 10% fraction of chloride were prepared from methylamine, lead nitrate and the corresponding hydro acid (X = I, Br, Cl). The effect of bromide and chloride incorporation on different properties of perovskite thin film was investigated. The Pawley fit method indicates the formation of the iodide halide MAPbI3 Pm-3 m cubic phase for x = 0 and the tetragonal P4/mmm phase for x ≥ 0.3. All deposited films showed a strong absorbance in the UV-vis range. The band gap values were estimated from absorbance measurements. It was found that the onset of the absorption edge for MAPbI2.9-xBrxCl0.1 thin film perovskites ranges between 1.60 and 1.80 eV. Moreover, it was found that both Cl and Br affect the PL emission of the mixed halide lead perovskite, the MAPbI2.9-xBrxCl0.1 films displayed intermediate values from 730 nm (MAPbI2.2Br0.7Cl0.1) to 770 nm (MAPbI2.6Br0.3Cl0.1).

  1. "Brücke dreht sich um!". A Deconstructionist Reading of Kafka's "Die Brücke"

    Directory of Open Access Journals (Sweden)

    Eva Hoffmann

    2014-12-01

    Full Text Available Franz Kafka's (1883-1924 "Die Brücke" is one of the less well-known texts by one of the most prolific authors of literary modernity. However, this short prose text embodies prevalent questions of literary modernity and philosophy as it reflects the crisis of language in regard of identity, communication, and literary production. Placed in the context of fin-de-siècle's discourse of language crisis, this article provides a dialogue between Kafka's "Die Brücke" and Hannah Arendt's (1906-1975 philosophy of thinking and speaking in The Life of the Mind. Contrary to Arendt's understanding of the metaphor as "a carrying over" between the mental activities of the solitude thinker and a reconciliation with the pluralistic world shared with others, this article argues for a deconstructionist reading of "Die Brücke" as a tool to reevaluate Arendt's notion of a shared human experience ensured through language and illustrates the advantages of poetic texts within philosophical discourses.

  2. File list: His.Brs.20.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available His.Brs.20.AllAg.SK-BR-3 hg19 Histone Breast SK-BR-3 SRX750665,SRX750660,SRX469107,...SRX469108 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/His.Brs.20.AllAg.SK-BR-3.bed ...

  3. File list: Oth.Brs.10.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available Oth.Brs.10.AllAg.SK-BR-3 hg19 TFs and others Breast SK-BR-3 SRX155755,SRX128102,SRX...155754 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/Oth.Brs.10.AllAg.SK-BR-3.bed ...

  4. File list: Oth.Brs.20.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available Oth.Brs.20.AllAg.SK-BR-3 hg19 TFs and others Breast SK-BR-3 SRX155755,SRX128102,SRX...155754 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/Oth.Brs.20.AllAg.SK-BR-3.bed ...

  5. File list: His.Brs.05.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

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  6. File list: Oth.Brs.50.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available Oth.Brs.50.AllAg.SK-BR-3 hg19 TFs and others Breast SK-BR-3 SRX128102,SRX155755,SRX...155754 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/Oth.Brs.50.AllAg.SK-BR-3.bed ...

  7. File list: Oth.Brs.05.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available Oth.Brs.05.AllAg.SK-BR-3 hg19 TFs and others Breast SK-BR-3 SRX155754,SRX155755,SRX...128102 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/Oth.Brs.05.AllAg.SK-BR-3.bed ...

  8. File list: His.Brs.10.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available His.Brs.10.AllAg.SK-BR-3 hg19 Histone Breast SK-BR-3 SRX750660,SRX750665,SRX469108,...SRX469107 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/His.Brs.10.AllAg.SK-BR-3.bed ...

  9. Kuidas mõõta brändi mõjukust! / Lauri Talve

    Index Scriptorium Estoniae

    Talve, Lauri

    2002-01-01

    Brändi väärtuse hindamise süsteem ning selle 4 fundamentaalset koostisosa; 9 võimalikku brändimustrit brändi hetkeolukorra hindamiseks. Artikli aluseks on peatükk autori ülikooli lõputööst. Skeemid

  10. Communication: Interaction of BrO radical with the surface of water

    Science.gov (United States)

    Zhu, Chongqin; Gao, Yurui; Zhong, Jie; Huang, Yingying; Francisco, Joseph S.; Zeng, Xiao Cheng

    2016-12-01

    Solvation of a BrO radical in a slab of water is investigated using adaptive buffered force quantum mechanics/molecular mechanics (QM/MM) dynamics simulations. The simulation results show that the BrO radical exhibits preference towards the water surface with respect to the interior region of the water slab, despite BrO's high affinity to water. Another important finding is the weakening of (BrO)Br⋯O(water) interaction at the water surface due to competitive interactions between (BrO)Br⋯O(water) and (water)H⋯O(water). As such, the BrO-water slab interaction is dominated by (BrO)O⋯H(water) interaction, contrary to that in the gas phase, suggesting that the reactive site for the BrO radical at the air/water surface is more likely the Br site. The conclusion from this study can offer deeper insight into the reactivity of the BrO radical at the air/water interface, with regard to atmospheric implications.

  11. First hydrothermal synthesis of Bi{sub 5}O{sub 7}Br and its photocatalytic properties for molecular oxygen activation and RhB degradation

    Energy Technology Data Exchange (ETDEWEB)

    Su, Yurong; Ding, Chenghua; Dang, Yuanlin [College of Chemistry and Pharmaceutical Engineering, Nanyang Normal University, Nanyang 473061 (China); Wang, Hui [CAS Key Laboratory of Nuclear Radiation and Nuclear Energy Techniques, and Multidisciplinary Initiative Center, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Ye, Liqun, E-mail: yeliquny@163.com [College of Chemistry and Pharmaceutical Engineering, Nanyang Normal University, Nanyang 473061 (China); Jin, Xiaoli [College of Chemistry and Pharmaceutical Engineering, Nanyang Normal University, Nanyang 473061 (China); Xie, Haiquan, E-mail: Xie-hq@163.com [College of Chemistry and Pharmaceutical Engineering, Nanyang Normal University, Nanyang 473061 (China); Liu, Chao [College of Chemistry and Pharmaceutical Engineering, Nanyang Normal University, Nanyang 473061 (China)

    2015-08-15

    Graphical abstract: Bi{sub 5}O{sub 7}Br was firstly synthesized by via hydromel method and showed good photocatalytic properties for molecular oxygen activation and RhB degradation. - Highlights: • Bi{sub 5}O{sub 7}Br, a new Bi{sub x}O{sub y}X{sub z} semiconductor photocatalyst was firstly synthesized by via hydromel method. • As-synthesized Bi{sub 5}O{sub 7}Br can effectively activate molecular oxygen under UV–vis light irradiation. • The appearance of Bi{sub 5}O{sub 7}Br photocatalysis enriched the Bi-O-X photocatalysts. - Abstract: Comparing with BiOX (X = Cl, Br, I), Bi{sub x}O{sub y}X{sub z} as the newest bismuth-based photocatalysts have more appropriate conduction band position. And so, they can be used to active molecular oxygen. In this paper, Bi{sub 5}O{sub 7}Br, a new Bi{sub x}O{sub y}X{sub z} semiconductor photocatalyst was firstly synthesized by via hydromel method. It was characterized by X-ray diffraction (XRD), UV–visible diffused reflectance spectra (DRS), scanning electron microscope (SEM), X-ray photoelectron spectroscopy (XPS), transmission electron microscope (TEM) and the corresponding selected-area electron diffraction (SAED) pattern. It can be found that the crystal structure and morphology are same with Bi{sub 5}O{sub 7}I. The size of a single rod is about 2 μm in width and 50 μm in length. As-synthesized Bi{sub 5}O{sub 7}Br can effectively activate molecular oxygen to generate superoxide radical (O{sub 2}{sup •} {sup −}) and hydroxyl radical (• OH) under UV–vis light irradiation. And it also showed high photocatalytic activity than BiOBr for the degradation of dyes. Thus, it can be seen, the appearance of Bi{sub 5}O{sub 7}Br photocatalysis enriched the bismuth-rich strategy of Bi-O-X photocatalysts.

  12. Synthesis, crystal and electronic structure, and optical property of the pentanary chalcohalide Ba3KSb4S9Cl

    Science.gov (United States)

    Zhao, Hua-Jun; Liu, Peng-Fei

    2015-12-01

    The pentanary chalcohalide Ba3KSb4S9Cl has been prepared from stoichiometric mixtures of KCl, Ba, Sb, and S in an evacuated silica tube, which is the first example of chalcohalides in the pentanary A/Ae/Sb/Q/X (A=alkali metal; Ae=alkaline-earth metal; Q=S, Se, Te; X=F, Cl, Br, I) system. This material crystallize in the Pnnm space group and its new structure type comprises one-dimensional (1D) [Sb3S7]5- chains running down the [001] direction separated by isolated dimeric Sb2S4 polyhedra, Ba2+, K+, and Cl-, respectively. The optical gap of 1.99 eV for Ba3KSb4S9Cl was deduced from the UV/vis reflectance spectroscopy and DFT study indicates a indirect band gap with an electronic transfer excitation of S 3p to Sb 5p orbital electrons.

  13. A re-evaluation of the ClO/Cl2O2 equilibrium constant based on stratospheric in-situ observations

    Directory of Open Access Journals (Sweden)

    F. Stroh

    2004-09-01

    Full Text Available In-situ measurements of ClO and its dimer carried out during the SOLVE II/VINTERSOL-EUPLEX and ENVISAT Validation campaigns in the Arctic winter 2003 suggest that the thermal equilibrium between the dimer formation and dissociation is shifted significantly towards the monomer compared to the current JPL 2002 recommendation. Detailed analysis of observations made in thermal equilibrium was used to re-evaluate the magnitude and temperature dependence of the equilibrium constant. A fit of the JPL format for equilibrium constants yields KEQ=4.06×10−23exp(6201/T, but to reconcile the observations made at low temperatures with the existing laboratory studies at room temperature, a modified equation, KEQ=2.31×10−13(T/300−34.9exp( −1118/T, is required. This format can be rationalised by a strong temperature dependence of the reaction enthalpy possibly induced by Cl2O2 isomerism effects. At stratospheric temperatures, both equations are practically equivalent. Using the equilibrium constant reported here rather than the JPL 2002 recommendation in atmospheric models does not have a large impact on simulated ozone loss. Solely at large zenith angles after sunrise, a small decrease of the ozone loss rate due to the ClO dimer cycle and an increase due to the ClO-BrO cycle (attributed to the enhanced equilibrium ClO concentrations is observed, the net effect being a slightly stronger ozone loss rate. The effects of Cl2O2 isomerism are not studied in detail, but the presence of isomers other than ClOOCl would be expected to lead to reduced ozone loss.

  14. Descripción clinico-radiológica y patológica de las lesiones palpables de mama, Clínica León XIII, Seguro Social, Medellín, enero 2001-abril 2002

    Directory of Open Access Journals (Sweden)

    Gloria Marín

    2001-04-01

    Full Text Available

    El médico, frente a un paciente con enfermedad mamaria, debe realizar una historia clínica completa en donde se tengan en cuenta los factores de riesgo, los antecedentes personales y familiares de lesión mamaria (menarca precoz, y menopausia tardía, entre otros; el examen físico debe hacerse detenidamente, teniendo en cuenta la inspección, localización, signos y síntomas. No se puede restar importancia<br />al estudio de las lesiones de mama, ya que con él se puede<br />descartar y prevenir una posible lesión maligna.<br />Para el estudio se tendrá en cuenta la «tríada diagnóstica» de las<br />lesiones mamarias: clínica, mamografía o ecografía y biopsia en las<br />lesiones palpables. Se desea observar la relación que existe entre la<br />clínica y las ayudas diagnósticas para el establecimiento de una determinada enfermedad (1.

     

  15. Improved Growth Methods for LaBr3 Scintillation Radiation Detectors

    Energy Technology Data Exchange (ETDEWEB)

    McGregor, Douglas S

    2011-05-01

    The objective is to develop advanced materials for deployment as high-resolution gamma ray detectors. Both LaBr3 and CeBr3 are advanced scintillation materials, and will be studied in this research. Prototype devices, in collaboration Sandia National Laboratories, will be demonstrated along with recommendations for mass production and deployment. It is anticipated that improved methods of crystal growth will yield larger single crystals of LaBr3 for deployable room-temperature operated gamma radiation spectrometers. The growth methods will be characterized. The LaBr3 and CeBr3 scintillation crystals will be characterized for light yield, spectral resolution, and for hardness.

  16. Thermodynamics limits the reactivity of BrHg radical with volatile organic compounds

    Science.gov (United States)

    Dibble, Theodore S.; Schwid, Abraham C.

    2016-08-01

    Mercury emissions to the atmosphere primarily consist of Hg(0), which tends not to enter ecosystems until it is oxidized. Atomic bromine initiates oxidation of Hg(0) via the BrHg intermediate, but the further reactions of BrHg are just beginning to be explored. Here we use quantum chemistry to determine that hydrogen abstraction from hydrocarbons by BrHg is so endothermic as to be irrelevant. Bonds between BrHg and carbon atoms are so weak that BrHg addition to carbon-carbon double bonds atoms will be somewhat ineffective in leading to further reactions.

  17. Historia Clínica

    OpenAIRE

    Micó, Lydia; Bretó, Patricia; Soriano, José Miguel

    2012-01-01

    Uso del video educativo y el podcasting como fortalecimiento en el aprendizaje de la Dietoterapia. La anámnesis e historia clínica es el primer acercamiento del profesional frente a sus pacientes. En este vídeo se explican los principales puntos que se deberían desarrollar para realizar el tratamiento dietoterapéutico como herramienta clave del diagnóstico nutricional.

  18. Band Gap Tuning of CH₃NH₃Pb(Br(1-x)Clx)₃ Hybrid Perovskite for Blue Electroluminescence.

    Science.gov (United States)

    Kumawat, Naresh K; Dey, Amrita; Kumar, Aravindh; Gopinathan, Sreelekha P; Narasimhan, K L; Kabra, Dinesh

    2015-06-24

    We report on the structural, morphological and optical properties of AB(Br(1-x)Cl(x))3 (where, A = CH3NH3(+), B = Pb(2+) and x = 0 to 1) perovskite semiconductor and their successful demonstration in green and blue emissive perovskite light emitting diodes at room temperature. The bandgap of perovskite thin film is tuned from 2.42 to 3.16 eV. The onset of optical absorption is dominated by excitonic effects. The coulomb field of the exciton influences the absorption at the band edge. Hence, it is necessary to explicitly account for the enhancement of the absorption through the Sommerfield factor. This enables us to correctly extract the exciton binding energy and the electronic bandgap. We also show that the lattice constant varies linearly with the fractional chlorine content satisfying Vegards law.

  19. Synthesis of cellulose dehydroabietate in ionic liquid [bmim]Br.

    Science.gov (United States)

    Xu, Xuetang; Duan, Wengui; Huang, Mei; Li, Guanghua

    2011-09-27

    A new type of cellulose derivative, cellulose dehydroabietate (CDA), was synthesized by the O-acylation reaction of cellulose with dehydroabietic acid chloride (DHAC) using ionic liquid 1-butyl-3-methylimidazolium bromide ([bmim]Br) as a solvent and 4-dimethyl-aminopyridine (DMAP) as a catalyst. The resulting CDA was characterized by means of FT-IR, X-ray diffraction (XRD), scanning electron microscopy (SEM), thermal gravimetric analysis (TGA), and elemental analysis. Also, some properties of CDA were determined. These results showed that CDA has better solubility, water-repellency, and resistance to acids and bases than raw cellulose, and these properties increase with the DS of CDA.

  20. Refurbishment of BR2 (Phases 4 and 5)

    Energy Technology Data Exchange (ETDEWEB)

    Gubel, P.; Dekeyser, J.; Van Der Auwera, J

    1998-07-01

    The BR2 is a materials testing reactor and is SCK-CEN's most important nuclear facility. After an extensive refurbishment to compensate for the ageing of the installation, the reactor was restarted in April 1997. In phase 4 of the refurbishment programme, various activities were performed to allow reactor start-up. In phase 5, remaining refurbishment works were carried out as well as the extra studies and upgradings required by the licensing authorities. Major achievements in 1997 are described and discussed.

  1. PHARMACOGNOSTIC AND PHYTOCHEMICAL STUDY OF CHLOROPHYTUM LAXUM R. BR.

    Directory of Open Access Journals (Sweden)

    Patil Vishal Narayan

    2011-06-01

    Full Text Available Chlorophytum laxum R. Br. belongs to family Liliaceae and is being used in the indigenous systems of medicine as a galactogogue and aphrodisiac. It is being sold in the market under the common name “safed musali”. The white tuberous roots of this plant are the medicinally useful parts. The tuberous roots of other species of Chlorophytum, Asparagus, Bombax and Orchids are also sometimes called safed musali leading to confusion. In order to ensure correct botanical standardization, the detailed pharmacognostic study on tuberous roots of Chlorophytum laxum has been carried out in this study.

  2. Brüssel enne Moskvat / Markus Meckel, Matthias Wissmann

    Index Scriptorium Estoniae

    Meckel, Markus

    2005-01-01

    Saksa liiduparlamendi sotsiaaldemokraatide fraktsiooni liikme Markus Meckeli ja Saksa liiduparlamendi Euroopa komisjoni esimehe Matthias Wissmanni avaldus, milles nad kutsuvad tunnistama Balti riikide ajalugu ja korraldama päev enne Moskvas toimuvat Teise maailmasõja lõppu tähistavat üritust Brüsselis sõja lõpu 60. aastapäeva mälestusürituse. Artikkel ilmus samaaegselt ajalehtedes International Herald Tribune, Die Welt, Die Presse, Le Figaro, Gazeta Wyborcza, Lietuvas rytas, Diena

  3. A Discharge-Excited SrBr2 Vapour Laser

    Institute of Scientific and Technical Information of China (English)

    潘佰良; 姚志欣; 陈钢

    2002-01-01

    A new-style discharge tube for a metal vapour laser has been designed and built. SrBr2 was successfullyused to replace the metal strontium as a working medium. Multi-line laser oscillations from resonance tometastable transition of strontium atoms (6.45um), ions (1.03um/1.O9um) and from strontium ion recombi-nation (416.2nm/430.5nm) have been obtained through longitudinal pulsed discharge. The problem of an in-compatibility reaction between metallic strontium and the discharge tube in the strontium vapour laser has beensolved. Some proposals are presented for further developments of strontium halide lasers.

  4. Effect of Different Content of MgBr2 on the Electrochemical Performance of AZ31 Mg Alloy as Negative Electrode%不同浓度的MgBr2对AZ31负极材料电化学性能的影响

    Institute of Scientific and Technical Information of China (English)

    刘渝萍; 陈昌国; 张丁非; 倪桃; 陈浩; 蔡崇飞

    2012-01-01

    镁合金材料作电池阳极的研究是目前镁合金应用的重要方向之一.采用开路电位、线性扫描、恒电流放电、交流阻抗等电化学方法,系统研究了不同浓度MgBr2对镁合金AZ31在1mol/L Mg(ClO4)2溶液中的电化学性能影响,希望为寻找合适的镁干电池电解液提供基础.镁合金AZ31的开路电位并不随溴化镁浓度的增大而一直负向变化,当MgBr2的浓度为0.05mol/L时,镁合金AZ31的开路电位达到最负值.加入低浓度的MgBr2时,镁合金AZ31阳极材料明显被活化,极化作用减弱,腐蚀阻抗较大,电压滞后时间缩短,有利于镁合金阳极材料在化学电源中的应用.%The influence of different content of MgBr2 on the electrochemical performance of AZ31 Mg alloy in 1mol/L Mg(ClO4)2 solution was studied by OCP,LSV,CP and EIS, providing the basis on seeking the appropriate electrolyte for magnesium dry cell. The OCP value did not always shift in negative direction with the increasing of the MgBr2 concentration. Adding 0. 05mol/L MgBr2 , the open circuit potential of magnesium alloy AZ31 reached the ne gative peak. The addition of the smaller concentration of MgBr2 could activate the anode material, decrease the polari zation, increase the corrosion impedance and shorten the transient minimum voltage, favourable to the application of magnesium alloy in battery.

  5. Structure and function of collectin liver 1 (CL-L1) and collectin 11 (CL-11, CL-K1)

    DEFF Research Database (Denmark)

    Selman, Lana; Hansen, Soren

    2012-01-01

    . Their genomic organization and protein structure reveal many similarities. However, CL-11 is a serum protein, whereas CL-L1 appears to be restricted to the cytosol of cells such as hepatocytes. Specificity analyses of the CRDs reveal some differences in their preferences for saccharides: CL-11 binds most avidly...

  6. Ubiquitous production of branched glycerol dialkyl glycerol tetraethers (brGDGTs) in global marine environments: a new source indicator for brGDGTs

    Science.gov (United States)

    Xiao, Wenjie; Wang, Yinghui; Zhou, Shangzhe; Hu, Limin; Yang, Huan; Xu, Yunping

    2016-10-01

    Presumed source specificity of branched glycerol dialkyl glycerol tetraethers (brGDGTs) from bacteria thriving in soil/peat and isoprenoid GDGTs (iGDGTs) from aquatic organisms led to the development of several biomarker proxies for biogeochemical cycle and paleoenvironmental reconstructions. However, recent studies reveal that brGDGTs are also produced in aquatic environments besides soils and peat. Here we examined three cores from the Bohai Sea, and found distinct difference in brGDGT compositions varying with the distance from the Yellow River mouth. We thus propose an abundance ratio of hexamethylated to pentamethylated brGDGT (IIIa / IIa) to evaluate brGDGT sources. The compilation of globally distributed 1354 marine sediments and 589 soils shows that the IIIa / IIa ratio is generally soils and 0.59-0.92 and > 0.92 in marine sediments with and without significant terrestrial inputs, respectively. Such disparity confirms the existence of two sources for brGDGTs, a terrestrial origin with lower IIIa / IIa and a marine origin with higher IIIa / IIa, which is likely attributed to a generally higher pH and the production of brGDGTs in cold deep water in marine waters. The application of the IIIa / IIa ratio to the East Siberian Arctic Shelf proves it to be a sensitive source indicator for brGDGTs, which is helpful for accurate estimation of organic carbon source and paleoclimates in marine settings.

