WorldWideScience

Sample records for chemistry meets complex

  1. Quantum Chemistry Meets Rotational Spectroscopy for Astrochemistry: Increasing Molecular Complexity

    Science.gov (United States)

    Puzzarini, Cristina

    2016-06-01

    For many years, scientists suspected that the interstellar medium was too hostile for organic species and that only a few simple molecules could be formed under such extreme conditions. However, the detection of approximately 180 molecules in interstellar or circumstellar environments in recent decades has changed this view dramatically. A rich chemistry has emerged, and relatively complex molecules such as C60 and C70 are formed. Recently, researchers have also detected complex organic and potentially prebiotic molecules, such as amino acids, in meteorites and in other space environments. Those discoveries have further stimulated the debate on the origin of the building blocks of life in the universe. Rotational spectroscopy plays a crucial role in the investigation of planetary atmosphere and the interstellar medium. Increasingly these astrochemical investigations are assisted by quantum-mechanical calculations of structures as well as spectroscopic and thermodynamic properties to guide and support observations, line assignments, and data analysis in these new and chemically complicated situations. However, it has proved challenging to extend accurate quantum-chemical computational approaches to larger systems because of the unfavorable scaling with the number of degrees of freedom (both electronic and nuclear). In this contribution, it is demonstrated that it is now possible to compute physicochemical properties of building blocks of biomolecules with an accuracy rivaling that of the most sophisticated experimental techniques. We analyze the spectroscopic properties of representative building blocks of DNA bases (uracil and thiouracil), of proteins (glycine and glycine dipeptide analogue), and also of PAH (phenalenyl radical and cation). V. Barone, M. Biczysko, C. Puzzarini 2015, Acc. Chem. Res., 48, 1413

  2. Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules.

    Science.gov (United States)

    Barone, Vincenzo; Biczysko, Malgorzata; Puzzarini, Cristina

    2015-05-19

    For many years, scientists suspected that the interstellar medium was too hostile for organic species and that only a few simple molecules could be formed under such extreme conditions. However, the detection of approximately 180 molecules in interstellar or circumstellar environments in recent decades has changed this view dramatically. A rich chemistry has emerged, and relatively complex molecules such as C60 and C70 are formed. Recently, researchers have also detected complex organic and potentially prebiotic molecules, such as amino acids, in meteorites and in other space environments. Those discoveries have further stimulated the debate on the origin of the building blocks of life in the universe. Many efforts continue to focus on the physical, chemical, and astrophysical processes by which prebiotic molecules can be formed in the interstellar dust and dispersed to Earth or to other planets.Spectroscopic techniques, which are widely used to infer information about molecular structure and dynamics, play a crucial role in the investigation of planetary atmosphere and the interstellar medium. Increasingly these astrochemical investigations are assisted by quantum-mechanical calculations of structures as well as spectroscopic and thermodynamic properties, such as transition frequencies and reaction enthalpies, to guide and support observations, line assignments, and data analysis in these new and chemically complicated situations. However, it has proved challenging to extend accurate quantum-chemical computational approaches to larger systems because of the unfavorable scaling with the number of degrees of freedom (both electronic and nuclear).In this Account, we show that it is now possible to compute physicochemical properties of building blocks of biomolecules with an accuracy rivaling that of the most sophisticated experimental techniques, and we summarize specific contributions from our groups. As a test case, we present the underlying computational machinery

  3. 11(th) National Meeting of Organic Chemistry and 4(th) Meeting of Therapeutic Chemistry.

    Science.gov (United States)

    Sousa, Maria Emília; Araújo, Maria João; do Vale, Maria Luísa; Andrade, Paula B; Branco, Paula; Gomes, Paula; Moreira, Rui; Pinho E Melo, Teresa M V D; Freitas, Victor

    2016-03-17

    For the first time under the auspices of Sociedade Portuguesa de Química, the competences of two important fields of Chemistry are brought together into a single event, the 11st National Organic Chemistry Meeting and the the 4th National Medicinal Chemistry Meeting, to highlight complementarities and to promote new synergies. Abstracts of plenary lectures, oral communications, and posters presented during the meeting are collected in this report.

  4. 11th National Meeting of Organic Chemistry and 4th Meeting of Therapeutic Chemistry

    Science.gov (United States)

    Sousa, Maria Emília; Araújo, Maria João; do Vale, Maria Luísa; Andrade, Paula B.; Branco, Paula; Gomes, Paula; Moreira, Rui; Pinho e Melo, Teresa M.V.D.; Freitas, Victor

    2016-01-01

    For the first time under the auspices of Sociedade Portuguesa de Química, the competences of two important fields of Chemistry are brought together into a single event, the 11st National Organic Chemistry Meeting and the the 4th National Medicinal Chemistry Meeting, to highlight complementarities and to promote new synergies. Abstracts of plenary lectures, oral communications, and posters presented during the meeting are collected in this report. PMID:27102166

  5. 11th National Meeting of Organic Chemistry and 4th Meeting of Therapeutic Chemistry

    Directory of Open Access Journals (Sweden)

    Maria Emília Sousa

    2016-03-01

    Full Text Available For the first time under the auspices of Sociedade Portuguesa de Química, the competences of two important fields of Chemistry are brought together into a single event, the 11st National Organic Chemistry Meeting and the the 4th National Medicinal Chemistry Meeting, to highlight complementarities and to promote new synergies. Abstracts of plenary lectures, oral communications, and posters presented during the meeting are collected in this report.

  6. 11th National Meeting of Organic Chemistry and 4th Meeting of Therapeutic Chemistry

    OpenAIRE

    Maria Emília Sousa; Maria João Araújo; Maria Luísa do Vale; Paula B. Andrade; Paula Branco; Paula Gomes; Rui Moreira; Melo, Teresa M.V.D. Pinho e; Victor de Freitas

    2016-01-01

    For the first time under the auspices of Sociedade Portuguesa de Química, the competences of two important fields of Chemistry are brought together into a single event, the 11st National Organic Chemistry Meeting and the the 4th National Medicinal Chemistry Meeting, to highlight complementarities and to promote new synergies. Abstracts of plenary lectures, oral communications, and posters presented during the meeting are collected in this report.

  7. Complex Autocatalysis in Simple Chemistries.

    Science.gov (United States)

    Virgo, Nathaniel; Ikegami, Takashi; McGregor, Simon

    2016-01-01

    Life on Earth must originally have arisen from abiotic chemistry. Since the details of this chemistry are unknown, we wish to understand, in general, which types of chemistry can lead to complex, lifelike behavior. Here we show that even very simple chemistries in the thermodynamically reversible regime can self-organize to form complex autocatalytic cycles, with the catalytic effects emerging from the network structure. We demonstrate this with a very simple but thermodynamically reasonable artificial chemistry model. By suppressing the direct reaction from reactants to products, we obtain the simplest kind of autocatalytic cycle, resulting in exponential growth. When these simple first-order cycles are prevented from forming, the system achieves superexponential growth through more complex, higher-order autocatalytic cycles. This leads to nonlinear phenomena such as oscillations and bistability, the latter of which is of particular interest regarding the origins of life.