  7. Measurement of the Ratio BR(B- --> D*0 K-)/BR(B- --> D*0 pi-) and of the CP Asymmetry of B- --> D*0(CP+) K- Decays

    CERN Document Server

    Aubert, B; Boutigny, D; Couderc, F; Gaillard, J M; Hicheur, A; Karyotakis, Yu; Lees, J P; Tisserand, V; Zghiche, A; Palano, A; Pompili, A; Chen, J C; Qi, N D; Rong, G; Wang, P; Zhu, Y S; Eigen, G; Ofte, I; Stugu, B; Abrams, G S; Borgland, A W; Breon, A B; Brown, D N; Button-Shafer, J; Cahn, R N; Charles, E; Day, C T; Gill, M S; Gritsan, A V; Groysman, Y; Jacobsen, R G; Kadel, R W; Kadyk, J; Kerth, L T; Kolomensky, Yu G; Kukartsev, G; Lynch, G; Mir, L M; Oddone, P J; Orimoto, T J; Pripstein, M; Roe, N A; Ronan, Michael T; Shelkov, V G; Wenzel, W A; Barrett, M; Ford, K E; Harrison, T J; Hart, A J; Hawkes, C M; Morgan, S E; Watson, A T; Fritsch, M; Goetzen, K; Held, T; Koch, H; Lewandowski, B; Pelizaeus, M; Steinke, M; Boyd, J T; Chevalier, N; Cottingham, W N; Kelly, M P; Latham, T E; Wilson, F F; Çuhadar-Dönszelmann, T; Hearty, C; Knecht, N S; Mattison, T S; McKenna, J A; Thiessen, D; Khan, A; Kyberd, P; Teodorescu, L; Blinov, A E; Blinov, V E; Druzhinin, V P; Golubev, V B; Ivanchenko, V N; Kravchenko, E A; Onuchin, A P; Serednyakov, S I; Skovpen, Yu I; Solodov, E P; Yushkov, A N; Best, D; Bruinsma, M; Chao, M; Eschrich, I; Kirkby, D; Lankford, A J; Mandelkern, M A; Mommsen, R K; Röthel, W; Stoker, D P; Buchanan, C; Hartfiel, B L; Foulkes, S D; Gary, J W; Shen, B C; Wang, K; Del Re, D; Hadavand, H K; Hill, E J; MacFarlane, D B; Paar, H P; Rahatlou, S; Sharma, V; Berryhill, J W; Campagnari, C; Dahmes, B; Levy, S L; Long, O; Lu, A; Mazur, M A; Richman, J D; Verkerke, W; Beck, T W; Eisner, A M; Heusch, C A; Lockman, W S; Nesom, G; Schalk, T; Schmitz, R E; Schumm, B A; Seiden, A; Spradlin, P; Williams, D C; Wilson, M G; Albert, J; Chen, E; Dubois-Felsmann, G P; Dvoretskii, A; Hitlin, D G; Narsky, I; Piatenko, T; Porter, F C; Ryd, A; Samuel, A; Yang, S; Jayatilleke, S M; Mancinelli, G; Meadows, B T; Sokoloff, M D; Abe, T; Blanc, F; Bloom, P; Chen, S; Ford, W T; Nauenberg, U; Olivas, A; Rankin, P; Smith, J G; Zhang, J; Zhang, L; Chen, A; Harton, J L; Soffer, A; Toki, W H; Wilson, R J; Zeng, Q L; Altenburg, D; Brandt, T; Brose, J; Dickopp, M; Feltresi, E; Hauke, A; Lacker, H M; Müller-Pfefferkorn, R; Nogowski, R; Otto, S; Petzold, A; Schubert, J; Schubert, Klaus R; Schwierz, R; Spaan, B; Sundermann, J E; Bernard, D; Bonneaud, G R; Brochard, F; Grenier, P; Schrenk, S; Thiebaux, C; Vasileiadis, G; Verderi, M; Bard, D J; Clark, P J; Lavin, D; Muheim, F; Playfer, S; Xie, Y; Andreotti, M; Azzolini, V; Bettoni, D; Bozzi, C; Calabrese, R; Cibinetto, G; Luppi, E; Negrini, M; Piemontese, L; Sarti, A; Treadwell, E; Baldini-Ferroli, R; Calcaterra, A; De Sangro, R; Finocchiaro, G; Patteri, P; Piccolo, M; Zallo, A; Buzzo, A; Capra, R; Contri, R; Crosetti, G; Lo Vetere, M; Macri, M; Monge, M R; Passaggio, S; Patrignani, C; Robutti, E; Santroni, A; Tosi, S; Bailey, S; Brandenburg, G; Morii, M; Won, E; Dubitzky, R S; Langenegger, U; Bhimji, W; Bowerman, D A; Dauncey, P D; Egede, U; Gaillard, J R; Morton, G W; Nash, J A; Nikolich, M B; Taylor, G P; Charles, M J; Grenier, G J; Mallik, U; Cochran, J; Crawley, H B; Lamsa, J; Meyer, W T; Prell, S; Rosenberg, E I; Yi, J; Davier, M; Grosdidier, G; Höcker, A; Laplace, S; Le Diberder, F R; Lepeltier, V; Lutz, A M; Petersen, T C; Plaszczynski, S; Schune, M H; Tantot, L; Wormser, G; Cheng, C H; Lange, D J; Simani, M C; Wright, D M; Bevan, A J; Chavez, C A; Coleman, J P; Forster, I J; Fry, J R; Gabathuler, Erwin; Gamet, R; Parry, R J; Payne, D J; Sloane, R J; Touramanis, C; Back, J J; Harrison, P F; Mohanty, G B; Cowan, G; Flack, R L; Flächer, H U; Green, M G; Jackson, P S; McMahon, T R; Ricciardi, S; Salvatore, F; Winter, M A; Brown, D; Davis, C L; Allison, J; Barlow, N R; Barlow, R J; Hodgkinson, M C; Lafferty, G D; Lyon, A J; Williams, J C; Farbin, A; Hulsbergen, W D; Jawahery, A; Kovalskyi, D; Lae, C K; Lillard, V; Roberts, D A; Blaylock, G; Dallapiccola, C; Flood, K T; Hertzbach, S S; Kofler, R; Koptchev, V B; Moore, T B; Saremi, S; Stängle, H; Willocq, S; Cowan, R; Sciolla, G; Taylor, F; Yamamoto, R K; Mangeol, D J J; Patel, P M; Robertson, S H; Lazzaro, A; Palombo, F; Bauer, J M; Cremaldi, L M; Eschenburg, V; Godang, R; Kroeger, R; Reidy, J; Sanders, D A; Summers, D J; Zhao, H W; Brunet, S; Côté, D; Taras, P; Nicholson, H; Fabozzi, F; Lista, L; Monorchio, D; Paolucci, P; Piccolo, D; Sciacca, C; Baak, M; Bulten, H; Raven, G; Snoek, H L; Wilden, L; Jessop, C P; LoSecco, J M; Gabriel, T A; Allmendinger, T; Brau, B; Gan, K K; Honscheid, K; Hufnagel, D; Kagan, H; Kass, R; Pulliam, T; Rahimi, A M; Ter-Antonian, R; Wong, Q K; Brau, J E; Frey, R; Igonkina, O; Potter, C T; Sinev, N B; Strom, D; Torrence, E; Colecchia, F; Dorigo, A; Galeazzi, F; Margoni, M; Morandin, M; Posocco, M; Rotondo, M; Simonetto, F; Stroili, R; Tiozzo, G; Voci, C; Benayoun, M; Briand, H; Chauveau, J; David, P; La Vaissière, C de; Del Buono, L; Hamon, O; John, M J J; Leruste, P; Malcles, J; Ocariz, J; Pivk, M; Roos, L; T'Jampens, S; Therin, G; Manfredi, P F; Re, V; Behera, P K; Gladney, L; Guo, Q H; Panetta, J; Anulli, F; Biasini, M; Peruzzi, I M; Pioppi, M; Angelini, C; Batignani, G; Bettarini, S; Bondioli, M; Bucci, F; Calderini, G; Carpinelli, M; Forti, F; Giorgi, M A; Lusiani, A; Marchiori, G; Martínez-Vidal, F; Neri, N; Paoloni, E; Rama, M; Rizzo, G; Sandrelli, F; Walsh, J; Haire, M; Judd, D; Paick, K; Wagoner, D E; Danielson, N; Elmer, P; Lau, Y P; Lü, C; Miftakov, V; Olsen, J; Smith, A J S; Telnov, A V; Bellini, F; Cavoto, G; Faccini, R; Ferrarotto, F; Ferroni, F; Gaspero, M; Li Gioi, L; Mazzoni, M A; Morganti, S; Pierini, M; Piredda, G; Safai-Tehrani, F; Voena, C; Christ, S; Wagner, G; Waldi, R; Adye, T; De Groot, N; Franek, B J; Geddes, N I; Gopal, G P; Olaiya, E O; Aleksan, Roy; Emery, S; Gaidot, A; Ganzhur, S F; Giraud, P F; Hamel de Monchenault, G; Kozanecki, Witold; Langer, M; Legendre, M; London, G W; Mayer, B; Schott, G; Vasseur, G; Yéche, C; Zito, M; Purohit, M V; Weidemann, A W; Wilson, J R; Yumiceva, F X; Aston, D; Bartoldus, R; Berger, N; Boyarski, A M; Buchmüller, O L; Claus, R; Convery, M R; Cristinziani, M; De Nardo, Gallieno; Dong, D; Dorfan, J; Dujmic, D; Dunwoodie, W M; Elsen, E E; Fan, S; Field, R C; Glanzman, T; Gowdy, S J; Hadig, T; Halyo, V; Hast, C; Hrynóva, T; Innes, W R; Kelsey, M H; Kim, P; Kocian, M L; Leith, D W G S; Libby, J; Luitz, S; Lüth, V; Lynch, H L; Marsiske, H; Messner, R; Müller, D R; O'Grady, C P; Ozcan, V E; Perazzo, A; Perl, M; Petrak, S; Ratcliff, B N; Roodman, A; Salnikov, A A; Schindler, R H; Schwiening, J; Simi, G; Snyder, A; Soha, A; Stelzer, J; Su, D; Sullivan, M K; Vavra, J; Wagner, S R; Weaver, M; Weinstein, A J R; Wisniewski, W J; Wittgen, M; Wright, D H; Yarritu, A K; Young, C C; Burchat, Patricia R; Edwards, A J; Meyer, T I; Petersen, B A; Roat, C; Ahmed, S; Alam, M S; Ernst, J A; Saeed, M A; Saleem, M; Wappler, F R; Bugg, W; Krishnamurthy, M; Spanier, S M; Eckmann, R; Kim, H; Ritchie, J L; Satpathy, A; Schwitters, R F; Izen, J M; Kitayama, I; Lou, X C; Ye, S; Bianchi, F; Bóna, M; Gallo, F; Gamba, D; Borean, C; Bosisio, L; Cartaro, C; Cossutti, F; Della Ricca, G; Dittongo, S; Grancagnolo, S; Lanceri, L; Poropat, P; Vuagnin, G; Panvini, R S; Banerjee, Sw; Brown, C M; Fortin, D; Jackson, P D; Kowalewski, R V; Roney, J M; Sobie, R J; Band, H R; Dasu, S; Datta, M; Eichenbaum, A M; Graham, M; Hollar, J J; Johnson, J R; Kutter, P E; Li, H; Liu, R; Mihályi, A; Mohapatra, A K; Pan, Y; Prepost, R; Rubin, A E; Sekula, S J; Tan, P; Von Wimmersperg-Töller, J H; Wu, J; Wu, S L; Yu, Z; Greene, M G; Neal, H

    2004-01-01

    We study the decays B- --> D*0 pi- and B- --> D*0 K-, where the D*0 decays into D0 pi0, with the D0 reconstructed in the CP-even (CP+) eigenstates K- K+ and pi- pi+ and in the (non-CP) channels K- pi+, K- pi+ pi+ pi-, and K- pi+ pi0. Using a sample of about 123 million BBbar pairs, we measure the ratios of decay rates R*(non-CP)=BR(B- --> D*0(non-CP) K-)/BR(B- --> D*0(non-CP) pi-) = 0.0813+-0.0040(stat)+0.0042-0.0031}(syst), and provide the first measurements of R*(CP+)= BR(B- --> D*0(CP+) K-)/BR(B- --> D*0(CP+) pi-) = 0.086+-0.021(stat)+-0. 007(syst), and of the CP asymmetry A*(CP+) = (BR(B- --> D*0(CP+) K-) - BR(B+ --> D*0(CP+) K+))/(BR(B- --> D*0(CP+) K-) + BR(B+ --> D*0(CP+) K+)) = -0.10+-0.23(stat)+0.03-0.04(syst).

  8. Enfisema Intersticial Unilateral — Resolução através da intubação brônquica selectiva e posicionamento

    OpenAIRE

    de Miguel, Cristina; Ferreira, Manuela; Araújo, Filomena; Ferreira, Paula; Vilarinho, António

    2014-01-01

    O enfisema intersticial pulmonar é uma complicação grave que surge em recém-nascidos ventilados, ocorrendo com maiorfrequência no prematuro. Geralmente afecta ambos os campos pulmonares e mais raramente pode ser localizado.Os autores apresentam um caso clínico de um recém-nascido de termo com diagnóstico de enfisema intersticial unilateral àesquerda, na sequência de quadro de hipertensão pulmonar, que evoluiu favoravelmente após intubação selectiva do brônquio direitoe posicionamento....

  9. New results for the formation of a muoniated radical in the Mu + Br2 system: a van der Waals complex or evidence for vibrational bonding in Br-Mu-Br?

    Science.gov (United States)

    Fleming, Donald G; Cottrell, Stephen P; McKenzie, Iain; Macrae, Roderick M

    2012-08-21

    New evidence is presented for the observation of a muoniated radical in the Mu + Br(2) system, from μSR longitudinal field (LF) repolarisation studies in the gas phase, at Br(2) concentrations of 0.1 bar in a Br(2)/N(2) mixture at 300 K and at 10 bar total pressure. The LF repolarisation curve, up to a field of 4.5 kG, reveals two paramagnetic components, one for the Mu atom, formed promptly during the slowing-down process of the positive muon, with a known Mu hyperfine coupling constant (hfcc) of 4463 MHz, and one for a muoniated radical formed by fast Mu addition. From model fits to the Br(2)/N(2) data, the radical component is found to have an unusually high muon hfcc, assessed to be ∼3300 MHz with an overall error due to systematics expected to exceed 10%. This high muon hfcc is taken as evidence for the observation of either the Br-Mu-Br radical, and hence of vibrational bonding in this H[combining low line]-L[combining low line]-H[combining low line] system, or of a MuBr(2) van der Waals complex formed in the entrance channel. Preliminary ab initio electronic structure calculations suggest the latter is more likely but fully rigorous calculations of the effect of dynamics on the hfcc for either system have yet to be carried out.

  10. 76 FR 477 - Airworthiness Directives; Bombardier, Inc. Model CL-600-2A12 (CL-601) and CL-600-2B16 (CL-601-3A...

    Science.gov (United States)

    2011-01-05

    ...: Ice and Rain Protection and Pneumatic, respectively. Reason (e) The mandatory continuing airworthiness... applicable Time Limits/ Maintenance Checks manual, whichever occurs first. CL-600-2B16 (CL-604 Variants)...

  11. Combustion instability investigations on the BR710 jet engine

    Energy Technology Data Exchange (ETDEWEB)

    Konrad, W.; Brehm, N.; Kameier, F. [BMW Rolls-Royce AeroEngines, Dahlewitz (Germany); Freeman, C. [Rolls-Royce PLC, Derby (United Kingdom). Advanced Propulsion Systems; Day, I.J. [Cambridge Univ. (United Kingdom). Whittle Lab.

    1998-01-01

    During the development of the BR710 jet engine, audible combustor instabilities (termed rumble) occurred. Amplitudes measured with test cell microphones were up to 130 dB at around 100 Hz. Disturbances of this amplitude are clearly undesirable, even if only present during start-up, and a research program was initiated to eliminate the problem. Presented here is the methodical and structured approach used to identify, understand, and remove the instability. Some reference is made to theory, which was used for guidance, but the focus of the work is on the research done to find the cause of the problem and to correct it. The investigation followed two separate, but parallel, paths--one looking in detail at individual components of the engine to identify possible involvement in the instability and the other looking at the pressure signals from various parts of a complete engine to help pinpoint the source of the disturbance. The main cause of the BR710 combustor rumble was found to be a self-excited aerodynamic instability arising from the design of the fuel injector head. In the end, minor modifications lead to spray pattern changes, which greatly reduced the combustor noise. As a result of this work, new recommendation are made for reducing the risk of combustion instabilities in jet engines.

  12. Evidence for shape coexistence in sup 7 sup 7 Br

    CERN Document Server

    Ray, I; Bhattacharya, S; Goswami, A; Muralithar, S; Singh, R P; Bhowmik, R K

    2001-01-01

    The nucleus sup 7 sup 7 Br has been studied in the reaction sup 6 sup 5 Cu( sup 1 sup 6 O, 2p2n) at E=75 MeV. Lifetimes have been measured for several states using the Doppler-shift attenuation technique. The B(E2) values for the inband transitions, deduced from the lifetime results, reflect strong collectivity for both the positive-parity yrast band (band 1) and the ground-state negative-parity band (band 2). States with spin above 17/2 sup + in band 1 are found to have a large average quadrupole deformation of beta sub 2 =0.35. The experimental results for band 2 suggest that the 25/2 sup - and 29/2 sup - states are somewhat more strongly deformed than the lower-spin states. A comparison of the experimental results with particle-rotor-model calculations provides evidence for shape coexistence in sup 7 sup 7 Br, favouring a prolate shape for the g sub 9 sub / sub 2 yrast band and an oblate shape for the lowest negative-parity band.

  13. Observation of the intermediate states in the (Xe-Cl 2)*→ XeCl* (B,C) + Cl reaction

    Science.gov (United States)

    Boivineau, M.; Le Calvé, J.; Castex, M. C.; Jouvet, C.

    1986-10-01

    The Xe-Cl 2 van der Waals complex formed in a supersonic expansion is excited in a two-photon process. The XeCl(B,C) reaction spectra (excitation of the complex and detection of the XeCl (B→X) and (C→A) fluorescence) are obtained in the region 290-310 nm. In addition to a diffuse band also obtained in the C action spectrum, the B action spectrum presents a vibronic structure similar to the Xe-Cl (B←X) absorption band. Xe-Cl 2 ( 1Π u) resonantly enhanced two-photon process with two chromophores is proposed to account for the results.

  14. Structural evidence for the order of preference of inorganic substrates in mammalian heme peroxidases: crystal structure of the complex of lactoperoxidase with four inorganic substrates, SCN-, I-, Br– and Cl-

    Science.gov (United States)

    Singh, Amit K; Pandey, Nisha; Sinha, Mau; Kaur, Punit; Sharma, Sujata; Singh, Tej P

    2011-01-01

    Lactoperoxidase (LPO) is a member of the family of mammalian heme peroxidases. It catalyzes the oxidation of halides and pseudohalides in presence of hydrogen peroxide. LPO has been co-crystallized with inorganic substrates, SCN-, I-, Br- and Cl-. The structure determination of the complex of LPO with above four substrates showed that all of them occupied distinct positions in the substrate binding site on the distal heme side. The bound substrate ions were separated from each other by one or more water molecules. The heme iron is coordinated to His-351 Nϵ2 on the proximal side while it is coordinated to conserved water molecule W-1 on the distal heme side. W-1 is hydrogen bonded to Br- ion which is followed by Cl- ion with a hydrogen bonded water molecule W-5′ between them. Next to Cl- ion is a hydrogen bonded water molecule W-7′ which in turn is hydrogen bonded to W-8′ and N atom of SCN-. W-80 is hydrogen bonded to W-9′ which is hydrogen bonded to I-. SCN- ion also interacts directly with Asn-230 and through water molecules with Ser-235 and Phe-254. Therefore, according to the locations of four substrate anions, the order of preference for binding to lactoperoxidase is observed as Br- > Cl- > SCN- > I-. The positions of anions are further defined in terms of subsites where Br- is located in subsite 1, Cl- in subsite 2, SCN- in subsite 3 and I- in subsite 4. PMID:22187667

  15. A thermodynamic description of the KBr–EuBr{sub 2} system

    Energy Technology Data Exchange (ETDEWEB)

    Gong, Weiping, E-mail: gwp@hzu.edu.cn [Laboratory of Electronic Functional Materials, Huizhou University, Huizhou 516001, Guangdong (China); Gaune-Escard, Marcelle [Ecole Polytechnique, Mecanique Energetique, Technopole De Chateau-Gombert, 5 Rue Enrico Fermi, 13453 Marseille Cedex 13 (France)

    2014-01-25

    Highlights: • CALPHAD method was used to derive thermodynamic parameters of the system. • Heat capacities of K{sub 2}EuBr{sub 4} and KEu{sub 2}Br{sub 5} were fitted to literature data. • Phase diagram of KBr–EuBr{sub 2} was calculated. • More investigations were necessary to check the stability of the compounds. -- Abstract: Critical thermodynamic description on KBr–EuBr{sub 2} system was carried out by CALPHAD method. The thermodynamic parameters of the pure KBr and EuBr{sub 2} compounds were taken from the SGTE recommended database and the authors’ previous assessment, respectively. A two-sublattice ionic solution model for the liquid, denoted as (K{sup +}){sub P}:(Br{sup −}, EuBr{sub 4}{sup -2}, EuBr{sub 2}){sub Q}, was employed to represent phase diagram and enthalpy of mixing data. To reach a self-consistent thermodynamic description for the constituent phases in the system, the experimental heat capacity data of the intermediate compounds K{sub 2}EuBr{sub 4} and KEu{sub 2}Br{sub 5} were evaluated.

  16. Total Absorption Gamma-Ray Spectroscopy of 87Br, 88Br and 94Rb Beta-Delayed Neutron Emitters

    CERN Document Server

    Valencia, E; Algora, A; Agramunt, J; Rubio, B; Rice, S; Gelletly, W; Regan, P; Zakari-Issoufou, A -A; Fallot, M; Porta, A; Rissanen, J; Eronen, T; Aysto, J; Batist, L; Bowry, M; Bui, V M; Caballero-Folch, R; Cano-Ott, D; Elomaa, V -V; Estevez, E; Farrelly, G F; Garcia, A R; Gomez-Hornillos, B; Gorlychev, V; Hakala, J; Jordan, M D; Jokinen, A; Kolhinen, V S; Kondev, F G; Martinez, T; Mendoza, E; Moore, I; Penttila, H; Podolyak, Zs; Reponen, M; Sonnenschein, V; Sonzogni, A A

    2016-01-01

    We investigate the decay of 87Br, 88Br and 94Rb using total absorption gamma-ray spectroscopy. These important fission products are beta-delayed neutron emitters. Our data show considerable gamma-intensity, so far unobserved in high-resolution gamma-ray spectroscopy, from states at high excitation energy. We also find significant differences with the beta intensity that can be deduced from existing measurements of the beta spectrum. We evaluate the impact of the present data on reactor decay heat using summation calculations. Although the effect is relatively small it helps to reduce the discrepancy between calculations and integral measurements of the photon component for 235U fission at cooling times in the range 1 to 100 s. We also use summation calculations to evaluate the impact of present data on reactor antineutrino spectra. We find a significant effect at antineutrino energies in the range of 5 to 9 MeV. In addition, we observe an unexpected strong probability for gamma emission from neutron unbound s...

  17. NaCl Potentiates Human Fibrocyte Differentiation

    OpenAIRE

    Nehemiah Cox; Darrell Pilling; Gomer, Richard H.

    2012-01-01

    Excessive NaCl intake is associated with a variety of fibrosing diseases such as renal and cardiac fibrosis. This association has been attributed to increased blood pressure as the result of high NaCl intake. However, studies in patients with high NaCl intake and fibrosis reveal a connection between NaCl intake and fibrosis that is independent of blood pressure. We find that increasing the extracellular concentration of NaCl to levels that may occur in human blood after high-salt intake can p...

  18. un clúster empresarial

    Directory of Open Access Journals (Sweden)

    Laura Marcela López Posada

    2006-01-01

    Full Text Available Los clústeres empresariales se han constituido en mecanismos para impulsar la competitividad de sectores en regiones y tradicionalmente han sido analizados desde la perspectiva económica (por su aporte en variables macroeconómicas, pero para su consolidación todo conglomerado empresarial requiere la comprensión de relaciones sociales, culturales y políticas. Resulta difícil estudiar estas relaciones desde teorías organizacionales tradicionales como la estructuralista o la contingencial, y se debe recurrir a otras perspectivas como el neoinstitucionalismo sociológico, enfoque que es utilizado en la presente investigación. La investigación fundamento del artículo se hizo en un sector considerado dinámico para el eje cafetero como es el de herramientas, la cual fue abordada desde un enfoque cualitativo mediante la aplicación de dos guías de entrevista semiestructurada (se aplicaron a treinta empresas de la cadena productiva y a nueve entidades de apoyo, diario de campo y análisis de fuentes documentales. Se concluye que en el clúster predominan el individualismo, la descon- fianza y la ausencia de elementos identitarios, simultáneamente con fuertes lazos comerciales y prácticas de gestión que se han institucionalizado por procesos isomórficos.

  19. Inhibition effects of PMA/SbBr3 complex inhibitor on copper and copper-nickel alloy in LiBr solutions

    Institute of Scientific and Technical Information of China (English)

    HU Xian-qi; LIANG Cheng-hao; HUANG Nai-bao

    2005-01-01

    The effects of PMA/SbBr3 inhibitor on copper and copper-nickel alloy in 55%LiBr solution were investigated by chemical immersion and electrochemical measurements. The results indicate that in boiling 55% LiBr solution containing PMA/SbBr3 inhibitor, corrosion rates of copper and copper-nickel alloy are 67.48 μm/a and 38. 14μm/a, respectively. Since both anodic and cathodic electrochemical reactions can be inhibited, PMA/SbBr3 belongs to complex inhibitor. PMA has the effect of inhibiting hydrogen evolution and [PMo12 O40]3- , the anion of PMA,has a strong oxidizing effect. Sb3+ also shows an oxidizing effect. It may exist in LiBr solutions stably with PMA.Because of the synergistic effect of PMA and Sb3+ , a protective film, comprising CuO, Cu2O and Sb, formed on copper and copper-nickel alloy surface may prevent Br- from diffusing to the surface of metals. As a result, the anticorrosion performance of copper and copper-nickel alloy may be improved.

  20. Pan-Balti bränding - müüt või tegelikkus? / Joel Volkov

    Index Scriptorium Estoniae

    Volkov, Joel, 1972-

    2006-01-01

    Brändil pole kodumaad, on keel ja päritolumaa. Lokaalsed brändid valivad suhtlemiseks kohalikega nende kodukeele, globaalsed brändid harilikult inglise keele. Üks suuremaid ja tugevamaid lokaalsest süsteemist kasvanud Pan-Balti brände on Hansapank. Lisa: Sulev Vedler. Hansast võib saada Swedbank

  1. LiYbCl4(THF4

    Directory of Open Access Journals (Sweden)

    Lukas Richtera

    2011-06-01

    Full Text Available The title compound, di-μ-chlorido-dichlorido-1κ2Cl-tetrakis(tetrahydrofuran-1κ2O,2κ2O-lithiumytterbium(III, [LiYbCl4(C4H8O4], was prepared by the reaction of YbCl3(THF3 with LiCl in THF (THF is tetrahydrofuran. The central motif of the structure is a Yb(μ-Cl2Li ring. The Yb atom is hexacoordinated to four Cl atoms and two THF molecules oriented in a trans fashion. The Li atom has a tetrahedral environment and is coordinated to two Cl atoms and two THF molecules. No intermolecular interactions other than van der Waals forces were observed. Two of the THF molecules are disordered over two positions.

  2. Multi-Agent-System till brädspel

    OpenAIRE

    Wahlström, Marco; Karlsson, Jonas

    2012-01-01

    För att ta reda på hur väl en Multi-Agent-Systems-bot kan stå sig mot andra, icke-MAS-bottar, så har vi implementerat en bot till brädspelet Arimaa. Botten är implementerad i C++ och den kan spela mot andra bottar, eller människor, genom Arimaas officiella hemsida. Syftet har varit att skapa en fullfjädrad bot som både klarar av att spela korrekt, och att spela bra. För att ta reda på om MAS är en bra designfilosofi för Arimaa så har vi utmanat ett antal av de bottar som andra människor skapa...

  3. Numerical modeling of incline plate LiBr absorber

    Science.gov (United States)

    Karami, Shahram; Farhanieh, Bijan

    2011-03-01

    Among major components of LiBr-H2O absorption chillers is the absorber, which has a direct effect on the chillier size and whose characteristics have significant effects on the overall efficiency of absorption machines. In this article, heat and mass transfer process in absorption of refrigerant vapor into a lithium bromide solution of water-cooled incline plate absorber in the Reynolds number range of 5 absorption. An analysis for linear distribution of wall temperature condition carries out to investigate the reliability of the present numerical method through comparing with previous investigation. The effect of plate angle on heat and mass transfer parameters is investigated and the results show that absorption mass flux and heat and mass transfer coefficient increase as the angle of the plate increase. The main parameters of absorber design, namely Nusselt and Sherwood numbers, are correlated as a function of Reynolds Number and the plate angle.

  4. Polyvinylpolypyrrolidone Supported Brønsted Acidic Catalyst for Esterification

    Directory of Open Access Journals (Sweden)

    Song Wang

    2016-01-01

    Full Text Available A polyvinylpolypyrrolidone (PVPP supported Brønsted acidic catalyst ([PVPP-BS]HSO4 was prepared by coupling SO3H-functionalized polyvinylpolypyrrolidone with H2SO4 in this work. After the characterization through FT-IR, FESEM, TG, BET, and elemental analysis, it was found that 1,4-butane sultone (BS and sulfuric acid reacted with PVPP and were immobilized on PVPP surface. The prepared [PVPP-BS]HSO4 catalyst shows high catalytic activity for a series of esterification reactions and could be separated from the reacted mixture easily. Moreover, this catalyst could be recycled and reused for six times without significant loss of catalytic performance.

  5. Estimering af brændstofforbrug vha. GPS Data

    DEFF Research Database (Denmark)

    Andersen, Ove; Lahrmann, Harry; Torp, Kristian

    2010-01-01

    Det er simpelt og billigt at opsamle GPS målinger fra køretøjer. Når større mængder GPS data indsamles fra et passende antal køretøjer kan dataen bruges til at beregne f.eks. køretider. Det er ligeledes muligt ud fra GPS data at estimere miljøindikatorer så som, hvor aggressivt kører bilister og er...... der nogle vejstrækninger, der har en højere (negativ) miljø påvirkning end andre? I denne artikel præsenterer et forsøg, hvor GPS data anvendes til at estimere brændstofforbruget ved en enkelt tur og for vejnettet generelt. Dette gøres ved at opbygge en database med GPS data. Ud fra disse data gives...

  6. Alocação de linhagens de milho derivadas das populações BR-105 e BR-106 em grupos heteróticos Allocation of maize lines from BR-105 and BR-106 populations to heterotic groups

    Directory of Open Access Journals (Sweden)

    Rogério de Melo Costa Pinto

    2001-09-01

    Full Text Available Os grupos heteróticos são importantes no melhoramento de milho, pois permitem o uso mais eficiente do germoplasma. Assim, o objetivo deste trabalho foi alocar linhagens de milho em grupos heteróticos a partir de estimativas da capacidade específica de combinação. Oito linhagens S3 da população BR-105 e dez da BR-106, foram cruzadas ao nível interpopulacional seguindo um sistema dialélico. Oitenta híbridos simples foram obtidos e avaliados em látices em três ambientes. Foram avaliados os caracteres produção de grãos (PG, altura da planta (AP e altura da espiga (AE. As estimativas das capacidades geral (CGC e específica (CEC de combinação foram obtidas segundo o método 4, modelo I de Griffing. A partir das estimativas de CEC, as linhagens foram alocadas aos respectivos grupos heteróticos utilizando-se o método UPGMA (média aritmética não ponderada para a construção do dendrograma e a dispersão gráfica pelo método das coordenadas principais. Para PG, as linhagens foram alocadas em quatro grupos heteróticos, sendo dois grupos em cada população. Para AP e AE, o uso das estimativas de CEC não foi eficiente para alocar as linhagens em grupos heteróticos. As análises de agrupamento e de coordenadas principais foram eficientes na alocação das linhagens em grupos heteróticos para PG. Então, como a produção de grãos é a principal característica para o melhoramento de milho, com a alocação das linhagens em quatro grupos heteróticos, os cruzamentos serão direcionados e o processo de melhoramento se tornará mais eficiente, evitando a obtenção e a avaliação de cruzamentos (híbridos desnecessários.The heterotic groups are important in maize breeding programs because they allow the most efficient use of the germoplasm. The objective of this research was to allocate maize lines to heterotic groups from estimates of specific combining ability (SCA. Eight and ten S3 lines derived from populations BR-105 and BR

  7. Influence of NaCl-CaCl2 on Decomposing REPO4 with CaO

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The influence of NaCl-CaCl2 on thermal decomposition of REPO4 (RE: Ce, La, Nd, Th) with CaO was studied.The heat decomposing process of REPO4 was tested with TG-DTA experiments.The results showed that the decomposition temperature of REPO4 with CaO was reduced because of adding NaCl-CaCl2 mixture (NaCl:CaCl2=1:1).The influence of the addition of NaCl-CaCl2, roasting temperature and roasting time on decomposition ratio of REPO4 with CaO was studied.The results showed that the decomposition ratio of REPO4with CaO was 79% when the addition percentage of NaCl-CaCl2 was 10%, the roasting temperature was 750℃, and the roasting time was 1 h.

  8. Expanding the Chemistry of Actinide Metallocene Bromides. Synthesis, Properties and Molecular Structures of the Tetravalent and Trivalent Uranium Bromide Complexes: (C5Me4R2UBr2, (C5Me4R2U(O-2,6-iPr2C6H3(Br, and [K(THF][(C5Me4R2UBr2] (R = Me, Et

    Directory of Open Access Journals (Sweden)

    Alejandro G. Lichtscheidl

    2016-01-01

    Full Text Available The organometallic uranium species (C5Me4R2UBr2 (R = Me, Et were obtained by treating their chloride analogues (C5Me4R2UCl2 (R = Me, Et with Me3SiBr. Treatment of (C5Me4R2UCl2 and (C5Me4R2UBr2 (R = Me, Et with K(O-2,6-iPr2C6H3 afforded the halide aryloxide mixed-ligand complexes (C5Me4R2U(O-2,6-iPr2C6H3(X (R = Me, Et; X = Cl, Br. Complexes (C5Me4R2U(O-2,6-iPr2C6H3(Br (R = Me, Et can also be synthesized by treating (C5Me4R2U(O-2,6-iPr2C6H3(Cl (R = Me, Et with Me3SiBr, respectively. Reduction of (C5Me4R2UCl2 and (C5Me4R2UBr2 (R = Me, Et with KC8 led to isolation of uranium(III “ate” species [K(THF][(C5Me52UX2] (X = Cl, Br and [K(THF0.5][(C5Me4Et2UX2] (X = Cl, Br, which can be converted to the neutral complexes (C5Me4R2U[N(SiMe32] (R = Me, Et. Analyses by nuclear magnetic resonance spectroscopy, X-ray crystallography, and elemental analysis are also presented.

  9. Measurements of $BR(b \\to \\tau^{-}\\overline{\

    CERN Document Server

    Barate, R.; Ghez, Philippe; Goy, C.; Lees, J.P.; Merle, E.; Minard, M.N.; Perrodo, P.; Pietrzyk, B.; Bravo, S.; Casado, M.P.; Chmeissani, M.; Crespo, J.M.; Fernandez, E.; Fernandez-Bosman, M.; Garrido, L.; Grauges, E.; Martinez, M.; Merino, G.; Miquel, R.; Mir, L.M.; Pacheco, A.; Pascual, A.; Ruiz, H.; Colaleo, A.; Creanza, D.; de Palma, M.; Iaselli, G.; Maggi, G.; Maggi, M.; Nuzzo, S.; Ranieri, A.; Raso, G.; Ruggieri, F.; Selvaggi, G.; Silvestris, L.; Tempesta, P.; Tricomi, A.; Zito, G.; Huang, X.; Lin, J.; Ouyang, Q.; Wang, T.; Xie, Y.; Xu, R.; Xue, S.; Zhang, J.; Zhang, L.; Zhao, W.; Abbaneo, D.; Boix, G.; Buchmuller, O.; Cattaneo, M.; Cerutti, F.; Dissertori, G.; Drevermann, H.; Forty, R.W.; Frank, M.; Greening, T.C.; Hansen, J.B.; Harvey, John; Janot, P.; Jost, B.; Lehraus, I.; Mato, P.; Minten, A.; Moutoussi, A.; Ranjard, F.; Rolandi, Gigi; Schlatter, D.; Schmitt, M.; Schneider, O.; Spagnolo, P.; Tejessy, W.; Teubert, F.; Tournefier, E.; Wright, A.E.; Ajaltouni, Z.; Badaud, F.; Chazelle, G.; Deschamps, O.; Falvard, A.; Gay, P.; Guicheney, C.; Henrard, P.; Jousset, J.; Michel, B.; Monteil, S.; Montret, J.C.; Pallin, D.; Perret, P.; Podlyski, F.; Hansen, J.D.; Hansen, J.R.; Hansen, P.H.; Nilsson, B.S.; Waananen, A.; Daskalakis, G.; Kyriakis, A.; Markou, C.; Simopoulou, E.; Vayaki, A.; Blondel, A.; Bonneaud, G.; Brient, J.C.; Rouge, A.; Rumpf, M.; Swynghedauw, M.; Verderi, M.; Videau, H.; Focardi, E.; Parrini, G.; Zachariadou, K.; Antonelli, A.; Antonelli, M.; Bencivenni, G.; Bologna, G.; Bossi, F.; Campana, P.; Capon, G.; Chiarella, V.; Laurelli, P.; Mannocchi, G.; Murtas, F.; Murtas, G.P.; Passalacqua, L.; Pepe-Altarelli, M.; Halley, A.W.; Lynch, J.G.; Negus, P.; O'Shea, V.; Raine, C.; Teixeira-Dias, P.; Thompson, A.S.; Cavanaugh, R.; Dhamotharan, S.; Geweniger, C.; Hanke, P.; Hansper, G.; Hepp, V.; Kluge, E.E.; Putzer, A.; Sommer, J.; Tittel, K.; Werner, S.; Wunsch, M.; Beuselinck, R.; Binnie, D.M.; Cameron, W.; Dornan, P.J.; Girone, M.; Marinelli, N.; Sedgbeer, J.K.; Thompson, J.C.; Thomson, Evelyn J.; Ghete, V.M.; Girtler, P.; Kneringer, E.; Kuhn, D.; Rudolph, G.; Bowdery, C.K.; Buck, P.G.; Finch, A.J.; Foster, F.; Hughes, G.; Jones, R.W.L.; Robertson, N.A.; Giehl, I.; Jakobs, K.; Kleinknecht, K.; Quast, G.; Renk, B.; Rohne, E.; Sander, H.G.; Wachsmuth, H.; Zeitnitz, C.; Bonissent, A.; Carr, J.; Coyle, P.; Leroy, O.; Payre, P.; Rousseau, D.; Talby, M.; Aleppo, M.; Ragusa, F.; Dietl, H.; Ganis, G.; Heister, A.; Huttmann, K.; Lutjens, G.; Mannert, C.; Manner, W.; Moser, H.G.; Schael, S.; Settles, R.; Stenzel, H.; Wiedenmann, W.; Wolf, G.; Azzurri, P.; Boucrot, J.; Callot, O.; Chen, S.; Cordier, A.; Davier, M.; Duflot, L.; Grivaz, J.F.; Heusse, P.; Jacholkowska, A.; Le Diberder, F.; Lefrancois, J.; Lutz, A.M.; Schune, M.H.; Veillet, J.J.; Videau, I.; Yuan, C.; Zerwas, D.; Bagliesi, Giuseppe; Boccali, T.; Calderini, G.; Ciulli, V.; Foa, L.; Giassi, A.; Ligabue, F.; Messineo, A.; Palla, F.; Sanguinetti, G.; Sciaba, A.; Sguazzoni, G.; Tenchini, R.; Venturi, A.; Verdini, P.G.; Blair, G.A.; Cowan, G.; Green, M.G.; Medcalf, T.; Strong, J.A.; von Wimmersperg-Toeller, J.H.; Clifft, R.W.; Edgecock, T.R.; Norton, P.R.; Tomalin, I.R.; Bloch-Devaux, Brigitte; Colas, P.; Emery, S.; Kozanecki, W.; Lancon, E.; Lemaire, M.C.; Locci, E.; Perez, P.; Rander, J.; Renardy, J.F.; Roussarie, A.; Schuller, J.P.; Schwindling, J.; Trabelsi, A.; Vallage, B.; Black, S.N.; Dann, J.H.; Johnson, R.P.; Kim, H.Y.; Konstantinidis, N.; Litke, A.M.; McNeil, M.A.; Taylor, G.; Booth, C.N.; Cartwright, S.; Combley, F.; Lehto, M.; Thompson, L.F.; Affholderbach, K.; Boehrer, Armin; Brandt, S.; Grupen, C.; Misiejuk, A.; Prange, G.; Sieler, U.; Giannini, G.; Gobbo, B.; Rothberg, J.; Wasserbaech, S.; Armstrong, S.R.; Cranmer, K.; Elmer, P.; Ferguson, D.P.S.; Gao, Y.; Gonzalez, S.; Hayes, O.J.; Hu, H.; Jin, S.; Kile, J.; McNamara, P.A., III; Nielsen, J.; Orejudos, W.; Pan, Y.B.; Saadi, Y.; Scott, I.J.; Walsh, J.; Wu, Sau Lan; Wu, X.; Zobernig, G.

    2001-01-01

    Inclusive branching ratios involving b to tau transitions are measured in approximately four million hadronic Z decays collected by the ALEPH detector at LEP. The fully-inclusive branching ratio b -> tau nu X and the semi-inclusive branching ratio b -> tau nu D*+/- X are measured to be (2.43 +/- 0.20 +/- 0.25)% and (0.88 +/- 0.31 +/- 0.28)%, in agreement with the standard model predictions. Upper limits on the branching fractions b -> tau nu and b -> s nu nubar are set to 8.3 10**-4 and 6.4 10**-4 at the 90\\%~C.L. These results allow a 90\\% C.L. lower limit of 0.40 (GeV/c**2)**-1 to be set on the tan(beta)/mH+/- ratio, in the framework of type-II two-Higgs-doublet models.

  10. Thermodynamic Optimization of DyCl3 -NaCl System

    Institute of Scientific and Technical Information of China (English)

    叶信宇; 孙益民; 张静; 谈君君

    2005-01-01

    In this paper, the phase diagram of the DyCl3 -NaCl system is optimized and calculated with CALPHAD ( calculation of phase diagram ) technology. A set of thermodynamic functions of compounds Na3 DyCl6, NaDyCl4, and NaDY2 Cl7 have been optimized and calculated based on an interactive computer-assisted analysis. The optimized thermodynamic parameters, calculated phase diagram and experimental phase diagram are thermodynamically serf-consistent.

  11. Research on immune effect of two gene vaccines containing brZPC' and brLDHC4' when in combined inoculation

    Institute of Scientific and Technical Information of China (English)

    Xu Li; Peng Jing-pian

    2012-01-01

    ZPC and LDHC4 play a key role in the process of recognition between sperm and egg or sperm movement,respectively.In this study,partial cDNA sequences of ZPC and LDH-C4 of Microtus branditi (brZPC' and brLDHC4',respectively) were cloned by RT PCR,and directly inserted into pCR3.1 vector to construct two gene vaccines (pCR3.1-brZPC' and pCR3.1-brLDHC4').pCR3.1-brZPC' and pCR3.1-brLDHC4' could express corresponding proteins in transiently transfected CHO cells.The adult female BALB/c mice were inoculated with the recombinant vaccine alone on in combination.The immunized mouse can produce specific antibody that recognizes the corresponding recombinant protein expressed by BL21 in vitro.Moreover,antibodies produced by combinedly immunized mouse were specific and direct,with no inhibitory effect between two vaccines observed when in combined inoculation.The test of cytokines indicated that the expression of IFNγ in pCR3.1-brZPC'-and combinedly inoculated mouse increased obviously and the expression of IL2 in pCR3.1-brLDHC4 '-and combinedly inoculated mouse increased obviously,while the expression of IL4 in pCR3.1-brZPC',pCR3.1-brLDHC4'and combinedly inoculated group increased obviously.It was suggested that the combined inoculation with pCR3.1-brZPC' and pCR3.1-brLDHC4 ' could induce both humoral immune response and CTL response.In some sense,the combined inoculation may achieve a better contraceptive effect.The results also showed that,when used alone or in combination,these two recombinant vaccines did not do much harm to the follicular development of immunized mouse.So the combined inoculation with these two recombinant vaccines could be a better way to immunocontraception.This study may provide a theoretical basis for the following tests on antifertility in vivo.