  8. Complex chemistry with complex compounds

    Directory of Open Access Journals (Sweden)

    Eichler Robert

    2016-01-01

    Full Text Available In recent years gas-phase chemical studies assisted by physical pre-separation allowed for the investigation of fragile single molecular species by gas-phase chromatography. The latest success with the heaviest group 6 transactinide seaborgium is highlighted. The formation of a very volatile hexacarbonyl compound Sg(CO6 was observed similarly to its lighter homologues molybdenum and tungsten. The interactions of these gaseous carbonyl complex compounds with quartz surfaces were investigated by thermochromatography. Second-generation experiments are under way to investigate the intramolecular bond between the central metal atom of the complexes and the ligands addressing the influence of relativistic effects in the heaviest compounds. Our contribution comprises some aspects of the ongoing challenging experiments as well as an outlook towards other interesting compounds related to volatile complex compounds in the gas phase.

  9. Complex Protostellar Chemistry

    Science.gov (United States)

    Nuth, Joseph A., III; Johnson, Natasha M.

    2012-01-01

    Two decades ago, our understanding of the chemistry in protostars was simple-matter either fell into the central star or was trapped in planetary-scale objects. Some minor chemical changes might occur as the dust and gas fell inward, but such effects were overwhelmed by the much larger scale processes that occurred even in bodies as small as asteroids. The chemistry that did occur in the nebula was relatively easy to model because the fall from the cold molecular cloud into the growing star was a one-way trip down a well-known temperature-pressure gradient; the only free variable was time. However, just over 10 years ago it was suggested that some material could be processed in the inner nebula, flow outward, and become incorporated into comets (1, 2). This outward flow was confirmed when the Stardust mission returned crystalline mineral fragments (3) from Comet Wild 2 that must have been processed close to the Sun before they were incorporated into the comet. In this week's Science Express, Ciesla and Sandford (4) demonstrate that even the outermost regions of the solar nebula can be a chemically active environment. Their finding could have consequences for the rest of the nebula.

  10. Supramolecular chemistry of pyrazolyl complexes

    OpenAIRE

    2008-01-01

    The purpose of this review is to describe the progress in the supramolecular chemistry of the pyrazolyl-based metal complexes. The text is written under the structural point of view, emphasizing the role of the covalent and non-covalent interactions in the rational construction of super and supramolecules.

  11. 2nd European Meeting on Environmental Chemistry

    OpenAIRE

    Lichtfouse, Eric; Elbisser, Brigitte

    2001-01-01

    International audience; ORAL SESSIONS: AIR POLLUTION - ORGANIC POLLUTANTS, WATER AND FOOD POLLUTION - ORGANIC POLLUTANTS, SOIL POLLUTION - TOXIC METALS, ANALYTICAL METHODS FOR ENVIRONMENTAL SCIENCE, GREEN CHEMISTRY, ECOTOXICOLOGY, STABLE ISOTOPES FOR ENVIRONMENTAL SCIENCE, WATER POLLUTION - TOXIC METALS, ANALYTICAL METHODS FOR ENVIRONMENTAL SCIENCE, SOIL POLLUTION - ORGANIC POLLUTANTSPOSTER SESSIONS: AIR POLLUTION - TOXIC METALS, AIR POLLUTION - ORGANIC POLLUTANTS, WATER POLLUTION - TOXIC MET...

  12. View at Croatian Chemistry through Meetings of Croatian

    Directory of Open Access Journals (Sweden)

    Trinajstić, N.

    2007-10-01

    Full Text Available The 20th Croatian meeting of chemists and chemical engineers was a proper occasion to consider the past meetings and their role in the development of Croatian chemistry and chemical engineering last 40 years, because these meetings reflect to a large extent the state of these sciences in Croatia. The circumstances that lead to establishment of the Croatian meetings of chemists and chemical engineers and the role of Professor Marijan Laaan (1919-1981 who started these meetings by organizing the first one are described. He also organized the second and the seventh meeting. All persons who chaired these meetings are mentioned, as well as all the lecturers who won the Nobel Prize in chemistry. Especially emphasized is the participation of Vladimir Prelog (1906-1998 since the twentieth meeting was dedicated to him and to Leopold Ružička (1887-1976 - two excellent Croatian chemists who for their first-class research in organic chemistry won the Nobel Prize (Ružička in 1939 and Prelog 1975. The places where the meetings were held are listed. The structure of the meetings when the change of the meetings' title happened is delineated and the representation of various branches of chemistry according to the number of contributions is discussed. Similarly, the Croatian institutions according to the number ofcontributions of their staff-members and the contributors with the highest number of communications at each meeting are pointed out. Emphasized is the international character of these meetings and the countries from which the participants came are listed. Finally, only one contribution is discussed in detail - the report by Kata Mlinarić-Majerski and Zdenko Majerski on the preparation of [3.1.1]propellane inserted in the structure of adamantane. Adamantane chemistry in Croatia started with the first ever adamantane synthesis in 1941, when Prelog and Seiwerth prepared this cage hydrocarbon and is still going strong due to efforts by Kata Mlinaria

  13. Flow chemistry meets advanced functional materials.

    Science.gov (United States)

    Myers, Rebecca M; Fitzpatrick, Daniel E; Turner, Richard M; Ley, Steven V

    2014-09-22

    Flow chemistry and continuous processing techniques are beginning to have a profound impact on the production of functional materials ranging from quantum dots, nanoparticles and metal organic frameworks to polymers and dyes. These techniques provide robust procedures which not only enable accurate control of the product material's properties but they are also ideally suited to conducting experiments on scale. The modular nature of flow and continuous processing equipment rapidly facilitates reaction optimisation and variation in function of the products.

  14. The Complex Chemistry of Embedded Protostars

    DEFF Research Database (Denmark)

    Lykke, Julie Maria

    - or molecular astrophysics - has evolved fast in recent years, due to major technological advancements for radio telescopes. But some of the most central questions still remain unanswered: how, where and when are complex organic molecules formed around young stars? How complex can these molecules become......? Is there a difference in the chemistry for high- and low-mass protostars? The work in this thesis aim to provide answer for these questions by searching for molecules where they have not been detected before and by comparing the relative abundance of different molecules to models and laboratory work as well as between......- and low-mass sources. Modified models and laboratory work as well as more observations are therefore needed to further develop our understanding of the chemistry occurring in star-forming regions....

  15. Tc Chemistry in HLW: Role of Organic Complexants

    Energy Technology Data Exchange (ETDEWEB)

    Hess, Nancy S.; Conradsen, Steven D.