  12. File list: ALL.Brs.10.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available ALL.Brs.10.AllAg.SK-BR-3 hg19 All antigens Breast SK-BR-3 SRX155755,SRX750670,SRX75...0675,SRX750660,SRX750665,SRX155756,SRX128102,SRX155754,SRX469109,SRX469108,SRX469107 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/ALL.Brs.10.AllAg.SK-BR-3.bed ...

  13. File list: ALL.Brs.50.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available ALL.Brs.50.AllAg.SK-BR-3 hg19 All antigens Breast SK-BR-3 SRX750670,SRX750665,SRX12...8102,SRX750660,SRX750675,SRX469109,SRX469107,SRX469108,SRX155755,SRX155756,SRX155754 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/ALL.Brs.50.AllAg.SK-BR-3.bed ...

  14. File list: ALL.Brs.20.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available ALL.Brs.20.AllAg.SK-BR-3 hg19 All antigens Breast SK-BR-3 SRX750670,SRX750665,SRX75...0675,SRX155755,SRX155756,SRX128102,SRX750660,SRX155754,SRX469109,SRX469107,SRX469108 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/ALL.Brs.20.AllAg.SK-BR-3.bed ...

  15. File list: ALL.Brs.05.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available ALL.Brs.05.AllAg.SK-BR-3 hg19 All antigens Breast SK-BR-3 SRX155754,SRX155755,SRX75...0670,SRX750660,SRX750675,SRX750665,SRX155756,SRX128102,SRX469109,SRX469108,SRX469107 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/ALL.Brs.05.AllAg.SK-BR-3.bed ...

  16. Phase diagram and enhanced electrical transport in KBr-NaBr mixed crystals

    Energy Technology Data Exchange (ETDEWEB)

    Manoravi, P. (Dept. of Physics, Indian Inst. of Tech., Kanpur (India)); Shahi, K. (Dept. of Physics, Indian Inst. of Tech., Kanpur (India) Material Science Program, Indian Inst. of Tech., Kanpur (India))

    1991-03-01

    Phase diagram and ionic conductivity of KBr-NaBr mixed crystals system have been studied over the entire composition and stable temperature range. A maximum conductivity enhancement by a factor of 25 with respect to pure KBr, and 8 with respect to pure NaBr, is obtained for the K{sub 0.5}Na{sub 0.5}Br solid solution at 500deg C. The conductivity values are found to follow the melting (solidus) temperature in a correlated manner. The minimum in the solidus curve of the phase diagram is observed between 43 and 72 mole% NaBr at 615deg C. (orig.).

  17. Stratospheric BrO abundance measured by a balloon-borne submillimeterwave radiometer

    Directory of Open Access Journals (Sweden)

    R. A. Stachnik

    2012-11-01

    Full Text Available Measurements of mixing ratio profiles of stratospheric bromine monoxide (BrO were made using observations of BrO otational line emission at 650.179 GHz by a balloon-borne SIS (superconductor-insulator-superconductor submillimeterwave heterodyne receiver. The balloon was launched from Ft. Sumner, New Mexico (34°N on 22 September 2011. Peak mid-day BrO abundance varied from 16 ± 2 ppt at 34 km to 6 ± 4 ppt at 16 km. Corresponding estimates of total inorganic bromine (Bry, derived from BrO vmr (volume mixing ratio using a photochemical box model, were 21 ± 3 ppt and 11 ± 5 ppt, respectively. Inferred Bry abundance exceeds that attributable solely to decomposition of long-lived methyl bromide and other halons, and is consistent with a contribution from bromine-containing very short lived substances, BryVSLS, of 4 ppt to 8 ppt. These results for BrO and Bry were compared with, and found to be in good agreement with, those of other recent balloon-borne and satellite instruments.

  18. [Oxidation of mercury by CuBr2 decomposition under controlled-release membrane catalysis condition].

    Science.gov (United States)

    Hu, Lin-Gang; Qu, Zan; Yan, Nai-Qiang; Guo, Yong-Fu; Xie, Jiang-Kun; Jia, Jin-Ping

    2014-02-01

    CuBr2 in the multi-porous ceramic membrane can release Br2 at high temperature, which was employed as the oxidant for Hg0 oxidation. Hg0 oxidation efficiency was studied by a membrane catalysis device. Meanwhile, a reaction and in situ monitoring device was designed to avoid the impact of Br2 on the downstream pipe. The result showed that the MnO(x)/alpha-Al2O3 catalysis membrane had a considerable "controlled-release" effect on Br2 produced by CuBr2 decomposition. The adsorption and reaction of Hg0 and Br2 on the surface of catalysis membrane obeyed the Langmuir-Hinshelwood mechanism. The removal efficiency of Hg0 increased with the rising of Br2 concentration. However, when Br2 reached a certain concentration, the removal efficiency was limited by adsorption rate and reaction rate of Hg0 and Br2 on the catalysis membrane. From 473 K to 573 K, the variation of Hg0 oxidation efficiency was relatively stable. SO2 in flue gas inhibited the oxidation of Hg0 while NO displayed no obvious effect.

  19. NaCl potentiates human fibrocyte differentiation.

    Science.gov (United States)

    Cox, Nehemiah; Pilling, Darrell; Gomer, Richard H

    2012-01-01

    Excessive NaCl intake is associated with a variety of fibrosing diseases such as renal and cardiac fibrosis. This association has been attributed to increased blood pressure as the result of high NaCl intake. However, studies in patients with high NaCl intake and fibrosis reveal a connection between NaCl intake and fibrosis that is independent of blood pressure. We find that increasing the extracellular concentration of NaCl to levels that may occur in human blood after high-salt intake can potentiate, in serum-free culture conditions, the differentiation of freshly-isolated human monocytes into fibroblast-like cells called fibrocytes. NaCl affects the monocytes directly during their adhesion. Potassium chloride and sodium nitrate also potentiate fibrocyte differentiation. The plasma protein Serum Amyloid P (SAP) inhibits fibrocyte differentiation. High levels of extracellular NaCl change the SAP Hill coefficient from 1.7 to 0.8, and cause a four-fold increase in the concentration of SAP needed to inhibit fibrocyte differentiation by 95%. Together, our data suggest that NaCl potentiates fibrocyte differentiation. NaCl-increased fibrocyte differentiation may thus contribute to NaCl-increased renal and cardiac fibrosis.

  20. NaCl potentiates human fibrocyte differentiation.

    Directory of Open Access Journals (Sweden)

    Nehemiah Cox

    Full Text Available Excessive NaCl intake is associated with a variety of fibrosing diseases such as renal and cardiac fibrosis. This association has been attributed to increased blood pressure as the result of high NaCl intake. However, studies in patients with high NaCl intake and fibrosis reveal a connection between NaCl intake and fibrosis that is independent of blood pressure. We find that increasing the extracellular concentration of NaCl to levels that may occur in human blood after high-salt intake can potentiate, in serum-free culture conditions, the differentiation of freshly-isolated human monocytes into fibroblast-like cells called fibrocytes. NaCl affects the monocytes directly during their adhesion. Potassium chloride and sodium nitrate also potentiate fibrocyte differentiation. The plasma protein Serum Amyloid P (SAP inhibits fibrocyte differentiation. High levels of extracellular NaCl change the SAP Hill coefficient from 1.7 to 0.8, and cause a four-fold increase in the concentration of SAP needed to inhibit fibrocyte differentiation by 95%. Together, our data suggest that NaCl potentiates fibrocyte differentiation. NaCl-increased fibrocyte differentiation may thus contribute to NaCl-increased renal and cardiac fibrosis.

  1. Ultraviolet Spectroscopy of the Massive LMC Multiple Systems Sk-6718 (Br+.1667em5 and HD+.1667em36402 (Br+.1667em31

    Directory of Open Access Journals (Sweden)

    G. Koenigsberger

    2003-01-01

    Full Text Available Reportamos los resultados de observaciones en el UV de dos sistemas binarios cercanos, ubicados en la Nube Mayor de Magallanes, Br 5 y Br 31. Detectamos variabilidad espectral en Br 31 producida por eclipses atmosféricos, así como variaciones en la velocidad radial de algunas de sus líneas, con el periodo de 3.033 días. El espectro UV de este sistema es consistente con la presencia de 3 estrellas calientes en el sistema. En contraste, no podemos confirmar la presencia de más de 2 estrellas calientes en el sistema Br 5, y la debilidad de Si IV 1400 contradice la presencia de una supergigante O-tardía o B-temprana. Detectamos variaciones de velocidad radial consistentes con el movimiento orbital de la componente O3 If*.

  2. Br NQR relaxation and successive phase transitions of CH{sub 3}NH{sub 3}HgBr{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Niki, H., E-mail: niki@sci.u-ryukyu.ac.jp; Higa, K.; Okada, Y.; Oshiro, M.; Yogi, M. [University of the Ryukyus, Department of Physics, Faculty of Science (Japan); Terao, H. [Tokushima University, Department of Chemistry, Faculty of Integrated Arts and Sciences (Japan)

    2010-06-15

    The measurement of {sup 81}Br NQR in CH{sub 3}NH{sub 3}HgBr{sub 3} has been carried out in the temperature range between 80 and 300 K using a pulse NQR method. The temperature dependence of {sup 81}Br NQR frequencies in CH{sub 3}NH{sub 3}HgBr{sub 3} has revealed that it undergoes three characteristic successive phase transitions at T = 123, 184 and 239 K. The phase transition temperature at T = 239 K is the second-order type, whereas those at T = 184 and 123 K are the first-order nature of the phase transitions. Each phase transition seems to be closely related to the motions of methyl ammonium cation as a partial or whole. The enhancement of 1/T{sub 1} at T = 239 K indicates the onset of the molecular motion of the cation as a whole with increasing temperatures.

  3. Heterogeneous computing with OpenCL

    CERN Document Server

    2013-01-01

    Heterogeneous Computing with OpenCL teaches OpenCL and parallel programming for complex systems that may include a variety of device architectures: multi-core CPUs, GPUs, and fully-integrated Accelerated Processing Units (APUs) such as AMD Fusion technology. Designed to work on multiple platforms and with wide industry support, OpenCL will help you more effectively program for a heterogeneous future. Written by leaders in the parallel computing and OpenCL communities, this book will give you hands-on OpenCL experience to address a range of fundamental parallel algorithms. The authors explore memory spaces, optimization techniques, graphics interoperability, extensions, and debugging and profiling. Intended to support a parallel programming course, Heterogeneous Computing with OpenCL includes detailed examples throughout, plus additional online exercises and other supporting materials.

  4. Nutrient/serum starvation derived TRIP-Br3 down-regulation accelerates apoptosis by destabilizing XIAP

    Science.gov (United States)

    Lee, Soonduck; Jeong, Dongjun; Yang, Young; Kim, Keun-Il; Lim, Jong-Seok; Cheon, Chung-Il; Kim, Changjin; Kang, Young-Sook; Lee, Myeong-Sok

    2015-01-01

    TRIP-Br3 and TRIP-Br1 have shown to have important biological functions. However, the function of TRIP-Br3 in tumorigenesis is not well characterized compared to oncogenic TRIP-Br1. Here, we investigated the function of TRIP-Br3 in tumorigenesis by comparing with that of TRIP-Br1. Under nutrient/serum starvation, TRIP-Br3 expression was down-regulated slightly in cancer cells and significantly in normal cells. Unexpectedly, TRIP-Br1 expression was greatly up-regulated in cancer cells but not in normal cells. Moreover, TRIP-Br3 activated autophagy while TRIP-Br1 inactivated it under serum starvation. In spite of different expression and roles of TRIP-Br3 and TRIP-Br1, both of them alleviate cell death by directly binding to and stabilizing XIAP, a potent apoptosis inhibitor, through blocking its ubiquitination. Taken together, we propose that TRIP-Br3 primarily activates the autophagy and suppresses apoptosis in nutrient sufficient condition. However, the prolonged extreme stressful condition of nutrient starvation causes a dramatic decrease of TRIP-Br3, which in turn induces apoptosis by destabilizing XIAP. Up-regulated TRIP-Br1 in cancer cells compensates this effect and delays apoptosis. This can be explained by the competitive alternative binding of TRIP-Br3 and TRIP-Br1 to the BIR2 domain of XIAP. In an extended study, our immunohistochemical analysis revealed a markedly lower level of TRIP-Br3 protein in human carcinoma tissues compared to normal epithelial tissues, implying the role of TRIP-Br3 as a tumor suppressor rather than onco-protein. PMID:25691055

  5. 可换BR0代数的刻画和性质%Characterizations and properties of commutative BR0-algebras

    Institute of Scientific and Technical Information of China (English)

    凌雪岷; 徐罗山

    2012-01-01

    为了得到基础R0代数(简称BR0代数)的更多表示和性质,利用蕴涵算子给出了可换BR0代数的两种形式更为简单的刻画;证明了可换BR0代数与有界可换BCK代数之间的等价性;证明了满足Heyting性质(HP条件)的可换BR0代数与正则Heyting型FI代数(即HFI代数)等价.%In order to obtain more properties and representations of basic Ro-algebras (in short, Bro-algebras), in this paper, two new characterizations of commutative BR0-algebras are given in terms of implication operators. It is proved that commutative Bro-algebras and bounded commutative BCK-algebras are equivalent. It is also proved that commutative BR0 -algebras satisfying the Heyting property (or, HP condition) are equivalent to regular Heyting type Fl-algebras (in short, HFI-algebras).

  6. Temperature-Dependent Kinetics Studies of the Reactions Br((sup 2)P3/2) + H2S yields SH + HBr and Br((sup 2)P3/2) + CH3SH yields CH3S + HBr. Heats of Formation of SH and CH3S Radicals

    Science.gov (United States)

    Nicovich, J. M.; Kreutter, K. D.; vanDijk, C. A.; Wine, P. H.

    1997-01-01

    Time resolved resonance fluorescence detection of Br(sup 2)P3/2) atom disappearance or appearance following 266-nm laser flash photolysis of CF2Br2/H2S/H2/N2, CF2Br2/CH3SH/H2/N2, Cl2CO/H2S/HBr/N2, and CH3SSCH3/HBr/H2/N2 mixtures has been employed to study the kinetics of the reactions Br((sup 2)P3/2) + H2S = SH + HBr (1,-1) and Br((sup2)P3/2) + CH3SH = CH3S + HBr (2, -2) as a function of temperature over the range 273-431K. Arrhenius expressions in units of 10(exp -12) cu cm/molecule/s which describe the results are k1 = (14.2 +/- 3.4) exp[(-2752 +/- 90)/T],(k-1) = (4.40 +/- 0.92) exp[(-971 +/- 73)/T],k(2) = (9.24 +/- 1.15) exp[(-386 +/- 41)/T], and k(-2) = (1.46 +/-0.21) exp[(-399 +/-41)/T; errors are 2 sigma and represent precision only. By examining Br((sup 2)P3/2) equilibrium kinetics following 355nm laser flash photolysis of Br2/CH3SH/H2/N2 mixtures, a 298 K rate coefficient of (1.7 +/- 0.5) x 10(exp -10) cu cm/molecule/s has been obtained for the reaction CH3S + Br2 yields CH3SBr + Br. To our knowledge, these are the first kinetic data reported for each of the reactions studied. Measured rate coefficients, along with known rate coefficients for similar radical + H2S, CH3SH, HBr,Br2 reactions are considered in terms of possible correlations of reactivity with reaction thermochemistry and with IP - EA, the difference between the ionization potential of the electron donor and the electron affinity of the electron acceptor. Both thermochemical and charge-transfer effects appear to be important in controlling observed reactivities. Second and third law analyses of the equilibrium data for reactions 1 and 2 have been employed to obtain the following enthalpies of reaction in units of kcal/mol: for reaction 1, Delta-H(298) = 3.64 +/- 0.43 and Delta-H(0) = 3.26 +/-0.45; for reaction 2, Delta-H(298) = -0.14 +/- 0.28 and Delta-H(0) = -0.65 +/- 0.36. Combining the above enthalpies of reaction with the well-known heats of formation of Br, HBr, H2S, and CH3SH gives the

  7. Characterization of [ bmim]Cl/FeCl3 ionic liquid%[bmim]Cl/FeCl3离子液体的表征

    Institute of Scientific and Technical Information of China (English)

    陈继华

    2005-01-01

    本文利用1HNMR、FT-IR、FAB(Fast Atom Bombardment)、Raman光谱分析方法表征了[bmim]Cl/FeCl3离子液体,结果表明:酸性离子液体中,阴离子主要形式是FeCl4-、Fe2Cl7-;碱性离子液体中,阴离子主要是Cl-、FeCl4-,并且三者之间存在着平衡.根据分析结果及化学软件的计算,可以推断,阴离子分布在阳离子的两边,即在[bmim]平面的两边,根据能量最低原理,Cl-与FeCl4-或Fe2Cl7-离子只能连接在靠近甲基一侧,此时,分子能量最低,结构最稳定.

  8. Aspectos epidemiológicos, clínicos y bioquímicos en pacientes con hepatitis crónica del Hospital Pablo Tobón Uribe (HPTU entre 1991-2001

    Directory of Open Access Journals (Sweden)

    Gonzálo Correa Arango

    2001-04-01

    Full Text Available

    La hepatitis crónica representa una serie de desórdenes hepáticos<br />de variada etiología y severidad, caracterizados por inflamación<br />hepática con o sin necrosis, de al menos seis meses de evolución (1-3.<br />Nuestro objetivo es caracterizar las hepatitis crónicas diagnosticadas histológicamente en el HPTU en los últimos 10 años utilizando las historias clínicas de estos pacientes, en su aspecto epidemiológico, clínico y bioquímico, con el fin de impactar en aspectos como el tratamiento, las medidas de prevención y el enfoque diagnóstico.

     

     

  9. Características clínicas, bioquímicas y epidemiológicas de un grupo de pacientes con diagnóstico imaginológico de hígado graso

    Directory of Open Access Journals (Sweden)

    Juan Carlos Restrepo

    2001-04-01

    Full Text Available En nuestro medio, la esteatosis o infiltración hepática grasa se<br />convierte casi siempre en un hallazgo imaginológico incidental, al cual<br />se la da muy poca importancia desde el punto de vista clínico, y por<br />ende no se realizan estudios posteriores para determinar su causa, las condiciones asociadas que lo expliquen (1, y mucho menos se realiza biopsia hepática para determinar, cuáles de estos pacientes tienen esteatohepatitis, algún grado de fibrosis o incluso cirrosis. Este trabajo tuvo como objetivo describir las características epidemiológicas, clínicas y bioquímicas de un grupo de pacientes con diagnóstico imaginológico de hígado graso.

  10. Chlorine-catalyzed ozone destruction: Cl atom production from ClOOCl photolysis.

    Science.gov (United States)

    Wilmouth, David M; Hanisco, Thomas F; Stimpfle, Richard M; Anderson, James G

    2009-12-24

    Recent laboratory measurements of the absorption cross sections of the ClO dimer, ClOOCl, have called into question the validity of the mechanism that describes the catalytic removal of ozone by chlorine. Here we describe direct measurements of the rate-determining step of that mechanism, the production of Cl atoms from the photolysis of ClOOCl, under laboratory conditions similar to those in the stratosphere. ClOOCl is formed in a cold-temperature flowing system, with production initiated by a microwave discharge of Cl(2) or photolysis of CF(2)Cl(2). Excimer lasers operating at 248, 308, and 352 nm photodissociate ClOOCl, and the Cl atoms produced are detected with time-resolved atomic resonance fluorescence. Cl(2), the primary contaminant, is measured directly for the first time in a ClOOCl cross section experiment. We find the product of the quantum yield of the Cl atom production channel of ClOOCl photolysis and the ClOOCl absorption cross section, (phisigma)(ClOOCl) = 660 +/- 100 at 248 nm, 39.3 +/- 4.9 at 308 nm, and 8.6 +/- 1.2 at 352 nm (units of 10(-20) cm(2) molecule(-1)). The data set includes 468 total cross section measurements over a wide range of experimental conditions, significantly reducing the possibility of a systematic error impacting the results. These new measurements demonstrate that long-wavelength photons (lambda = 352 nm) are absorbed by ClOOCl directly, producing Cl atoms with a probability commensurate with the observed rate of ozone destruction in the atmosphere.

  11. An Exergy Analysis of LiBr-Water Absorption Refrigerators

    Science.gov (United States)

    Asano, Hitoshi; Fujii, Terushige; Wang, Xiao; Origane, Takafumi; Katayama, Masatoshi; Inoue, Umeo

    Absorption refrigerators are very efficient as a heat recovery unit in a co-generation system.In order to design an absorption refrigerator for an arbitrary heat source properly, it is important to consider not only quantity but also quality of heat flow. The evaluation of exergy loss in each component is also effective for the improvement of system. This paper deals with the exergy analysis on a LiBr-water absorption refrigerator consisted of a single-and a double-effect cycle driven by the exhaust gas of the micro gas turbine with the output power of about 30 kW. Moreover, exergy loss in absorption process was eva1uated. As a result, it was shown that 80% of the exergy loss in an absorber was caused in absorption process, and the exergy loss decreased with decreasing the change in solution concentration in absorber. In these calculated results,the maximum cooling load of 77.8 kW was obtained from the exhaust gas with the temperature of 2900°C by utilizing both a single-and a double-effect cycles in combination. The energy and exergy efficiency of the system was 88.0% and 25.6%, respectively.

  12. Inhibition of hydrogen oxidation by HBr and Br2

    DEFF Research Database (Denmark)

    Dixon-Lewis, Graham; Marshall, Paul; Ruscic, Branko;

    2012-01-01

    The high-temperature bromine chemistry was updated and the inhibition mechanisms involving HBr and Br2 were re-examined. The thermochemistry of the bromine species was obtained using the Active Thermochemical Tables (ATcT) approach, resulting in improved data for, among others, Br, HBr, HOBr and ...

  13. Electrochemical Characterization of Benzoyl Formic Acid at Glassy Carbon Electrode in Ionic Liquid: [emim]Br

    Institute of Scientific and Technical Information of China (English)

    赵鹏; 孙茜; 王欢; 陆嘉星; 何鸣元

    2005-01-01

    The direct electrochemical reduction of benzoyl formic acid was investigated in ionic liquid, 1-ethyl-3-methyl-imidazolium bromide ([emim]Br), using cyclic voltammetry and chronocoulometry. The diffusion coefficient (D) and the transfer coefficient (α) of benzoyl formic acid in [emim]Br were obtained.