    2003-06-01

    Tc complexation with organic compounds in tank waste plays a significant role in the redox chemistry of Tc and the partitioning of Tc between the supernatant and sludge components in waste tanks. These processes need to be understood so that strategies to effectively remove Tc from high-level nuclear waste prior to waste immobilization can be developed and so that long-term consequences of Tc remaining in residual waste after sludge removal can be evaluated. Only limited data on the stability of Tc-organic complexes exists and even less thermodynamic data on which to develop predictive models of Tc chemical behavior is available. To meet these challenges we are conducting a research program to study to develop thermodynamic data on Tc-organic complexation over a wide range of chemical conditions. We will attempt to characterize Tc-speciation in actual tank waste using state-of-the-art analytical organic chemistry, separations, and speciation techniques to validate our model. On the basis of such studies we will develop credible model of Tc chemistry in HLW that will allow prediction of Tc speciation in tank waste and Tc behavior during waste pretreatment processing and in waste tank residuals.

  16. Complexity through Recombination: From Chemistry to Biology

    Directory of Open Access Journals (Sweden)

    Carolina Díaz Arenas

    2010-12-01

    Full Text Available Recombination is a common event in nature, with examples in physics, chemistry, and biology. This process is characterized by the spontaneous reorganization of structural units to form new entities. Upon reorganization, the complexity of the overall system can change. In particular the components of the system can now experience a new response to externally applied selection criteria, such that the evolutionary trajectory of the system is altered. In this work we explore the link between chemical and biological forms of recombination. We estimate how the net system complexity changes, through analysis of RNA-RNA recombination and by mathematical modeling. Our results underscore the importance of recombination in the origins of life on the Earth and its subsequent evolutionary divergence.

  17. 76 FR 6499 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2011-02-04

    ... FOUNDATION Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory... Chemistry (1191). Dates and Times: February 17, 2011; 8 a.m.-6 p.m. February 18, 2011; 8 a.m.-5 p.m. Place... Meeting: Part-open. Contact Person: Dr. Robert Kuczkowski, Program Director, Chemistry Centers...

  18. 76 FR 12996 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2011-03-09

    ... Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee... Chemistry (CHE), 1191. Dates and Times: March 31, 2011; 8 a.m.-5:30 p.m. April 1, 2011; 8 a.m.-5 p.m. April... Meeting: Part-open. Contact Person: Dr. Robert Kuczkowski, Program Director, Chemistry Centers...

  19. Technetium Chemistry in HLW: Role of Organic Complexants

    Energy Technology Data Exchange (ETDEWEB)

    Hess, Nancy J.; Blanchard, David L. Jr.; Campbell, James A.; Cho, Herman M.; Rai, Dhanpat, Rai; Xia, Yuanxian; Conradson, Steven D.

    2002-06-01

    Technetium complexation with organic compounds in tank waste plays a significant role in the redox chemistry of Tc and the partitioning of Tc between the supernatant and sludge components in waste tanks. These processes need to be understood so that strategies to effectively remove Tc from high-level nuclear waste prior to waste immobilization can be developed and so that longterm consequences of Tc remaining in residual waste after sludge removal can be evaluated. Only limited data on the stability of Tc-organic complexes exists, and even less thermodynamic data on which to develop predictive models of Tc chemical behavior is available. To meet these challenges, we present a research program to study Tc-speciation in actual tank waste using state-of-the-art analytical organic chemistry, separations, and speciation techniques. On the basis of such studies, we will acquire thermodynamic data for the identified Tc-organic complexes over a wide range of chemical conditions in order to develop credible models to predict Tc speciation in tank waste and Tc behavior during waste pretreatment processing and in waste tank residuals.

  20. 76 FR 24922 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2011-05-03

    ... Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee...: Name: Proposal Review Panel for Chemistry 1191. Date and Time: May 17, 2011, 8:30 a.m.- 5 p.m.; May 18..., Acting Deputy Division Director, Chemistry Centers Program, Division of Chemistry, Room 1055,...

  1. 75 FR 5353 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2010-02-02

    ... Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee... and The University of Massachusetts, Proposal Review Panel for Chemistry ( 1191). Dates and Times...: Department of Chemistry, Georgia Institute of Technology, Atlanta, GA 30332. Department of Chemistry,...

  2. 78 FR 31978 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2013-05-28

    ... From the Federal Register Online via the Government Publishing Office NATIONAL SCIENCE FOUNDATION Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee... Innovation Program, Division of Chemistry, Room 1055, National Science Foundation, 4201 Wilson...

  3. 78 FR 4464 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2013-01-22

    ... From the Federal Register Online via the Government Publishing Office NATIONAL SCIENCE FOUNDATION Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee..., Program Director, Centers for Chemical Innovation Program, Division of Chemistry, Room 1055,...

  4. 77 FR 10574 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2012-02-22

    ... From the Federal Register Online via the Government Publishing Office NATIONAL SCIENCE FOUNDATION Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee... Information: Katharine Covert, Program Director, Division of Chemistry, National Science Foundation,...

  5. Chemistry meets biology in colitis-associated carcinogenesis

    OpenAIRE

    Mangerich, Aswin; Dedon, Peter C.; Fox, James G.; Steven R. Tannenbaum; Wogan, Gerald N.

    2013-01-01

    The intestine comprises an exceptional venue for a dynamic and complex interplay of numerous chemical and biological processes. Here, multiple chemical and biological systems, including the intestinal tissue itself, its associated immune system, the gut microbiota, xenobiotics, and metabolites meet and interact to form a sophisticated and tightly regulated state of tissue homoeostasis. Disturbance of this homeostasis can cause inflammatory bowel disease (IBD) – a chronic disease of multifacto...

  6. 75 FR 20007 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2010-04-16

    ... Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee... by NSF Division of Chemistry (1191). Dates & Times: May 9, 2010; 8 p.m.-9 p.m., May 10, 2010; 8 a.m.- 9 p.m., May 11, 2010; 8 a.m.-1 p.m. Place: Department of Chemistry, California Institute...

  7. 75 FR 3942 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2010-01-25

    ... Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee... Chemistry, 1191. Dates & Times: February 23, 2010; 8:30 a.m.-4:30 p.m. February 24, 2010; 8:30 a.m.-4 p.m..., Chemistry Centers Program, Division of Materials Research, Room 1055, National Science Foundation,...

  8. 76 FR 24921 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2011-05-03

    ... Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee...: Name: Proposal Review Panel for Chemistry, 1191. Date and Time: May 12, 2011, 8:30 a.m.-5 p.m.; May 13, 2011, 8:30 a.m.-2 p.m. Place: Center for Chemistry at the Space-Time Limit, University of...

  9. 77 FR 42341 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2012-07-18

    ... Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee...: Name: ChemMatCARS Site Visit, 2011 Awardees by NSF Division of Chemistry (1191). Dates & Times: July 23..., Division of Chemistry, Room 1055, National Science Foundation, 4201 Wilson Boulevard, Arlington, VA...