  14. Limit on Br(b --> sg) in two Higgs doublet models

    CERN Document Server

    Geng, C Q; Hou Wei Shu; Chao-Qiang Geng; Paul Turcotte; Wei-Shu Hou

    1994-01-01

    Using the recent CLEO measurement of Br(b\\to s \\gamma), we find that the branching ratio of b\\to s g cannot be larger than 10\\% in two Higgs doublet models. The small experimental value of Br(b\\to e\\bar{\

  15. The principal conductance in Giardia lamblia trophozoites possesses functional properties similar to the mammalian ClC-2 current.

    Science.gov (United States)

    Moreno-Galindo, Eloy G; Rodríguez-Elías, Julio C; Ramírez-Herrera, Mario A; Sánchez-Chapula, José A; Navarro-Polanco, Ricardo A

    2014-05-01

    The human intestinal pathogen Giardia lamblia is a flagellated unicellular protozoan with pronounced medical and biological relevance. However, the basic physiology of Giardia trophozoites has been sparsely studied, especially the electrical and ionic properties of their cellular membrane which are virtually unknown. In this study, we were able to record and characterize the macroscopic ionic currents of Giardia trophozoite membrane by electrophysiological methods of the patch clamp technique. Giardia trophozoites showed a high current density (∼600 pA/pF at -140 mV) that was activated upon hyperpolarization. This current was carried by a chloride-selective channel (I Cl-G) and it was the most important determinant of the membrane potential in Giardia trophozoites. Moreover, this conductance was able to carry other halide anions and the sequence of permeability was Br(-) > Cl(-) ≈ I(-) ≫ F(-). Besides the voltage-dependent inward-rectifying nature of I Cl-G, its activation and deactivation kinetics were comparable to those observed in ClC-2 channels. Extracellular pH modified the voltage-dependent properties of I Cl-G, shifting the activation curve from a V 1/2 = -79 ± 1 mV (pH 7.4) to -93 ± 2 mV (pH 8.4) and -112 ± 2 mV (pH 5.4). Furthermore, the maximal amplitude of I Cl-G measured at -100 mV showed dependence to external pH in a bell-shaped fashion reported only for ClC-2 channels. Therefore, our results suggest that I Cl-G possesses several functional properties similar to the mammalian ClC-2 channels.

  16. Characterization of soluble bromide measurements and a case study of BrO observations during ARCTAS

    Directory of Open Access Journals (Sweden)

    J. Liao

    2012-02-01

    Full Text Available A focus of the Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS mission was examination of bromine photochemistry in the spring time high latitude troposphere based on aircraft and satellite measurements of bromine oxide (BrO and related species. The NASA DC-8 aircraft utilized a chemical ionization mass spectrometer (CIMS to measure BrO and a mist chamber (MC to measure soluble bromide. We have determined that the MC detection efficiency to molecular bromine (Br2, hypobromous acid (HOBr, bromine oxide (BrO, and hydrogen bromide (HBr as soluble bromide (Br was 0.9±0.1, 1.06+0.30/−0.35, 0.4±0.1, and 0.95±0.1, respectively. These efficiency factors were used to estimate soluble bromide levels along the DC-8 flight track of 17 April 2008 from photochemical calculations constrained to in situ BrO measured by CIMS. During this flight, the highest levels of soluble bromide and BrO were observed and atmospheric conditions were ideal for the space-borne observation of BrO. The good agreement (R2 = 0.76; slope = 0.95; intercept = −3.4 pmol mol−1 between modeled and observed soluble bromide, when BrO was above detection limit (>2 pmol mol−1 under unpolluted conditions (NO<10 pmol mol−1, indicates that the CIMS BrO measurements were consistent with the MC soluble bromide and that a well characterized MC can be used to derive mixing ratios of some reactive bromine compounds. Tropospheric BrO vertical column densities (BrOVCD derived from CIMS BrO observations compare well with BrOTROPVCD from OMI on 17 April 2008.

  17. Synthesis of alkylate over Brønsted-Lewis acidic ionic liquid mixtured with sulfuric acid%Brønsted-Lewis双酸型离子液体负载浓硫酸催化制备烷基化汽油

    Institute of Scientific and Technical Information of China (English)

    陈传刚; 刘仕伟; 于世涛

    2015-01-01

    The alkylation reaction of isobutane and isobutylene to form alkylate petrol was studied over Brønsted-Lewis acidic ionic liquids(ILs)mixtured with sulfuric acid. The results indicated that IL(3-sulfonic acid )-propyltriethylammonium chlorozincinate-[ HO3 S-( CH2 )3-NEt3 ]Cl-ZnCl2 mixtured with sulfuric acid had a good catalytic performance for the alkylation. The optimal reaction conditions were ob-tained as follows:IL[HO3S-(CH2)3-NEt3]Cl-ZnCl2(n([HO3S-(CH2)3-NEt3]Cl):n(ZnCl2)=1:2) 3. 0 g,water 1. 3 g,sulfuric acid 0. 3 g,HC( the mixture of isobutane and isobutylene)11. 5 g,n (isobutene):n(isobutylene)=10:1,reaction temperature 40 ℃ and reaction time 1 h. Under the above reaction conditions,the isobutylene conversion reached 99. 6%,the selectivity of TMP,DMH and C9 +(al-kane with more than 9 carbon)was 84. 8%,1. 2% and 14. 0%,respectively. The reusability of the cata-lyst composed by IL and sulfuric acid was also investigated. The conversion of isobutene and selectivities of products did not obviously change when the catalyst was used for 5 times.%设计合成了稳定性良好的 Brønsted-Lewis 双酸型离子液体(3-磺酸)-丙基三乙基铵氯锌酸盐-[ HO3 S-( CH2)3-NEt3]Cl-ZnCl2,并负载浓硫酸应用于催化异丁烷和异丁烯烷基化反应制备烷基化汽油。结果表明,负载少量浓硫酸的离子液体[ HO3 S-( CH2)3-NEt3]Cl-ZnCl2对烷基化反应具有良好的催化性能,在离子液体[ HO3 S-(CH2)3-NEt3]Cl-ZnCl2(n([HO3S-(CH2)3-NEt3]Cl):n(ZnCl2)=1:2)3.0 g,去离子水1.3 g,浓硫酸0.3 g,HC(异丁烷和异丁烯混合物)11.5 g,烷烯摩尔比为10:1,反应温度40℃,反应时间1 h的较佳反应条件下,异丁烯转化率达到99.6%,三甲基戊烷TMP、二甲基己烷DMH和C9+(碳链超过9个碳的烷烃)选择性分别为84.8%,1.2%和14.0%。催化体系重复使用5次,异丁烯的转化率以及产物的选择性没有明显变化,表明催化剂

  18. 电动势法测定混合电解质CsBr+NaBr+H2O体系的活度系数%Electromotiye force measurements of activity coefficients for the ternary system (CsBr + NaBr + H2O)

    Institute of Scientific and Technical Information of China (English)

    谢培培; 李淑妮; 翟全国; 蒋育澄; 胡满成

    2013-01-01

    Activity coefficients of the ternary system (CsBr + NaBr + H2O) were determined by electromotive force (EMF) measurements using the cell: Cs-ion selective electrode(ISE) | CsBr (mA), NaBr (mB) | Br-ion selective electrode (ISE) at 298. 15 K, and over total ionic strengths from range 0. 01 to 1. 0 mol/kg for different ionic strength fractions (0. 25, 0. 5 and 0. 75). The experimental data were satisfactorily described via the Pitzer and Harned models. The Pitzer binary and ternary ionic interaction parameters and the Harned parameters have also been calculated.%采用电池Cs-ISE | CsBr(mA),NaBr (mB)| Br-ISE测定了298.15 K温度下CsBr+NaBr+H2O体系在离子强度I=0.01~1.00 mol/kg范围内,离子强度分数yB=0,0.25,0.50和0.75时的电动势,实验结果分别用Pitzer方程和Harned经验公式进行拟合,得到该体系的Pitzer二离子、三离子相互作用参数和Harned参数.拟合结果表明,Pitzer方程和Harned经验公式均能理想地适用于该三元盐水体系.

  19. Localisation of gamma-ray interaction points in thick monolithic CeBr3 and LaBr3:Ce scintillators

    Science.gov (United States)

    Ulyanov, Alexei; Morris, Oran; Roberts, Oliver J.; Tobin, Isaac; Hanlon, Lorraine; McBreen, Sheila; Murphy, David; Nelms, Nick; Shortt, Brian

    2017-02-01

    Localisation of gamma-ray interaction points in monolithic scintillator crystals can simplify the design and improve the performance of a future Compton telescope for gamma-ray astronomy. In this paper we compare the position resolution of three monolithic scintillators: a 28×28×20 mm3 (length×breadth × thickness) LaBr3:Ce crystal, a 25×25×20 mm3 CeBr3 crystal and a 25×25×10 mm3 CeBr3 crystal. Each crystal was encapsulated and coupled to an array of 4×4 silicon photomultipliers through an optical window. The measurements were conducted using 81 keV and 356 keV gamma-rays from a collimated 133Ba source. The 3D position reconstruction of interaction points was performed using artificial neural networks trained with experimental data. Although the position resolution was significantly better for the thinner crystal, the 20 mm thick CeBr3 crystal showed an acceptable resolution of about 5.4 mm FWHM for the x and y coordinates, and 7.8 mm FWHM for the z-coordinate (crystal depth) at 356 keV. These values were obtained from the full position scans of the crystal sides. The position resolution of the LaBr3:Ce crystal was found to be considerably worse, presumably due to the highly diffusive optical interface between the crystal and the optical window of the enclosure. The energy resolution (FWHM) measured for 662 keV gamma-rays was 4.0% for LaBr3:Ce and 5.5% for CeBr3. The same crystals equipped with a PMT (Hamamatsu R6322-100) gave an energy resolution of 3.0% and 4.7%, respectively.

  20. 75 FR 8461 - Airworthiness Directives; Bombardier, Inc. Model CL-600-1A11 (CL-600), CL-600-2A12 (CL-601), and...

    Science.gov (United States)

    2010-02-25

    ... TR 600-1/19, dated August 16, 2006, to the Canadair Challenger Model CL-600-1A11 AFM (Winglets...-1A11 AFM (Winglets). We agreed and proposed to revise Table 2 of AD 2009-06-05 accordingly in the NPRM..., 2006.. Canadair Challenger Model CL-600-1A11 AFM (Winglets). (iii) 601/14 August 16, 2006.....

  1. Atmospheric production rate of {sup 36}Cl

    Energy Technology Data Exchange (ETDEWEB)

    Parrat, Y.; Hajdas, W.; Baltensperger, U.; Synal, H.A.; Kubik, P.W.; Gaeggeler, H.W. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Suter, M. [Eidgenoessische Technische Hochschule, Zurich (Switzerland)

    1997-09-01

    Using experimental cross sections, a new calculation of the atmospheric production rate of {sup 36}Cl was carried out. A mean production rate of 20 atoms m{sup -2}s{sup -1} was obtained, which is lower than mean {sup 36}Cl deposition rates. (author) 2 figs., 7 refs.

  2. BR-SIPP: PETROBRAS Integrated Scheduling System; BR-SIPP: Sistema Integrado de Progamacao de Producao da PETROBRAS

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, Cristiane S.; Joly, Marcel; Hassimotto, Marcelo K.; Magalhaes, Marcus Vinicius O. [PETROBRAS S.A., Rio de Janeiro, RJ (Brazil)

    2008-07-01

    The lack of a computational aided technology to support short-term scheduling activity in the oil and petrochemical sector has been identified as one of the major obstacles to the harmonic integration of production objectives subsequent to the implementation of the advanced control systems and the consolidation of important benefits at the process unit level. Such technology refers to an analytical tool able to capture plant operational information consistent with the scheduling layer demands, modeling the production system economic performance, and providing mechanisms to consider commercial, operation and technological uncertainties. In this context, PETROBRAS has continuously dedicated effort to develop, implement and enhance its own refinery scheduling solution. Nowadays at its second version, the PETROBRAS Integrated Scheduling System (BR-SIPP - INPI grant 00067400) has become the focus of corporate care, given its critical role on the link between planning objectives and plant operations, according to the hierarchical decision strategy currently adopted by PETROBRAS. This paper presents an overview of the tool and illustrates some real-world applications and main realized benefits. (author)

  3. Cs3ScCl6

    Directory of Open Access Journals (Sweden)

    Matthew D. Ward

    2014-06-01

    Full Text Available Crystals of tricaesium scandium(III hexachloride were obtained as a side product from the reaction of U, SnCl2, Sc, and S in a CsCl flux at 1073 K. Cs3ScCl6 crystallizes in the Rb3YCl6 structure type. The asymmetric unit comprises three Cs sites, two Sc sites, and six Cl sites, all of which have site symmetry 1, except for the two Sc sites that have site symmetries of 2 and -1, respectively. The structure is composed of isolated [ScCl6]3− octahedra that are surrounded by Cs+ cations. Two Cs+ cations have interactions with eight Cl− anions, while the third has interactions with ten Cl− anions.

  4. Estudio clínico, citogenético y molecular en pacientes con el síndrome de Russell- Silver

    Directory of Open Access Journals (Sweden)

    Gabriel Bedoya Berrío

    2001-04-01

    Full Text Available El síndrome de Russel Silver (SRS fue descrito independientemente por Silver y colaboradores en 1953 (1 y por Russell en 1954 (2. Silver hizo énfasis en la asimetría esquelética como característica del trastorno. Russel observó que esta característica era variable en los pacientes que examinó. El diagnóstico clínico incluye un severo retraso en el crecimiento pre y postnatal, características dismórficas incluyendo cara triangular, frente amplia, mandíbula pequeña y comisuras<br />labiales hacia abajo (3,4.<br />Recientes descubrimientos de disomía uniparental materna<br />(DUPm del cromosoma 7 en el 10% de los pacientes con SRS,<br />sugieren la presencia de genes impronta en este cromosoma, cuya mutación es responsable del fenotipo de SRS (5.<br />Genes comprometidos: varios genes impronta (PEG1/MEST,<br />gamama2- COP, y GBR10 localizados en el cromosoma 7. En pacientes con SRS se han identificado duplicaciones en la región 7p13-p11.2 de origen materno que rodean el gen GBR10. Recientemente, pacientes SRS con DUP de la región 7q31-qter únicamente, han reforzado la evidencia que PG1/MEST o genes adyacentes son críticos.<br />Pruebas moleculares: solamente el 10% de los casos clínicos />presentan un mecanismo de alteración de la impronta (UDPm 7; este análisis de microsatélites requiere las muestras de los padres. Luego de que los genes críticos han sido mapeados, las deleciones y los puntos de mutación pueden identificarse en pacientes que no presentan DUP (6.<br />La incidencia de SRS no se conoce y puede estar subestimada.

  5. Satellite observations of long range transport of a large BrO plume in the Arctic

    Directory of Open Access Journals (Sweden)

    M. Begoin

    2010-07-01

    Full Text Available Ozone Depletion Events (ODE during polar springtime are a well known phenomenon in the Arctic and Antarctic boundary layer. They are caused by the catalytic destruction of ozone by halogens producing reactive halogen oxides like bromine monoxide (BrO. The key halogen bromine can be rapidly transferred into the gas phase in an autocatalytic process – the so called "Bromine Explosion". However, the exact mechanism, which leads to an initial bromine release as well as the influence of transport and chemical processes on BrO, is still not clearly understood. <br>> In this study, BrO measurements from the satellite instrument GOME-2 are used together with model calculations with the dispersion model FLEXPART to study an arctic BrO event in March 2007, which could be tracked over several days and a large area. Full BrO activation was observed within one day east of Siberia with subsequent transport to Hudson Bay. The event was linked to a cyclone with very high surface wind speeds, which could have been involved in the production and lifting of aerosols or blowing snow. Considering the short life time of BrO, transported aerosols or snow can also provide the surface for BrO recycling within the plume for several days. The evolution of the BrO plume could be reproduced by FLEXPART simulations of a passive tracer indicating that the activated air mass was transported all the way from Siberia to Hudson Bay. To localise the most probable transport height, model runs initialised in different heights have been performed showing similar transport patterns throughout the troposphere but best agreement with the measurements between the surface and 3 km. The influence of changes in tropopause height on measured BrO values has been considered, but cannot completely explain the observed high BrO values. Backward trajectories from the area of BrO initialisation show upward lifting from the surface up to 3 km and no indication for intrusion of stratospheric

  6. Br...Br and van der Waals interactions along a homologous series: crystal packing of 1,2-dibromo-4,5-dialkoxybenzenes.

    Science.gov (United States)

    Suarez, Sebastián A; Muller, Federico; Gutiérrez Suburu, Matías E; Fonrouge, Ana; Baggio, Ricardo F; Cukiernik, Fabio D

    2016-10-01

    The crystalline structures of four homologues of the 1,2-dibromo-4,5-dialkoxybenzene series [Br2C6H2(OCnH2n + 1)2 for n = 2, 12, 14 and 18] have been solved by means of single-crystal crystallography. Comparison along the series, including the previously reported n = 10 and n = 16 derivatives, shows a clear metric trend (b and c essentially fixed along the series and a growing linearly with n), in spite of some subtle differences in space groups and/or packing modes. A uniform packing pattern for the aliphatic chains has been found for the n = 12 to 18 homologues, which slightly differs from that of the n = 10 derivative. The crystalline structures of all the higher homologues (n = 10-18) seem to arise from van der Waals interchain interactions and, to a lesser extent, type II Br...Br interactions. The dominant role of interchain interactions provides direct structural support for the usual interpretation of melting point trends like that found along this series. Atoms in Molecules (AIM) analysis allows a comparison of the relative magnitude of the interchain and Br...Br interactions, an analysis validated by the measured melting enthalpies.

  7. Improved method for efficient imaging of intracellular Cl(-) with Cl-Sensor using conventional fluorescence setup.

    Science.gov (United States)

    Friedel, Perrine; Bregestovski, Piotr; Medina, Igor

    2013-01-01

    Chloride (Cl(-)) homeostasis is known to be fundamental for central nervous system functioning. Alterations in intracellular Cl(-) concentration ([Cl(-)]i) and changes in the efficacy of Cl(-) extrusion are involved in numerous neurological disorders. Therefore, there is a strong need for studies of the dynamics of [Cl(-)]i in different cell types under physiological conditions and during pathology. Several previous works reported having successfully achieved recording of [Cl(-)]i using genetically encoded Cl-Sensor that is composed of the cyan fluorescent protein (CFP) and Cl(-)-sensitive mutant of the yellow fluorescent protein (YFPCl). However, all reported works were performed using specially designed setups with ultra-sensitive CCD cameras. Our multiple attempts to monitor Cl(-)-dependent fluorescence of Cl-Sensor using conventional epifluorescence microscopes did not yield successful results. In the present work, we have analysed the reason of our failures and found that they were caused by a strong inactivation of the YFPCl component of Cl-Sensor during excitation of the CFP with 430 nm light. Based on the obtained results, we reduced 20-fold the intensity of the 430 nm excitation and modified the recording protocol that allows now stable long-lasting ratiometric measurements of Cl-Sensor fluorescence in different cell types including cultured hippocampal neurons and their tiny dendrites and spines. Simultaneous imaging and patch clamp recording revealed that in mature neurons, the novel protocol allows detection of as little as 2 mM changes of [Cl(-)]i from the resting level of 5-10 mM. We demonstrate also a usefulness of the developed [Cl(-)]i measurement procedure for large scale screening of the activity of exogenously expressed potassium-chloride co-transporter KCC2, a major neuronal Cl(-) extruder that is implicated in numerous neurological disorders and is a target for novel therapeutical treatments.

  8. Improved method for efficient imaging of intracellular Cl- with Cl-Sensor using conventional fluorescence setup

    Directory of Open Access Journals (Sweden)

    Perrine eFriedel

    2013-04-01

    Full Text Available Chloride (Cl- homeostasis is known to be fundamental for central nervous system functioning. Alterations in intracellular Cl- concentration ([Cl-]i and changes in the efficacy of Cl- extrusion are involved in numerous neurological disorders. Therefore there is a strong need for studies of the dynamics of [Cl-]i in different cell types under physiological conditions and during pathology. Several previous works reported having successfully achieved recording of [Cl-]i using genetically encoded Cl-Sensor that is composed of the cyan fluorescent protein (CFP and Cl--sensitive mutant of the yellow fluorescent protein (YFPCl. However all reported works were performed using specially designed setups with ultra-sensitive CCD cameras. Our multiple attempts to monitor Cl--dependent fluorescence of Cl-Sensor using conventional epifluorescence microscopes did not yield successful results. In the present work, we have analysed the reason of our failures and found that they were caused by a strong inactivation of the YFPCl component of Cl-Sensor during excitation of the CFP with 430 nm light. Based on the obtained results, we reduced 20-fold the intensity of the 430 nm excitation and modified the recording protocol that allows now stable long-lasting ratiometric measurements of Cl-Sensor fluorescence in different cell types including cultured hippocampal neurons and their tiny dendrites and spines. Simultaneous imaging and patch clamp recording revealed that in mature neurons, the novel protocol allows detection of as little as 2 mM changes of [Cl-]i from the resting level of 5-10 mM. We demonstrate also a usefulness of the developed [Cl-]i measurement procedure for large scale screening of the activity of exogenously expressed potassium-chloride co-transporter KCC2, a major neuronal Cl- extruder, that is implicated in numerous neurological disorders and is a target for novel therapeutical treatments.

  9. Continuous-time photon-stimulated desorption spectroscopy studies on soft x-ray-induced reactions of CF{sub 3}Br adsorbed on Si(111)-7x7

    Energy Technology Data Exchange (ETDEWEB)

    Tsai, W.-C.; Wang, S.-K.; He, T.-M.; Chou, L.-C.; Hsieh, Y.-C.; Liao, K.-Y.; Chen, H.-C.; Wen, C.-R. [Department of Physics, National Cheng Kung University, Tainan 70101, Taiwan (China)

    2011-10-28

    Continuous-time core-level photon-stimulated desorption (PSD) spectroscopy was used to study the soft x-ray-induced reactions of CF{sub 3}Br molecules adsorbed on Si(111)-7x7 near the Si(2p) edge (98-110 eV). The monochromatic synchrotron radiation was employed as a soft x-ray light source in the photon-induced reactions and also as a probe for investigating the produced fluorination states of the bonding surface Si atom in the positive-ion PSD spectroscopy. Several different surface coverages were investigated. The PSD spectra from the low-CF{sub 3}Br-covered surfaces show the production of surface SiF species, while those from the high-CF{sub 3}Br-covered surfaces depict the formation of surface SiF, SiF{sub 2}, and SiF{sub 3} species. The photolysis cross section of the submonolayer CF{sub 3}Br-covered surface is determined as {approx}4.3x10{sup -18} cm{sup 2}. A comparison with the results on CF{sub 3}Cl/Si(111)-7x7 surface is discussed.

  10. Electronic structure and optical properties of RbPb2Br5

    Science.gov (United States)

    Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Denysyuk, N. M.; Shkumat, P. N.; Tarasova, A. Y.; Isaenko, L. I.; Khyzhun, O. Y.

    2016-04-01

    We report on density functional theory (DFT) calculations of the total and partial densities of states of rubidium dilead pentabromide, RbPb2Br5, employing the augmented plane wave+local orbitals (APW+lo) method as incorporated in the WIEN2k package. The calculations indicate that the Pb 6s and Br 4p states are the dominant contributors to the valence band: their main contributions are found to occur at the bottom and at the top of the band, respectively. Our calculations reveal that the bottom of the conduction band is formed predominantly from contributions of the unoccupied Pb 6p states. Data of total DOS derived in the present DFT calculations are found to be in agreement with the experimental X-ray photoelectron valence-band spectrum of this compound. The predominant contributions of the Br 4p states at the top of the valence band of rubidium dilead pentabromide are confirmed by comparison on a common energy scale of the X-ray emission band representing the energy distribution of the valence Br p states and the X-ray photoelectron valence-band spectrum of the RbPb2Br5 single crystal. Main optical characteristics of RbPb2Br5, such as dispersion of the absorption coefficient, real and imaginary parts of dielectric function, electron energy-loss spectrum, refractive index, extinction coefficient and optical reflectivity are explored for RbPb2Br5 by the DFT calculations.

  11. BR1: A new ultrasonographic contrast agent based on sulfur hexafluoride-filled microbubbles

    Energy Technology Data Exchange (ETDEWEB)

    Scheider, M.; Arditi, M.; Barrau, M.B.

    1995-08-01

    Rationale and objectives. The basic characteristics of BR1, a novel echo contrast agent based on stabilized sulfur hexafluoride (SF{sub 6}) microbubbles have been evaluated. Methods. The authors determined the physicochemical properties (bubble concentration, bubble size distribution, resistance to pressure, and stability) and the acoustic properties (backscatter and attenuation coefficients) of BR1. The diagnostic value of BR1 was evaluated further in minipigs. Left heart images were recorded before and after injection of different doses of BR1. Results. BR1 is formulated as a lyophilized products, which after addition of saline, provides a suspension containing 2 X 10{sup 8} SF{sub 6} microbubbles/mL with a number mean diameter of 2.5 {mu}m. More than 90% of the bubbles are below 8 {mu}m. The use of SF{sub 6} rather than air provides an improved resistance to pressure increases such as the ones occuring in the left heart during systole. After reconstitution, the echogenicity and the bubble characteristics are unchanged for more than 8 hours. The high echogenicity remains almost constant over the entire medical frequency range (1-10 MH{sub Z}). BR1 injections in animals resulted in a homogenous, dose-dependent opacification of the left heart. Conclusions. Considering its high echogenicity, outstanding stability, and resistance to pressure changes, BR1 is a very promising ultrasound contrast agent. 14 refs., 8 figs., 3 tabs.

  12. Electronic structure of the CsPbBr3/polytriarylamine (PTAA) system

    Science.gov (United States)

    Endres, James; Kulbak, Michael; Zhao, Lianfeng; Rand, Barry P.; Cahen, David; Hodes, Gary; Kahn, Antoine

    2017-01-01

    The inorganic lead halide perovskite CsPbBr3 promises similar solar cell efficiency to its hybrid organic-inorganic counterpart CH3NH3PbBr3 but shows greater stability. Here, we exploit this stability for the study of band alignment between perovskites and carrier selective interlayers. Using ultraviolet, X-ray, and inverse photoemission spectroscopies, we measure the ionization energy and electron affinities of CsPbBr3 and the hole transport polymer polytriarylamine (PTAA). We find that undoped PTAA introduces a barrier to hole extraction of 0.2-0.5 eV, due to band bending in the PTAA and/or a dipole at the interface. p-doping the PTAA eliminates this barrier, raising PTAA's highest occupied molecular orbital to 0.2 eV above the CsPbBr3 valence band maximum and improving hole transport. However, IPES reveals the presence of states below the PTAA lowest unoccupied molecular level. If present at the CsPbBr3/PTAA interface, these states may limit the polymer's efficacy at blocking electrons in solar cells with wide band gap materials like CsPbBr3 and CH3NH3PbBr3.

  13. Studies on Ca2+-Doped CeBr3 Scintillating Materials

    Energy Technology Data Exchange (ETDEWEB)

    Guss, P. [NSTec; Foster, M. E. [SNL; Wong, B. M. [SNL; Doty, F. P. [SNL; Shah, K. [RMD; Squillante, M. [RMD; Glodo, J. [RMD; Yuan, D. [NSTec

    2013-07-03

    Despite the outstanding scintillation performance characteristics of cerium tribromide (CeBr3) and cerium-activated lanthanum tribromide (LaBr3:Ce), their commercial availability and application is limited due to the difficulties of growing large, crack-free single crystals from these fragile materials. The objective of this investigation was to employ aliovalent doping to increase crystal strength while maintaining the optical properties of the crystal. One divalent dopant (Ca2+) was investigated as a dopant to strengthen CeBr3 without negatively impacting scintillation performance. Ingots containing nominal concentrations of 1.9% of the Ca2+ dopant were grown. Preliminary scintillation measurements are presented for this aliovalently doped scintillator. Ca2+-doped CeBr3 exhibited little or no change in the peak fluorescence emission for 371 nm optical excitation for CeBr3. The structural, electronic, and optical properties of CeBr3 crystals were investigated using the density functional theory within generalized gradient approximation. The calculated lattice parameters are in good agreement with the experimental data. The energy band structures and density of states were obtained. The optical properties of CeBr3, including the dielectric function, were calculated.

  14. Comparative study of antimicrobial activity of AgBr and Ag nanoparticles (NPs).

    Science.gov (United States)

    Suchomel, Petr; Kvitek, Libor; Panacek, Ales; Prucek, Robert; Hrbac, Jan; Vecerova, Renata; Zboril, Radek

    2015-01-01

    The diverse mechanism of antimicrobial activity of Ag and AgBr nanoparticles against gram-positive and gram-negative bacteria and also against several strains of candida was explored in this study. The AgBr nanoparticles (NPs) were prepared by simple precipitation of silver nitrate by potassium bromide in the presence of stabilizing polymers. The used polymers (PEG, PVP, PVA, and HEC) influence significantly the size of the prepared AgBr NPs dependently on the mode of interaction of polymer with Ag+ ions. Small NPs (diameter of about 60-70 nm) were formed in the presence of the polymer with low interaction as are PEG and HEC, the polymers which interact with Ag+ strongly produce nearly two times bigger NPs (120-130 nm). The prepared AgBr NPs were transformed to Ag NPs by the reduction using NaBH4. The sizes of the produced Ag NPs followed the same trends--the smallest NPs were produced in the presence of PEG and HEC polymers. Prepared AgBr and Ag NPs dispersions were tested for their biological activity. The obtained results of antimicrobial activity of AgBr and Ag NPs are discussed in terms of possible mechanism of the action of these NPs against tested microbial strains. The AgBr NPs are more effective against gram-negative bacteria and tested yeast strains while Ag NPs show the best antibacterial action against gram-positive bacteria strains.

  15. Studies on Ca2+-Doped CeBr3 Scintillating Materials

    Energy Technology Data Exchange (ETDEWEB)

    Guss, P. [NSTec; Foster, M. E. [SNL; Wong, B. M. [SNL; Doty, F. P. [SNL; Shah, K. [RMD; Squillante, M. R. [RMD; Shirwadkar, U. [RMD; Hawrami, R. [RMD; Tower, J. [RMD; Yuan, D. [NSTec

    2013-09-01

    Despite the outstanding scintillation performance characteristics of cerium tribromide (CeBr3) and cerium-activated lanthanum tribromide (LaBr3:Ce), their commercial availability and application is limited due to the difficulties of growing large, crack-free single crystals from these fragile materials. The objective of this investigation was to employ aliovalent doping to increase crystal strength while maintaining the optical properties of the crystal. One divalent dopant (Ca2+) was investigated as a dopant to strengthen CeBr3 without negatively impacting scintillation performance. Ingots containing nominal concentrations of 1.9% of the Ca2+ dopant were grown. Preliminary scintillation measurements are presented for this aliovalently doped scintillator. Ca2+-doped CeBr3 exhibited little or no change in the peak fluorescence emission for 371 nm optical excitation for CeBr3. The structural, electronic, and optical properties of CeBr3 crystals were investigated using the density functional theory within generalized gradient approximation. The calculated lattice parameters are in good agreement with the experimental data. The energy band structures and density of states were obtained. The optical properties of CeBr3, including the dielectric function, were calculated.

  16. Pure Cs4PbBr6: Highly Luminescent Zero-Dimensional Perovskite Solids

    KAUST Repository

    Saidaminov, Makhsud I.

    2016-09-26

    So-called zero-dimensional perovskites, such as Cs4PbBr6, promise outstanding emissive properties. However, Cs4PbBr6 is mostly prepared by melting of precursors that usually leads to a coformation of undesired phases. Here, we report a simple low-temperature solution-processed synthesis of pure Cs4PbBr6 with remarkable emission properties. We found that pure Cs4PbBr6 in solid form exhibits a 45% photoluminescence quantum yield (PLQY), in contrast to its three-dimensional counterpart, CsPbBr3, which exhibits more than 2 orders of magnitude lower PLQY. Such a PLQY of Cs4PbBr6 is significantly higher than that of other solid forms of lower-dimensional metal halide perovskite derivatives and perovskite nanocrystals. We attribute this dramatic increase in PL to the high exciton binding energy, which we estimate to be ∼353 meV, likely induced by the unique Bergerhoff–Schmitz–Dumont-type crystal structure of Cs4PbBr6, in which metal-halide-comprised octahedra are spatially confined. Our findings bring this class of perovskite derivatives to the forefront of color-converting and light-emitting applications.

  17. Interaction of pepsin-[C16mim]Br system: interfacial dilational rheology and conformational studies.

    Science.gov (United States)

    Huang, Tian; Cao, Chong; Liu, Zi-lin; Li, Yang; Du, Feng-pei

    2014-09-21

    The interfacial rheological property is closely related to the stabilities of foams and emulsions, yet there have been limited studies on the interaction between proteins with ionic liquid-type imidazolium surfactants at the decane-water interface as well as in the bulk. Herein, we investigated the interfacial and bulk properties of pepsin (PEP) and an ionic liquid (IL), 1-hexadecyl-3-methylimidazolium bromide, [C(16)mim]Br. The interfacial pressure and dilational rheology studies were performed to describe the formation of [C(16)mim]Br-pepsin complexes. The influence of the oscillating frequency and the bulk concentration of [C(16)mim]Br on the dilational properties were explored. The conformational changes were studied by monitoring the fluorescence and far UV-CD spectra. The results reveal that the globular structure of pepsin is one of the decisive factors controlling the nature of the interfacial film. The monotonous increase in the dilational elastic modulus of pepsin-[C(16)mim]Br solutions with the surface age indicates that no loops and tails had formed. Interestingly, with an increase in the concentration of [C(16)mim]Br, the εd-c curve first passes through a plateau value due to steric hindrance and the electrostatic barrier of already absorbed tenacious pepsin-[C(16)mim]Br complexes. With the further addition of [C(16)mim]Br, the remarkable decrease in dilational elastic modulus indicates that the compact structure is destroyed gradually. The results of the fluorescence spectra and far UV-CD spectra confirm that [C(16)mim]Br did not produce perceptible changes in pepsin at the concentrations studied in the dilational experiment. Possible schematic programs of the pepsin-[C(16)mim]Br interaction model at the interface and in bulk phase are proposed.

  18. Max Brödel: his art, legacy, and contributions to neurosurgery through medical illustration.

    Science.gov (United States)

    Patel, Smruti K; Couldwell, William T; Liu, James K

    2011-07-01

    Max Brödel is considered the father of modern medical illustration. This report reviews his contributions to neurosurgery as a medical illustrator. Max Brödel, a young artist from Leipzig, Germany, was hired at Johns Hopkins Hospital in 1894, where he illustrated an operative textbook of gynecology for Howard A. Kelly. Although Brödel did not have any formal medical training, he quickly acquired knowledge of anatomy, pathology, physiology, and surgery. Brödel's extraordinary illustrations were characterized by an aerial perspective that conveyed the surgeon's operative viewpoint and precise surgical anatomy. He masterfully incorporated tissue realism with cross-sectional anatomy to accentuate concepts while maintaining topographical accuracy. Brödel's reputation spread quickly and resulted in collaborations with prominent surgeons, such as Cushing, Halsted, and Dandy. Cushing, who also possessed artistic talent, became a pupil of Brödel and remained a very close friend. In 1911, Brödel was appointed the director of the Department of Art as Applied to Medicine at Johns Hopkins, the first academic department of its kind in the world. For the next several decades, he trained generations of renowned medical illustrators. Just as Osler, Halsted, and Cushing passed their skills and knowledge to future leaders of medicine and surgery, Brödel did the same for the field of medical illustration. The advancement of neurosurgical education has been greatly facilitated by Max Brödel's artistic contributions. His unique ability to synthesize art and medicine resulted in timeless illustrations that remain indispensable to surgeons. The art produced by his legacy of illustrators continues to flourish in neurosurgical literature today.

  19. Variations of the BrO/SO2 ratios from Tungurahua volcano, Ecuador

    Science.gov (United States)

    Warnach, Simon; Lübcke, Peter; Dinger, Florian; Bobrowski, Nicole; Hidalgo, Silvana; Arellano, Santiago; Battaglia, Jean; Galle, Bo; Hörmann, Christoph; Ruiz, Mario; Vogel, Leif; Wagner, Thomas; Platt, Ulrich

    2016-04-01

    The amount and composition of volcanic gas emissions can yield information about magmatic processes. Apart from the SO2 emission rate, which is used as a widespread tool in monitoring volcanoes, the molar ratio of BrO/SO2 in a volcanic plume has shown the potential for interpreting volcanic activity. The evaluation of long-term spectral data collected with UV-scanning spectrometers through the Network for Observation of Volcanic and Atmospheric Change (NOVAC) using the DOAS technique can help to obtain a better understanding of the BrO/SO2 molar ratio and its correlation to magmatic processes. BrO and SO2 emissions as well as the BrO/SO2 ratio have been successfully retrieved from NOVAC data at Nevado del Ruiz (Colombia), where a decrease of the BrO/SO2 ratio was observed prior to a large eruption. We apply this evaluation algorithm to determine the plume composition of Tungurahua volcano, Ecuador, which is part of NOVAC since 2007. Different from Nevado del Ruiz the retrieved column densities of SO2 and BrO at Tungurahua are typically more than a factor of two lower during the respective period of observation. In addition, changes in the volcanic activity appear on a smaller timescale, as Tungurahua displays a succession of activity and quiescence phases. In order to still obtain robust BrO/SO2 ratios at Tungurahua, it is necessary to improve the data evaluation as well as applying a more sophisticated scheme to calculate the BrO/SO2 ratio. By combining both methods we create a time series of the BrO/SO2 ratio for several eruptive phases between 2007 and 2014. The ratio shows values between 2 and 8 × 10-5. The variation of the BrO/SO2 ratio during these eruptive phases is compared to seismic data and volcanological phenomenological observations as well as satellite and ground based SO2 measurements. During several eruptive phases we observe an increase in the BrO/SO2 ratio on the transition from high explosive activity to low explosive activity. During the

  20. Nuclear import of transcription factor BR-C is mediated by its interaction with RACK1.

    Directory of Open Access Journals (Sweden)

    Daojun Cheng

    Full Text Available The transcription factor Broad Complex (BR-C is an early ecdysone response gene in insects and contains two types of domains: two zinc finger domains for the activation of gene transcription and a Bric-a-brac/Tramtrack/Broad complex (BTB domain for protein-protein interaction. Although the mechanism of zinc finger-mediated gene transcription is well studied, the partners interacting with the BTB domain of BR-C has not been elucidated until now. Here, we performed a yeast two-hybrid screen using the BTB domain of silkworm BR-C as bait and identified the receptor for activated C-kinase 1 (RACK1, a scaffolding/anchoring protein, as the novel partner capable of interacting with BR-C. The interaction between BR-C and RACK1 was further confirmed by far-western blotting and pull-down assays. Importantly, the disruption of this interaction, via RNAi against the endogenous RACK1 gene or deletion of the BTB domain, abolished the nuclear import of BR-C in BmN4 cells. In addition, RNAi against the endogenous PKC gene as well as phosphorylation-deficient mutation of the predicted PKC phosphorylation sites at either Ser373 or Thr406 in BR-C phenocopied RACK1 RNAi and altered the nuclear localization of BR-C. However, when BTB domain was deleted, phosphorylation mimics of either Ser373 or Thr406 had no effect on the nuclear import of BR-C. Moreover, mutating the PKC phosphorylation sites at Ser373 and Thr406 or deleting the BTB domain significantly decreased the transcriptional activation of a BR-C target gene. Given that RACK1 is necessary for recruiting PKC to close and phosphorylate target proteins, we suggest that the PKC-mediated phosphorylation and nuclear import of BR-C is determined by its interaction with RACK1. This novel finding will be helpful for further deciphering the mechanism underlying the role of BR-C proteins during insect development.

  1. Lyoluminescence in Ce3+ activated (KNa)Br phosphor for ionizing radiation dosimetry

    Indian Academy of Sciences (India)

    P M Bhujbal; S J Dhoble

    2012-06-01

    The lyoluminescence (LL) in -ray irradiated (KNa)Br : Ce3+ phosphors are reported in this paper. LL of (KNa)Br : Ce3+ have been recorded for different -ray doses. The nature of variations of LL peak intensities is found to be linear with -ray irradiation dose and LL peak intensity is found to be dependent on concentrations (0.1–10 mol%) of added Ce3+ ions in the (KNa)Br host lattice. Negligible fading in the prepared sample is observed.

  2. Phase topology of a NR/BR elastomer blend with active filler

    Directory of Open Access Journals (Sweden)

    Plavšić Milenko B.

    2003-01-01

    Full Text Available The relations between the structure and mechanical properties of a polymer blend of natural (NR and polybutadiene (BR rubber (i.e. a NR/BR blend with the weight ratio of the components 70/30 filled with active carbon black were analysed. The properties of the individual phases in the blend were resolved by modeling the stress-strain relationship according to the Bauer procedure for high extensions. The obtained results indicated that BR is the dispersed phase, having a higher modulus, which was also confirmed by the much better fit of the experimental data to the series type of phase coupling according to the Takanayagy theory.

  3. OpenCL parallel programming development cookbook

    CERN Document Server

    Tay, Raymond

    2013-01-01

    OpenCL Parallel Programming Development Cookbook will provide a set of advanced recipes that can be utilized to optimize existing code. This book is therefore ideal for experienced developers with a working knowledge of C/C++ and OpenCL.This book is intended for software developers who have often wondered what to do with that newly bought CPU or GPU they bought other than using it for playing computer games; this book is also for developers who have a working knowledge of C/C++ and who want to learn how to write parallel programs in OpenCL so that life isn't too boring.

  4. A comparative study of LaBr3(Ce(3+)) and CeBr3 based gamma-ray spectrometers for planetary remote sensing applications.

    Science.gov (United States)

    Kozyrev, A; Mitrofanov, I; Owens, A; Quarati, F; Benkhoff, J; Bakhtin, B; Fedosov, F; Golovin, D; Litvak, M; Malakhov, A; Mokrousov, M; Nuzhdin, I; Sanin, A; Tretyakov, V; Vostrukhin, A; Timoshenko, G; Shvetsov, V; Granja, C; Slavicek, T; Pospisil, S

    2016-08-01

    The recent availability of large volume cerium bromide crystals raises the possibility of substantially improving gamma-ray spectrometer limiting flux sensitivities over current systems based on the lanthanum tri-halides, e.g., lanthanum bromide and lanthanum chloride, especially for remote sensing, low-level counting applications or any type of measurement characterized by poor signal to noise ratios. The Russian Space Research Institute has developed and manufactured a highly sensitive gamma-ray spectrometer for remote sensing observations of the planet Mercury from the Mercury Polar Orbiter (MPO), which forms part of ESA's BepiColombo mission. The Flight Model (FM) gamma-ray spectrometer is based on a 3-in. single crystal of LaBr3(Ce(3+)) produced in a separate crystal development programme specifically for this mission. During the spectrometers development, manufacturing, and qualification phases, large crystals of CeBr3 became available in a subsequent phase of the same crystal development programme. Consequently, the Flight Spare Model (FSM) gamma-ray spectrometer was retrofitted with a 3-in. CeBr3 crystal and qualified for space. Except for the crystals, the two systems are essentially identical. In this paper, we report on a comparative assessment of the two systems, in terms of their respective spectral properties, as well as their suitability for use in planetary mission with respect to radiation tolerance and their propensity for activation. We also contrast their performance with a Ge detector representative of that flown on MESSENGER and show that: (a) both LaBr3(Ce(3+)) and CeBr3 provide superior detection systems over HPGe in the context of minimally resourced spacecraft and (b) CeBr3 is a more attractive system than LaBr3(Ce(3+)) in terms of sensitivities at lower gamma fluxes. Based on the tests, the FM has now been replaced by the FSM on the BepiColombo spacecraft. Thus, CeBr3 now forms the central gamma-ray detection element on the MPO spacecraft.

  5. A comparative study of LaBr3(Ce3+) and CeBr3 based gamma-ray spectrometers for planetary remote sensing applications

    Science.gov (United States)

    Kozyrev, A.; Mitrofanov, I.; Owens, A.; Quarati, F.; Benkhoff, J.; Bakhtin, B.; Fedosov, F.; Golovin, D.; Litvak, M.; Malakhov, A.; Mokrousov, M.; Nuzhdin, I.; Sanin, A.; Tretyakov, V.; Vostrukhin, A.; Timoshenko, G.; Shvetsov, V.; Granja, C.; Slavicek, T.; Pospisil, S.