  10. Novel Intramolecular Coordination Chemistry of Some New Metallocene Complexes

    Institute of Scientific and Technical Information of China (English)

    钱延龙; 黄吉玲

    2001-01-01

    This article summarizes the recent results of systematic study on the novel intramolecular cordination chemistry of some new substituted metallocene complexes made by our research group.It deals with the syntheses,reactions,structures of 65 new substituted metallocene complexes and some application of such coordination in homogeneous ctalysis,especially the structural chemistry of such novel intramolecular coordination complexes,and the mechanism of elimination and cyclization of such coordination compounds,as well as their control action in catalytic reactions.

  11. Computational chemistry meets cultural heritage: challenges and perspectives.

    Science.gov (United States)

    Fantacci, Simona; Amat, Anna; Sgamellotti, Antonio

    2010-06-15

    Chemistry is central to addressing topics of interest in the cultural heritage field, offering particular insight into the nature and composition of the original materials, the degradation processes that have occurred over the years, and the attendant physical and chemical changes. On the one hand, the chemical characterization of the constituting materials allows researchers to unravel the rich information enclosed in a work of art, providing insight into the manufacturing techniques and revealing aspects of artistic, chronological, historical, and sociocultural significance. On the other hand, despite the recognized contribution of computational chemistry in many branches of materials science, this tool has only recently been applied to cultural heritage, largely because of the inherent complexity of art materials. In this Account, we present a brief overview of the available computational methods, classified on the basis of accuracy level and dimension of the system to be simulated. Among the discussed methodologies, density functional theory (DFT) and time-dependent DFT represent a good compromise between accuracy and computational cost, allowing researchers to model the structural, electronic, and spectroscopic properties of complex extended systems in condensed phase. We then discuss the results of recent research devoted to the computer simulation of prototypical systems in cultural heritage, namely, indigo and Maya Blue, weld and weld lake, and the pigment minium (red lead). These studies provide insight into the basic interactions underlying the materials properties and, in some cases, permit the assignment of the material composition. We discuss properties of interest in the cultural heritage field, ranging from structural geometries and acid-base properties to IR-Raman vibrational spectra and UV-vis absorption-emission spectra (including excited-state deactivation pathways). We particularly highlight how computational chemistry applications in cultural

  12. Ultrafast chemistry in complex and confined systems

    Indian Academy of Sciences (India)

    Partha Dutta; Kankan Bhattacharyya

    2004-01-01

    Self-organized molecular assemblies play a crucial role in many natural and biological processes. Recent applications of ultrafast laser spectroscopy and computer simulations revealed that chemistry in a confined environment is fundamentally different from that in ordinary solutions. Many recent examples of slow dynamics in constrained environments and their biological implications are discussed.

  13. 77 FR 27804 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2012-05-11

    ... From the Federal Register Online via the Government Publishing Office NATIONAL SCIENCE FOUNDATION Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee...: Partially-Open. Contact Person: Zeev Rosenzweig, Program Director, Division of Chemistry, National...

  14. Gold(III) complexes in medicinal chemistry.

    Science.gov (United States)

    Maia, Pedro Ivo da Silva; Deflon, Victor M; Abram, Ulrich

    2014-09-01

    A number of gold(III) compounds has been designed with the objective of overcoming the disadvantages associated with the platinum-based drugs for cancer treatment. Compounds of a remarkable structural manifold show significant antiproliferative effects in vitro against a number of cancer cells, including cisplatin resistant ones. The target of most of them is, unlike that of cisplatin, not the DNA. Although the mechanisms of action displayed by the gold compounds in biological media are still under investigation, many studies show evidence that the cellular targets are mitochondria-based. Recent advances in gold(III) medicinal chemistry also recommend such compounds for other pharmacological applications such as the treatment of viral or parasitic diseases. The radioactive isotopes (198)Au and (199)Au present potential in radiotherapy.

  15. Molecular metal catalysts on supports: organometallic chemistry meets surface science.

    Science.gov (United States)

    Serna, Pedro; Gates, Bruce C

    2014-08-19

    -support bonding and structure, which identify the supports as ligands with electron-donor properties that influence reactivity and catalysis. Each of the catalyst design variables has been varied independently, illustrated by mononuclear and tetranuclear iridium on zeolite HY and on MgO and by isostructural rhodium and iridium (diethylene or dicarbonyl) complexes on these supports. The data provide examples resolving the roles of the catalyst design variables and place the catalysis science on a firm foundation of organometallic chemistry linked with surface science. Supported molecular catalysts offer the advantages of characterization in the absence of solvents and with surface-science methods that do not require ultrahigh vacuum. Families of supported metal complexes have been made by replacement of ligands with others from the gas phase. Spectroscopically identified catalytic reaction intermediates help to elucidate catalyst performance and guide design. The methods are illustrated for supported complexes and clusters of rhodium, iridium, osmium, and gold used to catalyze reactions of small molecules that facilitate identification of the ligands present during catalysis: alkene dimerization and hydrogenation, H-D exchange in the reaction of H2 with D2, and CO oxidation. The approach is illustrated with the discovery of a highly active and selective MgO-supported rhodium carbonyl dimer catalyst for hydrogenation of 1,3-butadiene to give butenes.

  16. Flax Complex When West Meets East

    Institute of Scientific and Technical Information of China (English)

    Feng Yuan

    2007-01-01

    @@ At the end of November, representatives from the CELC, who represent the top quality of European Linen Industry, arrived in Beijing to meet their biggest customers, Chinese factories who produce linen yarns. The two sides met under the organization of China Bastand Leaf Fiber Association,and the meeting was held in the China National Textile and Apparel Council.

  17. An introduction to the chemistry of complex compounds

    CERN Document Server

    Grinberg, Aleksander Abramovich; Trimble, R F

    1962-01-01

    An Introduction to the Chemistry of Complex Compounds discusses the fundamental concepts that are essential in understanding the underlying principles of complex compounds. The coverage of the book includes the compounds of the hexa, penta, and tetrammine type; compounds of the tri, dl, monoamine and hexacido types for the coordination number of 6; and complex compounds with a coordination number of 4. The text also covers the effects and chemical properties of complex compounds, such as the nature of the force of complex formation; the mutual effects of coordinated groups; and acid-base prope

  18. Oxidation Chemistry of Inorganic Benzene Complexes.

    Science.gov (United States)

    Fleischmann, Martin; Dielmann, Fabian; Balázs, Gábor; Scheer, Manfred

    2016-10-17

    The oxidation of the 28 VE cyclo-E6 triple-decker complexes [(Cp(R) Mo)2 (μ,η(6) :η(6) -E6 )] (E=P, Cp(R) =Cp(2 a), Cp*(2 b), Cp(Bn) (2 c)=C5 (CH2 Ph)5 ; E=As, Cp(R) =Cp*(3)) by Cu(+) or Ag(+) leads to cationic 27 VE complexes that retain their general triple-decker geometry in the solid state. The obtained products have been characterized by cyclic voltammetry (CV), EPR, Evans NMR, multinuclear NMR spectroscopy, MS, and structural analysis by single-crystal X-ray diffraction. The cyclo-E6 middle decks of the oxidized complexes are distorted to a quinoid (2 a) or bisallylic (2 b, 2 c, 3) geometry. DFT calculations of 2 a, 2 b, and 3 persistently result in the bisallylic distortion as the minimum geometry and show that the oxidation leads to a depopulation of the σ-system of the cyclo-E6 ligands in 2 a-3. Among the starting complexes, 2 c is reported for the first time including its preparation and full characterization.