    2016-08-01

    The recent availability of large volume cerium bromide crystals raises the possibility of substantially improving gamma-ray spectrometer limiting flux sensitivities over current systems based on the lanthanum tri-halides, e.g., lanthanum bromide and lanthanum chloride, especially for remote sensing, low-level counting applications or any type of measurement characterized by poor signal to noise ratios. The Russian Space Research Institute has developed and manufactured a highly sensitive gamma-ray spectrometer for remote sensing observations of the planet Mercury from the Mercury Polar Orbiter (MPO), which forms part of ESA's BepiColombo mission. The Flight Model (FM) gamma-ray spectrometer is based on a 3-in. single crystal of LaBr3(Ce3+) produced in a separate crystal development programme specifically for this mission. During the spectrometers development, manufacturing, and qualification phases, large crystals of CeBr3 became available in a subsequent phase of the same crystal development programme. Consequently, the Flight Spare Model (FSM) gamma-ray spectrometer was retrofitted with a 3-in. CeBr3 crystal and qualified for space. Except for the crystals, the two systems are essentially identical. In this paper, we report on a comparative assessment of the two systems, in terms of their respective spectral properties, as well as their suitability for use in planetary mission with respect to radiation tolerance and their propensity for activation. We also contrast their performance with a Ge detector representative of that flown on MESSENGER and show that: (a) both LaBr3(Ce3+) and CeBr3 provide superior detection systems over HPGe in the context of minimally resourced spacecraft and (b) CeBr3 is a more attractive system than LaBr3(Ce3+) in terms of sensitivities at lower gamma fluxes. Based on the tests, the FM has now been replaced by the FSM on the BepiColombo spacecraft. Thus, CeBr3 now forms the central gamma-ray detection element on the MPO spacecraft.

  6. First observation of the decay Bs --> Ds K and measurement of the ratio of branching fractions Br(Bs --> DsK)/Br(Bs --> Ds pi)

    CERN Document Server

    Abulencia, A; Adelman, J; Akimoto, T; Albrow, M G; Alvarez Gonzalez, B; Amerio, S; Amidei, D; Anastassov, A; Annovi, A; Antos, J; Apollinari, G; Apresyan, A; Arisawa, T; Artikov, A; Ashmanskas, W; Attal, A; Aurisano, A; Azfar, F; Azzurri, P; Badgett, W; Barbaro-Galtieri, A; Barnes, V E; Barnett, B A; Bartsch, V; Bauer, G; Beauchemin, P H; Bedeschi, F; Bednar, P; Beecher, D; Behari, S; Bellettini, G; Bellinger, J; Benjamin, D; Beretvas, A; Beringer, J; Bhatti, A; Binkley, M; Bisello, D; Bizjak, I; Blair, R E; Blocker, C; Blumenfeld, B; Bocci, A; Bodek, A; Boisvert, V; Bölla, G; Bortoletto, D; Boudreau, J; Boveia, A; Brau, B; Bridgeman, A; Brigliadori, L; Bromberg, C; Brubaker, E; Budagov, Yu; Budd, H S; Budd, S; Burkett, K; Busetto, G; Bussey, P; Buzatu, A; Byrum, K L; Cabrera, S; Calancha, C; Campanelli, M; Campbell, M; Canelli, F; Canepa, A; Carlsmith, D; Carosi, R; Carrillo, S; Carron, S; Casal, B; Casarsa, M; Castro, A; Catastini, P; Cauz, D; Cavaliere, V; Cavalli-Sforza, M; Cerri, A; Cerrito, L; Chang, S H; Chen, Y C; Chertok, M; Chiarelli, G; Chlachidze, G; Chlebana, F; Cho, K; Chokheli, D; Chou, J P; Choudalakis, G; Chuang, S H; Chung, K; Chung, W H; Chung, Y S; Ciobanu, C I; Ciocci, M A; Clark, A; Clark, D; Compostella, G; Convery, M E; Conway, J; Copic, K; Cordelli, M; Cortiana, G; Cox, D J; Crescioli, F; Cuenca-Almenar, C; Cuevas-Maestro, J; Culbertson, R; Cully, J C; Dagenhart, D; Datta, M; Davies, T; De Barbaro, P; De Cecco, S; Deisher, A; De Lorenzo, G; Dell'Orso, Mauro; Deluca, C; Demortier, L; Deng, J; Deninno, M; Derwent, P F; di Giovanni, G P; Dionisi, C; Di Ruzza, B; Dittmann, J R; D'Onofrio, M; Donati, S; Dong, P; Donini, J; Dorigo, T; Dube, S; Efron, J; Elagin, A; Erbacher, R; Errede, D; Errede, S; Eusebi, R; Fang, H C; Farrington, S; Fedorko, W T; Feild, R G; Feindt, M; Fernández, J P; Ferrazza, C; Field, R; Flanagan, G; Forrest, R; Franklin, M; Freeman, J C; Furic, I; Gallinaro, M; Galyardt, J; Garberson, F; García, J E; Garfinkel, A F; Genser, K; Gerberich, H; Gerdes, D; Gessler, A; Giagu, S; Giakoumopoulou, V; Giannetti, P; Gibson, K; Gimmell, J L; Ginsburg, C M; Giokaris, N; Giordani, M; Giromini, P; Giunta, M; Giurgiu, G; Glagolev, V; Glenzinski, D; Gold, M; Goldschmidt, N; Golossanov, A; Gómez, G; Gómez-Ceballos, G; Goncharov, M; González, O; Gorelov, I; Goshaw, A T; Goulianos, K; Gresele, A; Grinstein, S; Grosso-Pilcher, C; Group, R C; Grundler, U; Guimarães da Costa, J; Gunay-Unalan, Z; Haber, C; Hahn, K; Hahn, S R; Halkiadakis, E; Han, B Y; Han, J Y; Handler, R; Happacher, F; Hara, K; Hare, D; Hare, M; Harper, S; Harr, R F; Harris, R M; Hartz, M; Hatakeyama, K; Hauser, J; Hays, C; Heck, M; Heijboer, A; Heinemann, B; Heinrich, J; Henderson, C; Herndon, M; Heuser, J; Hewamanage, S; Hidas, D; Hill, C S; Hirschbuehl, D; Höcker, A; Hou, S; Houlden, M; Hsu, S C; Huffman, B T; Hughes, R E; Husemann, U; Huston, J; Incandela, J; Introzzi, G; Iori, M; Ivanov, A; James, E; Jayatilaka, B; Jeon, E J; Jha, M K; Jindariani, S; Johnson, W; Jones, M; Joo, K K; Jun, S Y; Jung, J E; Junk, T R; Kamon, T; Kar, D; Karchin, P E; Kato, Y; Kephart, R; Keung, J; Khotilovich, V; Kilminster, B; Kim, D H; Kim, H S; Kim, J E; Kim, M J; Kim, S B; Kim, S H; Kim, Y K; Kimura, N; Kirsch, L; Klimenko, S; Knuteson, B; Ko, B R; Koay, S A; Kondo, K; Kong, D J; Konigsberg, J; Korytov, A; Kotwal, A V; Kreps, M; Kroll, J; Krop, D; Krumnack, N; Kruse, M; Krutelyov, V; Kubo, T; Kuhr, T; Kulkarni, N P; Kurata, M; Kusakabe, Y; Kwang, S; Laasanen, A T; Lami, S; Lammel, S; Lancaster, M; Lander, R L; Lannon, K; Lath, A; Latino, G; Lazzizzera, I; LeCompte, T; Lee, E; Lee, H S; Lee, S W; Leone, S; Lewis, J D; Lin, C S; Linacre, J; Lindgren, M; Lipeles, E; Lister, A; Litvintsev, D O; Liu, C; Liu, T; Lockyer, N S; Loginov, A; Loreti, M; Lovas, L; Lu, R S; Lucchesi, D; Lueck, J; Luci, C; Lujan, P; Lukens, P; Lungu, G; Lyons, L; Lys, J; Lysak, R; Lytken, E; Mack, P; MacQueen, D; Madrak, R; Maeshima, K; Makhoul, K; Mäki, T; Maksimovic, P; Malde, S; Malik, S; Manca, G; Manousakis-Katsikakis, A; Margaroli, F; Marino, C; Marino, C P; Martin, A; Martin, V; Martínez, M; Martinez-Ballarin, R; Maruyama, T; Mastrandrea, P; Masubuchi, T; Mattson, M E; Mazzanti, P; McFarland, K S; McIntyre, P; McNulty, R; Mehta, A; Mehtälä, P; Menzione, A; Merkel, P; Mesropian, C; Miao, T; Miladinovic, N; Miller, R; Mills, C; Milnik, M; Mitra, A; Mitselmakher, G; Miyake, H; Moggi, N; Moon, C S; Moore, R; Morello, M J; Morlok, J; Movilla-Fernández, P A; Mülmenstädt, J; Mukherjee, A; Müller, T; Mumford, R; Murat, P; Mussini, M; Nachtman, J; Nagai, Y; Nagano, A; Naganoma, J; Nakamura, K; Nakano, I; Napier, A; Necula, V; Neu, C; Neubauer, M S; Nielsen, J; Nodulman, L; Norman, M; Norniella, O; Nurse, E; Oakes, L; Oh, S H; Oh, Y D; Oksuzian, I; Okusawa, T; Orava, R; Österberg, K; Pagan Griso, S; Pagliarone, C; Palencia, E; Papadimitriou, V; Papaikonomou, A; Paramonov, A A; Parks, B; Pashapour, S; Patrick, J; Pauletta, G; Paulini, M; Paus, C; Pellett, D E; Penzo, Aldo L; Phillips, T J; Piacentino, G; Pianori, E; Pinera, L; Pitts, K; Plager, C; Pondrom, L; Poukhov, O; Pounder, N; Prakoshyn, F; Pronko, A; Proudfoot, J; Ptohos, F; Pueschel, E; Punzi, G; Pursley, J; Rademacker, J; Rahaman, A; Ramakrishnan, V; Ranjan, N; Redondo, I; Reisert, B; Rekovic, V; Renton, P B; Rescigno, M; Richter, S; Rimondi, F; Ristori, L; Robson, A; Rodrigo, T; Rodríguez, T; Rogers, E; Rolli, S; Roser, R; Rossi, M; Rossin, R; Roy, P; Ruiz, A; Russ, J; Rusu, V; Saarikko, H; Safonov, A; Sakumoto, W K; Salto, O; Santi, L; Sarkar, S; Sartori, L; Sato, K; Savoy-Navarro, A; Scheidle, T; Schlabach, P; Schmidt, A; Schmidt, E E; Schmidt, M A; Schmidt, M P; Schmitt, M; Schwarz, T; Scodellaro, L; Scott, A L; Scribano, A; Scuri, F; Sedov, A; Seidel, S; Seiya, Y; Semenov, A; Sexton-Kennedy, L; Sfyrla, A; Shalhout, S Z; Shapiro, M D; Shears, T G; Shepard, P F; Sherman, D; Shimojima, M; Shiraishi, S; Shochet, M; Shon, Y; Shreyber, I; Sidoti, A; Sinervo, P; Sisakian, A; Slaughter, A J; Slaunwhite, J; Sliwa, K; Smith, J R; Snider, F D; Snihur, R; Soha, A; Somalwar, S; Sorin, V; Spalding, J; Spreitzer, T; Squillacioti, P; Stanitzki, M; Saint-Denis, R; Stelzer, B; Stelzer-Chilton, O; Stentz, D; Strologas, J; Stuart, D; Suh, J S; Sukhanov, A; Suslov, I; Suzuki, T; Taffard, A; Takashima, R; Takeuchi, Y; Tanaka, R; Tecchio, M; Teng, P K; Terashi, K; Thom, J; Thompson, A S; Thompson, G A; Thomson, E; Tipton, P; Tiwari, V; Tkaczyk, S; Toback, D; Tokar, S; Tollefson, K; Tomura, T; Tonelli, D; Torre, S; Torretta, D; Totaro, P; Tourneur, S; Tu, Y; Turini, N; Ukegawa, F; Vallecorsa, S; Van Remortel, N; Varganov, A; Vataga, E; Vázquez, F; Velev, G; Vellidis, C; Veszpremi, V; Vidal, M; Vidal, R; Vila, I; Vilar, R; Vine, T; Vogel, M; Volobuev, I; Volpi, G; Würthwein, F; Wagner, P; Wagner, R G; Wagner, R L; Wagner-Kuhr, J; Wagner, W; Wakisaka, T; Wallny, R; Wang, S M; Warburton, A; Waters, D; Weinberger, M; Wester, W C; Whitehouse, B; Whiteson, D; Wicklund, A B; Wicklund, E; Williams, G; Williams, H H; Wilson, P; Winer, B L; Wittich, P; Wolbers, S; Wolfe, C; Wright, T; Wu, X; Wynne, S M; Xie, S; Yagil, A; Yamamoto, K; Yamaoka, J; Yang, U K; Yang, Y C; Yao, W M; Yeh, G P; Yoh, J; Yorita, K; Yoshida, T; Yu, G B; Yu, I; Yu, S S; Yun, J C; Zanello, L; Zanetti, A; Zaw, I; Zhang, X; Zheng, Y; Zucchelli, S

    2008-01-01

    A combined mass and particle identification fit is used to make the first observation of the decay Bs --> Ds K and measure the branching fraction of Bs --> Ds K relative to Bs --> Ds pi. This analysis uses 1.2 fb^-1 integrated luminosity of pbar-p collisions at sqrt(s) = 1.96 TeV collected with the CDF II detector at the Fermilab Tevatron collider. We observe a Bs --> Ds K signal with a statistical significance of 8.1 sigma and measure Br(Bs --> Ds K)/Br(Bs --> Ds pi) = 0.097 +- 0.018(stat) +- 0.009(sys).

  7. File list: InP.Brs.10.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available InP.Brs.10.AllAg.SK-BR-3 hg19 Input control Breast SK-BR-3 SRX750675,SRX155756,SRX4...69109 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/InP.Brs.10.AllAg.SK-BR-3.bed ...

  8. File list: InP.Brs.20.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available InP.Brs.20.AllAg.SK-BR-3 hg19 Input control Breast SK-BR-3 SRX750675,SRX155756,SRX4...69109 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/InP.Brs.20.AllAg.SK-BR-3.bed ...

  9. File list: InP.Brs.05.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available InP.Brs.05.AllAg.SK-BR-3 hg19 Input control Breast SK-BR-3 SRX750675,SRX155756,SRX4...69109 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/InP.Brs.05.AllAg.SK-BR-3.bed ...

  10. File list: InP.Brs.50.AllAg.SK-BR-3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available InP.Brs.50.AllAg.SK-BR-3 hg19 Input control Breast SK-BR-3 SRX750675,SRX469109,SRX1...55756 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/assembled/InP.Brs.50.AllAg.SK-BR-3.bed ...

  11. Analysis of satellite-derived Arctic tropospheric BrO columns in conjunction with aircraft measurements during ARCTAS and ARCPAC

    Directory of Open Access Journals (Sweden)

    S. Choi

    2011-09-01

    Full Text Available We derive estimates of tropospheric BrO column amounts during two Arctic field campaigns in 2008 using information from the satellite UV nadir sensors Ozone Monitoring Instrument (OMI and the second Global Ozone Monitoring Experiment (GOME-2 as well as estimates of stratospheric BrO columns from a model simulation. The sensitivity of the satellite-derived tropospheric BrO columns to various parameters is investigated using a radiative transfer model. We conduct a comprehensive analysis of satellite-derived tropospheric BrO columns including a detailed comparison with aircraft in-situ observations of BrO and related species obtained during the field campaigns. In contrast to prior expectation, tropospheric BrO, when present, existed over a broad range of altitudes. Our results show reasonable agreement between tropospheric BrO columns derived from the satellite observations and columns found using aircraft in-situ BrO. After accounting for the stratospheric contribution to total BrO column, several events of rapid BrO activation due to surface processes in the Arctic are apparent in both the OMI and GOME-2 based tropospheric columns. The wide orbital swath of OMI allows examination of the evolution of tropospheric BrO on about hourly time intervals near the pole. Low pressure systems, strong surface winds, and high planetary boundary layer heights are associated with the observed tropospheric BrO activation events.

  12. Novel Cl- currents elicited by follicle stimulating hormone and acetylcholine in follicle-enclosed Xenopus oocytes

    Science.gov (United States)

    1993-01-01

    Voltage-clamp techniques were used to study the membrane currents elicited by follicle stimulating hormone (FSH) and acetylcholine (ACh) in follicle-enclosed oocytes of Xenopus laevis (follicles). Both agonists caused complex responses that were more evident when the follicles were in hypotonic Ringer solution (HR; 190.4 mosM). In this medium, currents activated by FSH regularly showed three phases whereas currents activated by ACh displayed three to six phases. At a holding potential of -60 mV, FSH, and ACh responses involved combinations of inward and outward currents. Both FSH and ACh responses included a slow smooth inward component that was associated with an increase in membrane conductance, mainly to Cl- (S(in)). This current was strongly dependent on the osmolarity of the external solution: an increase in osmolarity of the HR solution of 18-20 mosM caused a 50% decrease in S(in). In contrast, a fast and transient Cl- current (F(in)) specifically elicited by ACh was not dependent on osmolarity. Both, F(in) and S(in) currents required the presence of follicular cells, since defolliculation using three different methods abolished all the response to FSH and at least four components of the ACh responses. The membrane channels carrying F(in) and oscillatory Cl- currents elicited by stimulation of ACh or serum receptors, were much more permeable to I- and Br- than Cl-, whereas S(in) channels were equally permeable to these anions. Unlike the oscillatory Cl- currents generated in the oocyte itself, S(in) and F(in) currents in follicle-enclosed oocytes were not abolished by chelation of intracellular Ca2+, either with EGTA or BAPTA, which suggests that intracellular Ca2+ does not play a critical role in the activation of these currents. Our experiments show that S(in) and F(in) currents are quite distinct from the previously characterized oscillatory Cl- responses of oocytes. Moreover, the results strongly suggest that the FSH and ACh receptors, the Cl- channels

  13. Structure of magnesium zinc tetrachloride hexahydrate MgZnCl sub 4. 6H sub 2 O

    Energy Technology Data Exchange (ETDEWEB)

    Duhlev, R. (Bulgarian Academy of Sciences, Sofia (Bulgaria). Inst. of General and Inorganic Chemistry); Macicek, J. (Bulgarian Academy of Sciences, Sofia (Bulgaria). Inst. of Applied Mineralogy)

    1991-08-15

    Hexaaquamagnesium tetrachlorozincate, (Mg(H{sub 2}O){sub 6})(ZnCl{sub 4}), M{sub r}=339.59, triclinic, Panti 1, a=6.562 (1), b=6.597 (1), c=14.101 (1) A, {alpha}=88.63 (1), {beta}=89.43 (1), {gamma}=84.83 (1){sup 0}, V=607.7 (5) A{sup 3}, Z=2, D{sub x}=1.86 Mg m{sup -3} MoK{alpha} radiation, {lambda}=0.71073 A, {mu}=3.00 mm{sup -1}, F(000)=340, T=290 K, R=0.029 ({omega}R=0.031) for 2585 unique observed (I>3{sigma}(I)) reflections. The structure consists of Mg(H{sub 2}O){sub 6}{sup 2+} octahedra and ZnCl{sub 4}{sup 2-} tetrahedra linked together by O-H...Cl hydrogen bonds and packed in a CsCl-like lattice. A comparison is made between the structures of MZnX{sub 4}.nH{sub 2}O compounds (M=Mg, Ca, Mn; X=Cl, Br; n=5, 6, 7). The correlation found between the number of water molecules (n) and the ratio of the radius of the complex cation to the radius of the complex anion is explained. (orig.).

  14. On Sensitivity of HE CL-20

    Institute of Scientific and Technical Information of China (English)

    Yu. V. Sheikov; L. A. Andrievskikh; V. G. Vasipenko; S. A. Vakhmistrov; N. N. Zhbanova; V. B. Kosolapov; L.V.Fomicheva

    2004-01-01

    @@ 1 Introduction Recently a series of publications appeared in literature devoted to study of properties of hexanitrohexaazaisowurtzitan( CL-20), which is considered as an explosive with performance higher than that of HMX, and which has moderate sensitivity[1].

  15. FeCl3 catalyzed diarylmethanes formations

    Institute of Scientific and Technical Information of China (English)

    Zhong Xian Li; Zheng Duan; Yang Jie Wu

    2009-01-01

    Under mild condition,using FeCl3 as catalyst,a series of functionalized diarylmethanes were prepared efficiently from the reactions of arenes with paraformaldehyde.This catalytic system is not sensitive to air and moisture.

  16. LatticeQCD using OpenCL

    CERN Document Server

    Bach, Matthias; Pinke, Christopher; Schäfer, Christian; Zeidlewicz, Lars

    2011-01-01

    We report on our implementation of LatticeQCD applications using OpenCL. We focus on the general concept and on distributing different parts on hybrid systems, consisting of both CPUs (Central Processing Units) and GPUs (Graphic Processing Units).

  17. Problems of contamination in 36Cl studies

    Science.gov (United States)

    Bird, J. R.; Shahgholi, N.; Jenkinson, A.; Smith, A.; Fifield, L. K.; Ophel, T.; Allan, G.

    1990-12-01

    The joint ANSTO/ANU 36Cl program has now measured more than 700 samples from many different locations. During the course of this work, a variety of contamination problems have affected a small number of results which have provided valuable information on the effects of ion source cross-talk, sample preparation and storage procedures and sources of high- 36Cl material. A sample of Weeks Island halite is processed along with every batch of field samples and the observed ratio provides a clear distinction between normal batches and those subject to contamination. Over three years, the long-term average ratio of {36Cl}/{Cl} for normal halite samples is (1 ± 1) × 10 -15. The sample handling procedures developed during the course of this work provide a useful guide to the techniques that must be used to achieve the sensitivity limits which are potentially available using AMS.