  19. N-Heterocyclic carbene metal complexes in medicinal chemistry.

    Science.gov (United States)

    Oehninger, Luciano; Rubbiani, Riccardo; Ott, Ingo

    2013-03-14

    Metal complexes with N-heterocyclic carbene (NHC) ligands are widely used in chemistry due to their catalytic properties and applied for olefin metathesis among other reactions. The enhanced application of this type of organometallics has over the last few years also triggered a steadily increasing number of studies in the fields of medicinal chemistry, which take advantage of the fascinating chemical properties of these complexes. In fact it has been demonstrated that metal NHC complexes can be used to develop highly efficient metal based drugs with possible applications in the treatment of cancer or infectious diseases. Complexes of silver and gold have been biologically evaluated most frequently but also platinum or other transition metals have demonstrated promising biological properties.

  20. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry

    OpenAIRE

    Rappoport, Dmitrij; Galvin, Cooper J.; Zubarev, Dmitry; Aspuru-Guzik, Alan

    2014-01-01

    While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reacti...

  1. Medicinal organometallic chemistry: designing metal arene complexes as anticancer agents.

    Science.gov (United States)

    Peacock, Anna F A; Sadler, Peter J

    2008-11-13

    The field of medicinal inorganic chemistry is rapidly advancing. In particular organometallic complexes have much potential as therapeutic and diagnostic agents. The carbon-bound and other ligands allow the thermodynamic and kinetic reactivity of the metal ion to be controlled and also provide a scaffold for functionalization. The establishment of structure-activity relationships and elucidation of the speciation of complexes under conditions relevant to drug testing and formulation are crucial for the further development of promising medicinal applications of organometallic complexes. Specific examples involving the design of ruthenium and osmium arene complexes as anticancer agents are discussed.

  2. Organic chemistry meets polymers, nanoscience, therapeutics and diagnostics

    Science.gov (United States)

    2016-01-01

    Summary The atom-by-atom control provided by synthetic organic chemistry presents a means of generating new functional nanomaterials with great precision. Bringing together these two very disparate skill sets is, however, quite uncommon. This autobiographical review provides some insight into how my program evolved, as well as giving some idea of where we are going. PMID:27559417

  3. Organic chemistry meets polymers, nanoscience, therapeutics and diagnostics.

    Science.gov (United States)

    Rotello, Vincent M

    2016-01-01

    The atom-by-atom control provided by synthetic organic chemistry presents a means of generating new functional nanomaterials with great precision. Bringing together these two very disparate skill sets is, however, quite uncommon. This autobiographical review provides some insight into how my program evolved, as well as giving some idea of where we are going.

  4. Frontiers in Medicinal Chemistry 2015: Meet the Experts of MedChem near the Cradle of Medicinal and Pharmaceutical Chemistry.

    Science.gov (United States)

    Wegscheid-Gerlach, Christof; Gerber, Hans-Dieter; Diederich, Wibke E

    2015-07-01

    Pioneering inspiration: Right next to the former laboratories of Johannes Hartmann, the first so-called "Professor of Chymiatrie", the 2015 Frontiers in Medicinal Chemistry meeting was held last March at Philipps University in Marburg, Germany. Herein we give readers an idea of what it was like to attend the conference, which was organized jointly by the DPhG, GDCh, and SCS. Along with the lectures, we also describe the poster sessions, social program, and awards.

  5. Technetium Chemistry in HLW: Role of Organic Complexants

    Energy Technology Data Exchange (ETDEWEB)

    Hess, Nancy J.; Blanchard, David L., Jr.; Cho, Herman M.; Xia, Yuanxian; Campbell, James A.; Rai, Dhanpat; Conradson, Steven D.

    2004-06-01

    Tc contamination is found within the DOE complex at those sites whose mission involved extraction of plutonium from irradiated uranium fuel or isotopic enrichment of uranium. At the Hanford Site, chemical separations and extraction processes generated large amounts of high level and transuranic wastes that are currently stored in underground tanks. Technetium is thought to have followed U in bismuth phosphate, REDOX and PUREX extraction campaigns and the Cs and Sr isotope recovery efforts. The waste from these extraction processes is currently stored in underground High Level Waste (HLW) tanks. However, the chemistry of the HLW in any given tank is greatly complicated by repeated efforts to reduce volume and recover isotopes. These processes ultimately resulted in mixing of waste streams from different processes. As a result, the chemistry and the fate of Tc in HLW tanks are not well understood. This lack of understanding has been made evident in the failed efforts to leach Tc from sludge and to remove Tc from supernatants prior to immobilization. Although recent interest in Tc chemistry has shifted from pretreatment chemistry to waste residuals, both needs are served by a fundamental understanding of Tc chemistry. The fate of Tc in the insoluble salts that constitute tank residuals is of paramount importance due to the long half-life and environmental mobility of Tc. Knowledge gaps include determination of the Tc oxidation state, the stability of reduced Tc solution species, and interactions with possible organic complexants in HLW. The objective of this renewal proposal is to continue to pursue fundamental understanding of Tc solution chemistry that provides the basis to make knowledgeable decisions and predictions of Tc behavior during retrieval operations and in tank residuals.

  6. "Structure and dynamics in complex chemical systems: Gaining new insights through recent advances in time-resolved spectroscopies.” ACS Division of Physical Chemistry Symposium presented at the Fall National ACS Meeting in Boston, MA, August 2015

    Energy Technology Data Exchange (ETDEWEB)

    Crawford, Daniel [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)

    2016-09-26

    8-Session Symposium on STRUCTURE AND DYNAMICS IN COMPLEX CHEMICAL SYSTEMS: GAINING NEW INSIGHTS THROUGH RECENT ADVANCES IN TIME-RESOLVED SPECTROSCOPIES. The intricacy of most chemical, biochemical, and material processes and their applications are underscored by the complex nature of the environments in which they occur. Substantial challenges for building a global understanding of a heterogeneous system include (1) identifying unique signatures associated with specific structural motifs within the heterogeneous distribution, and (2) resolving the significance of each of multiple time scales involved in both small- and large-scale nuclear reorganization. This symposium focuses on the progress in our understanding of dynamics in complex systems driven by recent innovations in time-resolved spectroscopies and theoretical developments. Such advancement is critical for driving discovery at the molecular level facilitating new applications. Broad areas of interest include: Structural relaxation and the impact of structure on dynamics in liquids, interfaces, biochemical systems, materials, and other heterogeneous environments.

  7. Complex Surface Concentration Gradients by Stenciled "Electro Click Chemistry"

    DEFF Research Database (Denmark)

    Hansen, Thomas Steen; Lind, Johan Ulrik; Daugaard, Anders Egede;

    2010-01-01

    Complex one- or two-dimensional concentration gradients of alkynated molecules are produced on azidized conducting polymer substrates by stenciled "electro click chemistry". The latter describes the local electrochemical generation of catalytically active Cu(I) required to complete a "click...... active ligands including cell binding peptides are patterned in gradients by this method without losing their biological function or the conductivity of the polymer....

  8. Modeling complex work systems - method meets reality

    OpenAIRE

    Veer, van der, C.G.; Hoeve, Machteld; Lenting, Bert F.

    1996-01-01

    Modeling an existing task situation is often a first phase in the (re)design of information systems. For complex systems design, this model should consider both the people and the organization involved, the work, and situational aspects. Groupware Task Analysis (GTA) as part of a method for the design of complex systems, has been applied in a situation of redesign of a Dutch public administration system. The most feasible method to collect information in this case was ethnography, the resulti...

  9. 77 FR 22613 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2012-04-16

    ... From the Federal Register Online via the Government Publishing Office NATIONAL SCIENCE FOUNDATION Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee Act (Pub. L. 92- 463, as amended), the National Science Foundation announces the following...

  10. 77 FR 5852 - Proposal Review Panel for Chemistry; Notice of Meeting

    Science.gov (United States)

    2012-02-06

    ... From the Federal Register Online via the Government Publishing Office NATIONAL SCIENCE FOUNDATION Proposal Review Panel for Chemistry; Notice of Meeting In accordance with the Federal Advisory Committee...--Executive Session. 9:30 a.m.-11:45 a.m. Open--Center for Quantum Information and Computation for...

  11. Complex engineering systems science meets technology

    CERN Document Server

    Minai, Ali A; Bar-Yam, Yaneer

    2006-01-01

    Every time that we take money out of an ATM, surf the internet or simply turn on a light switch, we enjoy the benefits of complex engineered systems. Systems like power grids and global communication networks are so ubiquitous in our daily lives that we usually take them for granted, only noticing them when they break down. But how do such amazing technologies and infrastructures come to be what they are? How are these systems designed? How do distributed networks work? How are they made to respond rapidly in 'real time'? And as the demands that we place on these systems become increasingly complex, are traditional systems-engineering practices still relevant? This volume examines the difficulties that arise in creating highly complex engineered systems and new approaches that are being adopted. Topics addressed range from the formal representation and classification of distributed networked systems to revolutionary engineering practices inspired by biological evolution. By bringing together the latest resear...

  12. Modeling complex work systems - method meets reality

    NARCIS (Netherlands)

    Veer, van der Gerrit C.; Hoeve, Machteld; Lenting, Bert F.

    1996-01-01

    Modeling an existing task situation is often a first phase in the (re)design of information systems. For complex systems design, this model should consider both the people and the organization involved, the work, and situational aspects. Groupware Task Analysis (GTA) as part of a method for the desi

  13. Modification of heterogeneous chemistry by complex substrate morphology

    Energy Technology Data Exchange (ETDEWEB)

    Henson, B.F.; Buelow, S.J.; Robinson, J.M.

    1998-12-31

    This is the final report of a one-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). Chemistry in many environmental systems is determined at some stage by heterogeneous reaction with a surface. Typically the surface exists as a dispersion or matrix of particulate matter or pores, and a determination of the heterogeneous chemistry of the system must address the extent to which the complexity of the environmental surface affects the reaction rates. Reactions that are of current interest are the series of chlorine nitrate reactions important in polar ozone depletion. The authors have applied surface spectroscopic techniques developed at LANL to address the chemistry of chlorine nitrate reactions on porous nitric and sulfuric acid ice surfaces as a model study of the measurement of complex, heterogeneous reaction rates. The result of the study is an experimental determination of the surface coverage of one adsorbed reagent and a mechanism of reactivity based on the dependence of this coverage on temperature and vapor pressure. The resulting mechanism allows the first comprehensive modeling of chlorine nitrate reaction probability data from several laboratories.

  14. The 2009 Lindau Nobel Laureate meeting: Martin Chalfie, Chemistry 2008.

    Science.gov (United States)

    Chalfie, Martin

    2010-02-10

    American Biologist Martin Chalfie shared the 2008 Nobel Prize in Chemistry with Roger Tsien and Osamu Shimomura for their discovery and development of the Green Fluorescent Protein (GFP). Martin Chalfie was born in Chicago in 1947 and grew up in Skokie Illinois. Although he had an interest in science from a young age--learning the names of the planets and reading books about dinosaurs--his journey to a career in biological science was circuitous. In high school, Chalfie enjoyed his AP Chemistry course, but his other science courses did not make much of an impression on him, and he began his undergraduate studies at Harvard uncertain of what he wanted to study. Eventually he did choose to major in Biochemistry, and during the summer between his sophomore and junior years, he joined Klaus Weber's lab and began his first real research project, studying the active site of the enzyme aspartate transcarbamylase. Unfortunately, none of the experiments he performed in Weber's lab worked, and Chalfie came to the conclusion that research was not for him. Following graduation in 1969, he was hired as a teacher Hamden Hall Country Day School in Connecticut where he taught high school chemistry, algebra, and social sciences for 2 years. After his first year of teaching, he decided to give research another try. He took a summer job in Jose Zadunaisky's lab at Yale, studying chloride transport in the frog retina. Chalfie enjoyed this experience a great deal, and having gained confidence in his own scientific abilities, he applied to graduate school at Harvard, where he joined the Physiology department in 1972 and studied norepinephrine synthesis and secretion under Bob Pearlman. His interest in working on C. elegans led him to post doc with Sydney Brenner, at the Medical Research Council Laboratory of Molecular Biology in Cambridge, England. In 1982 he was offered position at Columbia University. When Chalfie first heard about GFP at a research seminar given by Paul Brehm in 1989

  15. Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.

    Science.gov (United States)

    Rappoport, Dmitrij; Galvin, Cooper J; Zubarev, Dmitry Yu; Aspuru-Guzik, Alán

    2014-03-11

    While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and prebiotic chemistry. Chemical heuristics offer an expedient way of traversing high-dimensional reactive potential energy surfaces and are combined here with quantum chemical structure optimizations, which yield the structures and energies of the reaction intermediates and products. Application of heuristics-aided quantum chemical methodology to the formose reaction reproduces the experimentally observed reaction products, major reaction pathways, and autocatalytic cycles.