  18. Equations for calculation of NaCl/( NaCl + CaCl2 ) ratios and salinities from hydrohalite-melting and ice-melting temperatures in the H2O-NaCl-CaCl2 system%利用H2O-NaCl-CaCl2体系水盐化合物和冰的融化温度计算NaCl/(NaCl+CaCl2)比值和盐度的方程

    Institute of Scientific and Technical Information of China (English)

    Guoxiang Chi; Pei Ni

    2007-01-01

    The composition of fluid inclusions in the H2O-NaCl-CaCl2 system has been generally graphically estimated using the melting temperatures of hydrohalite ( Tm-HH ) and ice ( Tm-ice ). Here we present two equations that can be used to calculate the relative proportion of NaCl ( i. e. , NaCt/[ NaCl + CaCl2 ], or XNaCl) and the total salinity ( i. e. , NaCl + CaCl2, wt% ) for fluid inclusions with ice as the last melting phase. XNaCl can be calculated from Tm-HH using the following equation:y= ( a + bx)-1/c where y is XNaCl, x is Tm-HH, a =0. 33124402, b = -0.031518028, and c =0. 22932736. In the cases where only Tm-ice is measured and Tm-HH is not known, Tm-ice can be used as the maximum possible Tm-HH to calculate the maximum value of XNaCl using the above equation. In these cases, the following equation can be used to calculate the maximum total salinity: y = (a +bx +cx2) -1 where y is salinity, x is Tm-HH, a = 0. 057184817, b = 0. 00078565757, and c = 5. 7262766E-6. Because the isothems in the field of ice are sub-parallel to the NaCl-CaCl2 binary side in the H2O-NaCl-CaCl2 ternary system, the errors in salinity calculation introduced by the above approximation are small ( less than 2 wt% ). A Windows program for calculation of XNacl and salinity is available at: http ://uregina. ca/~ chiguox.

  19. OpenCL programming using Python syntax

    OpenAIRE

    Massimo Di Pierro

    2013-01-01

    We describe ocl, a Python library built on top of p yOpenCL and numpy. It allows programming GPU devices using Python. Python functions which ar e marked up using the provided decorator, are converted into C99/OpenCL and compil ed using the JIT at runtime. This approach lowers the barrier to entry to programming GPU devices since it requires only Python syntax and no external compilation or linkin g steps. The resulting Pyth...

  20. New modulated design and synthesis of chiral CuII/SnIV bimetallic potential anticancer drug entity: In vitro DNA binding and pBR322 DNA cleavage activity

    Science.gov (United States)

    Tabassum, Sartaj; Sharma, Girish Chandra; Arjmand, Farukh

    2012-05-01

    A new chiral ligand scaffold L derived from (R)-2-amino-2-phenyl ethanol and diethyl oxalate was isolated and thoroughly characterized by various spectroscopic methods. The ligand L was allowed to react with CuCl2·2H2O and NiCl2·6H2O to achieve monometallic complexes 1 and 2, respectively. Subsequently modulation of 1 and 2 was carried out in the presence of SnCl4·5H2O to obtain heterobimetallic potential drug candidates 3 and 4 possessing (CuII/SnIV and NiII/SnIV) metallic cores, respectively and characterized by elemental analysis and spectroscopic data including 1H, 13C and 119Sn NMR in case of 3 and 4. In vitro DNA binding studies revealed that complex 3 avidly binds to DNA as quantified by Kb and Ksv values. Complex 3 exhibits a remarkable DNA cleavage activity (concentration dependent) with pBR322 DNA and the cleavage activity of 3 was significantly enhanced in the presence of activators and follows the order H2O2 > Asc > MPA > GSH. Complex 3 cleave pBR322 DNA via hydrolytic pathway and accessible to major groove of DNA.

  1. Nomenclatural notes on the Eurytomids (Chalcidoidea: Eurytomidae) described by Jean Brèthes housed in Museo Argentino de Ciencias Naturales "Bernardino Rivadavia".

    Science.gov (United States)

    Gates, Michael W

    2014-04-16

    Ten Eurytomidae (Hymenoptera) parasitic wasp species described by Jean Brèthes and deposited in the Museo Argentino de Ciencias Naturales in Buenos Aires are treated and their nomenclature stabilized. The condition of the type material is described. Lectotypes are designated for Decatoma cecidosiphaga Brèthes, Prodecatoma parodii Brèthes, Eudecatoma opposita Brèthes, and Eurytoma caridei Brèthes. One new generic synonymy, Xanthosomodes Brèthes with Tetramesa Walker, n. syn., and five new combinations are proposed: Tetramesa albiangulata (Brèthes), n. comb.; Phylloxeroxenus caridei (Brèthes), n. comb.; Aximopsis vulgata (Brèthes), n. comb.; Proseurytoma parodii (Brèthes), n. comb.; and Bruchophagus opposita (Brèthes), n. comb. Sycophila paranensis Brèthes is declared incertae sedis.

  2. Photodegradation of Acid Violet 7 with AgBr-ZnO under highly alkaline conditions.

    Science.gov (United States)

    Krishnakumar, B; Swaminathan, M

    2012-12-01

    The photocatalytic activity of AgBr-ZnO was investigated for the degradation of Acid Violet 7 (AV 7) in aqueous solution using UV-A light. AgBr-ZnO is found to be more efficient than commercial ZnO and prepared ZnO at pH 12 for the mineralization of AV 7. The effects of operational parameters such as the amount of photocatalyst, dye concentration, initial pH on photo mineralization have been analyzed. Expect oxone, other oxidants decrease the degradation efficiency. Addition of metal ions and anions decrease the degradation efficiency of AgBr-ZnO significantly. The mineralization of AV 7 has also been confirmed by COD measurements. The mechanism of degradation by AgBr-ZnO is proposed to explain its higher activity under UV light. The catalyst is found to be reusable.

  3. Eesti ajaloo kotkaperspektiivist : minu vaidlus Brüggermanniga / Jaan Undusk

    Index Scriptorium Estoniae

    Undusk, Jaan, 1958-

    2002-01-01

    Märkusi Jaan Unduski "metahistooriliste" zhestide kohta, varasema eestikeelse kirjanduse seotusest baltisaksa kirjandusega. Artiklist - Brüggemann, Karl. Rahvusliku vaenlasekuju demontaazhist ehk Carl Schirren kui Eesti iseseisvuse rajaja? // Tuna, 2002, nr. 3, lk. 93-98

  4. Characteristic of Absorption Heat Transfer using LiBr+LiI Solution

    Science.gov (United States)

    Tsujimori, Atsushi; Ozaki, Eiichi; Nakao, Kazushige

    LiBr-H20 absorption chiller is widely used in Japan, and many research have been made for absorption characteristic in terms of enhancing heat transfer. Another study have been performed for widening working range with higher crystallization limits, and it was reported that adding LiI salt to LiBr-H20 working fluid provide about 5 [mass%] higher crystallization limit under the condition of absorption pressure range. It is necessary to reveal absorption heat transfer performance to utilize this working fluid pair for absorption chiller. In this study absorption heat transfer characteristic was investigated for horizontal and vertical tube. As a result, it was found that heat transfer coefficient increased as mass flow rate of solution increased and mass concentration of solution decrease and that these characteristic were almost the same as LiBr solution, though this solution gave slightly less heat transfer coefficient than LiBr solution.

  5. Longpath DOAS observations of surface BrO at Summit, Greenland

    Directory of Open Access Journals (Sweden)

    J. Stutz

    2011-09-01

    Full Text Available Reactive halogens, and in particular bromine oxide (BrO, have frequently been observed in regions with large halide reservoirs, for example during bromine catalyzed coastal polar ozone depletion events. Much less is known about the presence and impact of reactive halogens in areas without obvious halide reservoirs, such as the polar ice sheets or continental snow. <br>> We report the first LP-DOAS measurements of BrO at Summit research station in the center of the Greenland ice sheet at an altitude of 3200 m. BrO mixing ratios in May 2007 and June 2008 were typically between 1–3 pmol mol−1, with maxima of up to 5 pmol mol−1. These measurements unequivocally show that halogen chemistry is occurring in the remote Arctic, far from known bromine reservoirs, such as the ocean. During periods when FLEXPART retroplumes show that airmasses resided on the Greenland ice sheet for 3 or more days, BrO exhibits a clear diurnal variation, with peak mixing ratios of up to 3 pmol mol−1 in the morning and at night. The diurnal cycle of BrO can be explained by a changing boundary layer height combined with photochemical formation of reactive bromine driven by solar radiation at the snow surface. The shallow stable boundary layer in the morning and night leads to an accumulation of BrO at the surface, leading to elevated BrO despite the expected smaller release from the snowpack during these times of low solar radiation. During the day when photolytic formation of reactive bromine is expected to be highest, efficient mixing into a deeper neutral boundary layer leads to lower BrO mixing ratios than during mornings and nights. <br>> The extended period of contact with the Greenland snowpack combined with the diurnal profile of BrO, modulated by boundary layer height, suggests that photochemistry in the snow is a significant source of BrO measured at Summit during the 2008 experiment. In addition, a rapid transport event

  6. Longpath DOAS observations of surface BrO at Summit, Greenland

    Directory of Open Access Journals (Sweden)

    J. Stutz

    2011-02-01

    Full Text Available Reactive halogens, and in particular bromine oxide (BrO, have frequently been observed in regions with large halide reservoirs, for example during bromine catalyzed coastal polar ozone depletion events. Much less is known about the presence and impact of reactive halogens in areas without obvious halide reservoirs, such as the polar ice sheets or continental snow. <br>> We report the first LP-DOAS measurements of BrO at Summit research station in the center of the Greenland ice sheet at an altitude of 3200 m. BrO mixing ratios in May 2007 and June 2008 were typically between 1–3 pmol mol−1, with maxima of up to 5 pmol mol−1. These measurements unequivocally show that halogen chemistry is occurring in the remote Arctic, far from known bromine reservoirs, such as the ocean. During periods when FLEXPART retroplumes show that airmasses resided on the Greenland ice sheet for 3 or more days, BrO exhibits a clear diurnal variation, with peak mixing ratios of up to 3 pmol mol−1 in the morning and at night. The diurnal cycle of BrO can be explained by a changing boundary layer height combined with photochemical formation of reactive bromine driven by solar radiation at the snow surface. The shallow stable boundary in the morning and night leads to an accumulation of BrO at the surface, leading to elevated BrO despite the expected smaller release from the snowpack during these times of low solar radiation. During the day when photolytic formation of reactive bromine is expected to be highest, efficient mixing into a deeper neutral boundary layer leads to lower BrO mixing ratios than during mornings and nights. <br>> The extended period of contact with the Greenland snowpack combined with the diurnal profile of BrO, modulated by boundary layer height, suggests that photochemistry in the snow is a significant source of BrO measured at Summit during the 2008 experiment. In addition, a rapid transport event on 4

  7. [Memel als Brücke zu den baltischen Ländern] / Ralph Tuchtenhagen

    Index Scriptorium Estoniae

    Tuchtenhagen, Ralph, 1961-

    2014-01-01

    Arvustus: Memel als Brücke zu den baltischen Ländern. Kulturgeschichte Klaipedas vom Mittelalter bis ins 20. Jahrhundert. (Tagungsberichte der Historischen Kommission für ost- und westpreussische Landesforschung. Bd. 26)

  8. Kallas valmistus Brüsselis voliniku tööks / Ahto Lobjakas

    Index Scriptorium Estoniae

    Lobjakas, Ahto, 1970-

    2004-01-01

    Siim Kallas kohtus Brüsselis Euroopa Komisjoni presidendi Romano Prodi ning komisjoni volinikega. Suure tõenäosusega saab Kallas oma juhendajaks ettevõtluse ja infoühiskonna valdkonnaga tegeleva Erkki Liikaneni

  9. Estudo comparativo das uniões bráquete-resina-esmalte; bráquete-resina-cobre-alumínio; bráquete-resina-níquel-cromo; bráquete-resina-porcelana, mediante testes de cisalhamento utilizando as resinas enforce e concise

    OpenAIRE

    Nícolas Zaragoza Velásquez

    1998-01-01

    O objetivo deste trabalho foi avaliar a resistência às uniões bráquete-resina-esmalte, bráquete-resina-níquel-cromo, bráquete-resina-cobre-alumínio e bráquete-resina-porcelana utilizando o Sistema Adesivo Universal EnForce e a resina Concise Ortodôntico, através de ensaios de cisalhamento. Para tanto, foram confeccionados corpos de prova nas ligas de níquel-cromo, cobre-alumínio, porcelana, e como grupo controle foram utilizados 20 pré-molares. Estes receberam condicionamento com ácido fosfór...

  10. Muotinäytöksestä brändiksi? : Aurelian kasvutarina

    OpenAIRE

    Antikainen, Tiina

    2015-01-01

    Opinnäytetyössä käsiteltiin Savonia-ammattikorkeakoulun vaatetusmuotoilun opiskelijoiden Aurelia-muotinäytöksen brändäämistä ja markkinointia vaatetusmuotoilun opiskelijan näkökulmasta. Työssä käsiteltiin brändäyksen keskeisiä käsitteitä ja brändin rakennuksen vaiheita, sekä analysoitiin muotinäytös Aurelia-brändiä näiden pohjalta. Työssä myös analysoitiin vuosien 2012-2015 näytösprojekteja käyttäen apuna sisällön analyysiä sekä haastatteluja. Asiantuntijapalautetta opinnäytetyöstä pyydettiin...

  11. The calculation of some gamma shielding parameters for semiconductor CsPbBr3

    Science.gov (United States)

    Oto, Berna; Gulebaglan, Sinem Erden; Kanberoglu, Gulsah Saydan

    2017-02-01

    Recently, researchers produced perovskites structures used in optoelectronic devices as substrates, sensors. CsPbBr3 crystal is found in the cubic perovskite structure and its space group is Pm-3m. CsPbBr3 is a developing material for detection of X- and γ-ray radiations and the knowledge of the attenuation parameters of CsPbBr3 crystal is important. In this study, some photon shielding parameters such as mass attenuation coefficient (μρ), effective atomic number (Zeff) and electron density (Nel) have been investigated for CsPbBr3 compound. The theoretical values of μρ have been calculated in the energy range from 1 keV to 100 GeV using WinXCom computer code and these values have been used in order to calculate the values of Zeff and Nel in the same energy range.

  12. Best Western - tuntud ja tunnustatud ülemaailmne hotelliketi bränd

    Index Scriptorium Estoniae

    2012-01-01

    1946. aastal Californias M. K. Guertini poolt asutatud Best Western hotelliketist, mis pakub just sõltumatutele hotellipidajatele ühtset turundus- ja müügistrateegiat, brändi- ja teeninduskontseptsiooni

  13. Brüsselis kõneldi GMO vastu / Nastja Pertsjonok

    Index Scriptorium Estoniae

    Pertsjonok, Nastja

    2005-01-01

    Brüsselis toimunud konverentsil nõudsid Euroopa Liidu maade regionaalministrid ja Europarlamendi liikmed õigust otsustada geneetiliselt muundatud põllukultuuride keelamise üle piirkondlikul tasandil

  14. Rietveld refinement of Sr5(AsO43Cl from high-resolution synchrotron data

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available The apatite-type compound, pentastrontium tris[arsenate(V] chloride, Sr5(AsO43Cl, has been synthesized by ion exchange at high temperature from a synthetic sample of mimetite [Pb5(AsO43Cl] with SrCO3 as a by-product. The results of the Rietveld refinement, based on high resolution synchrotron X-ray powder diffraction data, show that the title compound crystallizes in the same structure as other halogenoapatites with general formula A5(YO43X (A = divalent cation, Y = pentavalent cation, and X = F, Cl or Br in the space group P63/m. The structure consists of isolated tetrahedral AsO43− anions (the As atom and two O atoms have m symmetry, separated by two crystallographically independent Sr2+ cations that are located on mirror planes and threefold rotation axes, respectively. One Sr atom is coordinated by nine O atoms and the other by six. The chloride anions (site symmetry overline3 are at the 2a sites and are located in the channels of the structure.

  15. Magnetic susceptibility and ground-state zero-field splitting in high-spin mononuclear manganese(III) of inverted N-methylated porphyrin complexes: Mn(2-NCH3NCTPP)Br.

    Science.gov (United States)

    Hung, Sheng-Wei; Yang, Fuh-An; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu

    2008-08-18

    The crystal structures of diamagnetic dichloro(2-aza-2-methyl-5,10,15,20-tetraphenyl-21-carbaporphyrinato-N,N',N'')-tin(IV) methanol solvate [Sn(2-NCH 3NCTPP)Cl 2.2(0.2MeOH); 6.2(0.2MeOH)] and paramagnetic bromo(2-aza-2-methyl-5,10,15,20-tetraphenyl-21-carbaporphyrinato-N,N',N'')-manganese(III) [Mn(2-NCH 3NCTPP)Br; 5] were determined. The coordination sphere around Sn (4+) in 6.2(0.2MeOH) is described as six-coordinate octahedron ( OC-6) in which the apical site is occupied by two transoid Cl (-) ligands, whereas for the Mn (3+) ion in 5, it is a five-coordinate square pyramid ( SPY-5) in which the unidentate Br (-) ligand occupies the axial site. The g value of 9.19 (or 10.4) measured from the parallel polarization (or perpendicular polarization) of X-band EPR spectra at 4 K is consistent with a high spin mononuclear manganese(III) ( S = 2) in 5. The magnitude of axial ( D) and rhombic ( E) zero-field splitting (ZFS) for the mononuclear Mn(III) in 5 were determined approximately as -2.4 cm (-1) and -0.0013 cm (-1), respectively, by paramagnetic susceptibility measurements and conventional EPR spectroscopy. Owing to weak C(45)-H(45A)...Br(1) hydrogen bonds, the mononuclear Mn(III) neutral molecules of 5 are arranged in a one-dimensional network. A weak Mn(III)...Mn(III) ferromagnetic interaction ( J = 0.56 cm (-1)) operates via a [Mn(1)-C(2)-C(1)-N(4)-C(45)-H(45A)...Br(1)-Mn(1)] superexchange pathway in complex 5.

  16. "JCE" Classroom Activity Connections: NaCl or CaCl[subscript 2], Smart Polymer Gel Tells More

    Science.gov (United States)

    Chen, Yueh-Huey; Lin, Jia-Ying; Wang, Yu-Chen; Yaung, Jing-Fun

    2010-01-01

    This classroom activity connection demonstrates the differences between the effects of NaCl (a salt of monovalent metal ions) and CaCl[subscript 2] (a salt of polyvalent metal ions) on swollen superabsorbent polymer gels. Being ionic compounds, NaCl and CaCl[subscript 2] both collapse the swollen polymer gels. The gel contracted by NaCl reswells…

  17. Satellite observations of long range transport of a large BrO cloud in the Arctic

    Directory of Open Access Journals (Sweden)

    M. Begoin

    2009-09-01

    Full Text Available Ozone Depletion Events (ODE during polar springtime are a well known phenomenon in the Arctic and Antarctic boundary layer. They are caused by the catalytic destruction of ozone by halogens producing reactive halogen oxides like bromine monoxide (BrO. The key halogen bromine can be rapidly transferred into the gas phase in an autocatalytic process – the so called "Bromine Explosion". However, the exact mechanism, which leads to an initial bromine release as well as the influence of transport and chemical processes on BrO, is still not clearly understood. In this study, BrO measurements from the satellite instrument GOME-2 are used together with model calculations with the dispersion model FLEXPART and Potential Frost Flowers (PFF maps to study a special arctic BrO event in March/April 2007, which could be tracked over many days and large areas. Full BrO activation was observed within one day east of Siberia with subsequent transport to the Hudson Bay. The event was linked to a cyclone with very high surface wind speeds which could have been involved in the production and the sustaining of aerosols providing the surface for BrO recycling within the plume. The evolution of the BrO plume could be well reproduced by FLEXPART calculations for a passive tracer indicating that the activated air mass was transported all the way from Siberia to the Hudson Bay without further activation at the surface. No direct link could be made to frost flower occurrence and BrO activation but enhanced PFF were observed a few days before the event in the source regions.

  18. Evidence for concerted ring opening and C-Br bond breaking in UV-excited bromocyclopropane

    Science.gov (United States)

    Pandit, Shubhrangshu; Preston, Thomas J.; King, Simon J.; Vallance, Claire; Orr-Ewing, Andrew J.

    2016-06-01

    Photodissociation of gaseous bromocyclopropane via its A-band continuum has been studied at excitation wavelengths ranging from 230 nm to 267 nm. Velocity-map images of ground-state bromine atoms (Br), spin-orbit excited bromine atoms (Br∗), and C3H5 hydrocarbon radicals reveal the kinetic energies of these various photofragments. Both Br and Br∗ atoms are predominantly generated via repulsive excited electronic states in a prompt photodissociation process in which the hydrocarbon co-fragment is a cyclopropyl radical. However, the images obtained at the mass of the hydrocarbon radical fragment identify a channel with total kinetic energy greater than that deduced from the Br and Br∗ images, and with a kinetic energy distribution that exceeds the energetic limit for Br + cyclopropyl radical products. The velocity-map images of these C3H5 fragments have lower angular anisotropies than measured for Br and Br∗, indicating molecular restructuring during dissociation. The high kinetic energy C3H5 signals are assigned to allyl radicals generated by a minor photochemical pathway which involves concerted C-Br bond dissociation and cyclopropyl ring-opening following single ultraviolet (UV)-photon absorption. Slow photofragments also contribute to the velocity map images obtained at the C3H5 radical mass, but the corresponding slow Br atoms are not observed. These features in the images are attributed to C3H5+ from the photodissociation of the C3H5Br+ molecular cation following two-photon ionization of the parent compound. This assignment is confirmed by 118-nm vacuum ultraviolet ionization studies that prepare the molecular cation in its ground electronic state prior to UV photodissociation.

  19. Rapport fra forbedringsaktivitet: Software udviklingsmodel, Brüel & Kjær CMS

    DEFF Research Database (Denmark)

    Nørbjerg, Jacob; Vinter, Otto

    1999-01-01

    Final report from a software process improvement initiative at Brüel & Kjær CMS. The initiative aimed to develop and obtain practical experience with a software development model based on incremental development and timeboxing.......Final report from a software process improvement initiative at Brüel & Kjær CMS. The initiative aimed to develop and obtain practical experience with a software development model based on incremental development and timeboxing....

  20. Vibrational spectroscopy of SnBr4 and CCl4 using Lie algebraic approach

    Indian Academy of Sciences (India)

    Joydeep Choudhury; Srinivasa Rao Karmuri; Nirmal Kumar Sarkar; Ramendu Bhattacharjee

    2008-09-01

    The stretching and bending vibrational energies of SnBr4 and CCl4 are calculated in the one-dimensional framework. The dynamical symmetry group of tetrahedral molecule was taken into consideration to construct the model Hamiltonian in this frame-work. Casimir and Majorana invariant operators were also determined accordingly. Using the model Hamiltonian so constructed, we reported the vibrational energy levels of SnBr4 and CCl4 molecules accurately.