  16. The potential of organometallic complexes in medicinal chemistry.

    Science.gov (United States)

    Gasser, Gilles; Metzler-Nolte, Nils

    2012-04-01

    Organometallic complexes have unique physico-chemical properties, which have been widely used in homogenous catalysis, for example, for the synthesis of lead compounds and drug candidates. Over the past two decades, a few scientists from all over the world have extended the use of the specific characteristics of these compounds (e.g. structural diversity, possibility of ligand exchange, redox and catalytic properties) for medicinal purposes. The results are stunning. A few organometallic compounds have already entered clinical trials and it can be anticipated that several more will follow in coming years. In this short review, we present the specific advantages that organometallic metal complexes have over purely organic and also coordination compounds. Furthermore, using specific examples, we illustrate how these particular properties can be put to good use in medicinal chemistry. The examples we present have an emphasis on, but are not restricted to, anti-cancer activity.

  17. Meeting on flows of granular materials in complex geometries

    Energy Technology Data Exchange (ETDEWEB)

    Passman, S.L.; Fukushima, E.; Evans, R.E. [eds.

    1994-11-01

    The International Energy Agency Fossil Fuel Multiphase Flow Sciences Agreement has been in effect since 1986. The traditional mechanism for the effort has been information exchange, effected by the inclusion of scientists in annual Executive committee meetings, by exchange of reports and papers, and by visits of scientists to one another`s institutions. In a sequence of informal meetings and at the 1993 Executive committee meeting, held in Pittsburgh, US in March 1994, it was decided that more intensive interactions could be productive. A candidate for such interactions would be specific projects. Each of these would be initiated through a meeting of scientists in which feasibility of the particular project was decided, followed by relatively intense international co-operation in which the work would be done. This is a report of the first of these meetings. Official or unofficial representatives from Canada, italy, japan, mexico, the United Kingdom, and the US met in Albuquerque, New Mexico, US, to consider the subject Flows of Granular Materials in Complex Geometries. Representatives of several other countries expressed interest but were unable to attend this meeting. Sixteen lectures were given on aspects of this topic. It was decided that a co-operative effort was desirable and possible. The most likely candidate for the area of study would be flows in bins and hoppers. Each of the countries wishing to co-operate will pursue funding for its effort. This report contains extended abstracts of the sixteen presentations and a transcription of the final discussion.

  18. Chemistry and Properties of Complex Intermetallics from Metallic Fluxes

    Energy Technology Data Exchange (ETDEWEB)

    Kanatzidis, Mercouri G. [Northwestern Univ., Evanston, IL (United States)

    2015-03-28

    This project investigated the reaction chemistry and synthesis of new intermetallic materials with complex compositions and structures using metallic fluxes as solvents. It was found that the metallic fluxes offer several key advantages in facilitating the formation and crystal growth of new materials. The fluxes mostly explored were liquid aluminum, gallium and indium. The main purpose of this project was to exploit the potential of metallic fluxes as high temperature solvent for materials discovery in the broad class of intermetallics. This work opened new paths to compound formation. We discovered many new Si (or Ge)-based compounds with novel structures, bonding and physicochemical properties. We created new insights about the reaction chemistry that is responsible for stabilizing the new materials. We also studied the structural and compositional relationships to understand their properties. We investigated the use of Group-13 metals Al, Ga and In as solvents and have generated a wide variety of new results including several new ternary and quaternary materials with fascinating structures and properties as well as new insights as to how these systems are stabilized in the fluxes. The project focused on reactions of metals from the rare earth element family in combination with transition metals with Si and Ge. For example molten gallium has serves both as a reactive and non-reactive solvent in the preparation and crystallization of intermetallics in the system RE/M/Ga/Ge(Si). Molten indium behaves similarly in that it too is an excellent reaction medium, but it gives compounds that are different from those obtained from gallium. Some of the new phase identified in the aluminide class are complex phases and may be present in many advanced Al-matrix alloys. Such phases play a key role in determining (either beneficially or detrimentally) the mechanical properties of advanced Al-matrix alloys. This project enhanced our basic knowledge of the solid state chemistry

  19. Symposium on the Physical Chemistry of Solar Energy Conversion, Indianapolis American Chemical Society Meetings, Fall 2013

    Energy Technology Data Exchange (ETDEWEB)

    Lian, Tianquan [PI, Emory Univ.

    2013-09-20

    The Symposium on the Physical Chemistry of Solar Energy Conversion at the Fall ACS Meeting in Indianapolis, IN (Sept. 8-12) featured the following sessions (approx. 6 speakers per session): (1) Quantum Dots and Nanorods for Solar Energy Conversion (2 half-day sessions); (2) Artificial Photosynthesis: Water Oxidation; (3) Artificial Photosynthesis: Solar Fuels (2 half-day sessions); (4) Organic Solar Cells; (5) Novel Concepts for Solar Energy Conversion (2 half-day sessions); (6) Emerging Techniques for Solar Energy Conversion; (7) Interfacial Electron Transfer

  20. Support for chemistry symposia at the 2011 American Association for the Advancement of Science meeting, February 17-21 2011

    Energy Technology Data Exchange (ETDEWEB)

    Casey, Charles [Univ. of Wisconsin, Madison, WI (United States)

    2011-08-20

    This proposal supported Chemistry Symposia at the 2011 American Association for the Advancement of Science (AAAS) Meeting in Washington, DC February 17-21, 2011. The Chemistry Section of AAAS presented an unusually strong set of symposia for the 2011 AAAS meeting to help celebrate the 2011 International Year of Chemistry. The AAAS meeting provided an unusual opportunity to convey the excitement and importance of chemistry to a very broad audience and allowed access to a large contingent of the scientific press. Excellent suggestions for symposia were received from AAAS Chemistry Fellows and from the chairs of the American Chemical Society Technical Divisions. The AAAS Chemistry executive committee selected topics that would have wide appeal to scientists, the public, and the press for formal proposals of symposia. The symposia proposals were peer reviewed by AAAS. The Chemistry Section made a strong case to the program selection committee for approval of the chemistry symposia and 6 were approved for the 2011 annual meeting. The titles of the approved symposia were: (1) Powering the Planet: Generation of Clean Fuels from Sunlight and Water, (2) Biological Role and Consequences of Intrinsic Protein Disorder, (3) Chemically Speaking: How Organisms Talk to Each Other, (4) Molecular Self-Assembly and Artificial Molecular Machines, (5) Frontiers in Organic Materials for Information Processing, Energy and Sensors, and (6) Celebrating Marie Curie's 100th Anniversary of Her Nobel Prize in Chemistry. The Chemistry Section of AAAS is provided with funds to support only 1-2 symposia a year. Because of the much greater number of symposia approved in conjunction with observance of the 2011 International Year of Chemistry, additional support was sought from DOE to help support the 30 invited speakers and 8 symposia moderators/organizers. Support for the symposia provided the opportunity to highlight the excitement of current chemical research, to educate the public about

  1. Proceedings of the meeting on tunneling reaction and low temperature chemistry, 97 October. Tunneling reaction and quantum medium

    Energy Technology Data Exchange (ETDEWEB)

    Miyazaki, Tetsuo; Aratono, Yasuyuki; Ichikawa, Tsuneki; Shiotani, Masaru [eds.

    1998-02-01

    Present report is the proceedings of the 3rd Meeting on Tunneling Reaction and Low Temperature Chemistry held in Oct. 13 and 14, 1997. The main subject of the meeting is `Tunneling Reaction and Quantum Medium`. In the meeting, the physical and chemical phenomena in the liquid helium such as quantum nucleation, spectroscopy of atoms and molecules, and tunneling abstraction reaction of tritium atom were discussed as the main topics as well as the tunneling reactions in the solid hydrogen and organic compounds. Through the meetings held in 1995, 1996, and 1997, the tunneling phenomena proceeding at various temperatures (room temperature to mK) in the wide fields of chemistry, biology, and physics were discussed intensively and the importance of the tunneling phenomena in the science has been getting clear. The 12 of the presented papers are indexed individually. (J.P.N.)

  2. Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012).

    Science.gov (United States)

    Foffi, G; Pastore, A; Piazza, F; Temussi, P A

    2013-08-02

    conference held in Ascona from 10 to 14 June 2012. In the unique scenario of the Maggiore lake and absorbed in the magic atmosphere of the Centro Stefano Franscini (CSF) at Monte Verità, we enjoyed three-and-a-half days of intense and inspiring activity, where not only many of the most prominent scientists working on macromolecular crowding, but also experts in closely related fields such as colloids and soft matter presented their work. The meeting was intended and has been organized to bring theoreticians and experimentalists together in the attempt to promote an active dialogue. Moreover, we wanted different disciplines to be represented, notably physics and chemistry, besides biology, as cross-fertilization is proving an increasingly fundamental source of inspiration and advancement. This issue of Physical Biology (PB) features a selection of the oral contributions presented at the conference, expanded in the form of research or review articles. PB, one of the scientific journals of the Institute of Physics (IOP), is one of the most dynamic and lively forums active at the interface between biology on one side, and physics and mathematics on the other. As its mission is stated by IOP, PB 'focuses on research in which physics-based approaches lead to new insights into biological systems at all scales of space and time, and all levels of complexity'. For these reasons, and also in view of its high reputation and broad readership, PB appears to be the ideal place for disseminating the thriving pieces of research presented at the conference. We are extremely grateful to PB and its kind and efficient editorial staff who helped make this issue a great scientific follow-up to the conference. The opening lecture of the conference, the first of four day-opening keynote lectures, was given by Allen P Minton from NIH (USA), possibly the most influential among the pioneers in the field. He provided a lucid and well-thought-out overview of the concept of macromolecular crowding

  3. Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012)

    Science.gov (United States)

    Foffi, G.; Pastore, A.; Piazza, F.; Temussi, P. A.

    2013-08-01

    held in Ascona from 10 to 14 June 2012. In the unique scenario of the Maggiore lake and absorbed in the magic atmosphere of the Centro Stefano Franscini (CSF) at Monte Verità, we enjoyed three-and-a-half days of intense and inspiring activity, where not only many of the most prominent scientists working on macromolecular crowding, but also experts in closely related fields such as colloids and soft matter presented their work. The meeting was intended and has been organized to bring theoreticians and experimentalists together in the attempt to promote an active dialogue. Moreover, we wanted different disciplines to be represented, notably physics and chemistry, besides biology, as cross-fertilization is proving an increasingly fundamental source of inspiration and advancement. This issue of Physical Biology (PB) features a selection of the oral contributions presented at the conference, expanded in the form of research or review articles. PB, one of the scientific journals of the Institute of Physics (IOP), is one of the most dynamic and lively forums active at the interface between biology on one side, and physics and mathematics on the other. As its mission is stated by IOP, PB 'focuses on research in which physics-based approaches lead to new insights into biological systems at all scales of space and time, and all levels of complexity'. For these reasons, and also in view of its high reputation and broad readership, PB appears to be the ideal place for disseminating the thriving pieces of research presented at the conference. We are extremely grateful to PB and its kind and efficient editorial staff who helped make this issue a great scientific follow-up to the conference. The opening lecture of the conference, the first of four day-opening keynote lectures, was given by Allen P Minton from NIH (USA), possibly the most influential among the pioneers in the field. He provided a lucid and well-thought-out overview of the concept of macromolecular crowding through an

  4. Uncertainty and error in complex plasma chemistry models

    Science.gov (United States)

    Turner, Miles M.

    2015-06-01

    Chemistry models that include dozens of species and hundreds to thousands of reactions are common in low-temperature plasma physics. The rate constants used in such models are uncertain, because they are obtained from some combination of experiments and approximate theories. Since the predictions of these models are a function of the rate constants, these predictions must also be uncertain. However, systematic investigations of the influence of uncertain rate constants on model predictions are rare to non-existent. In this work we examine a particular chemistry model, for helium-oxygen plasmas. This chemistry is of topical interest because of its relevance to biomedical applications of atmospheric pressure plasmas. We trace the primary sources for every rate constant in the model, and hence associate an error bar (or equivalently, an uncertainty) with each. We then use a Monte Carlo procedure to quantify the uncertainty in predicted plasma species densities caused by the uncertainty in the rate constants. Under the conditions investigated, the range of uncertainty in most species densities is a factor of two to five. However, the uncertainty can vary strongly for different species, over time, and with other plasma conditions. There are extreme (pathological) cases where the uncertainty is more than a factor of ten. One should therefore be cautious in drawing any conclusion from plasma chemistry modelling, without first ensuring that the conclusion in question survives an examination of the related uncertainty.

  5. Organic chemistry. Nanomole-scale high-throughput chemistry for the synthesis of complex molecules.

    Science.gov (United States)

    Buitrago Santanilla, Alexander; Regalado, Erik L; Pereira, Tony; Shevlin, Michael; Bateman, Kevin; Campeau, Louis-Charles; Schneeweis, Jonathan; Berritt, Simon; Shi, Zhi-Cai; Nantermet, Philippe; Liu, Yong; Helmy, Roy; Welch, Christopher J; Vachal, Petr; Davies, Ian W; Cernak, Tim; Dreher, Spencer D

    2015-01-02

    At the forefront of new synthetic endeavors, such as drug discovery or natural product synthesis, large quantities of material are rarely available and timelines are tight. A miniaturized automation platform enabling high-throughput experimentation for synthetic route scouting to identify conditions for preparative reaction scale-up would be a transformative advance. Because automated, miniaturized chemistry is difficult to carry out in the presence of solids or volatile organic solvents, most of the synthetic "toolkit" cannot be readily miniaturized. Using palladium-catalyzed cross-coupling reactions as a test case, we developed automation-friendly reactions to run in dimethyl sulfoxide at room temperature. This advance enabled us to couple the robotics used in biotechnology with emerging mass spectrometry-based high-throughput analysis techniques. More than 1500 chemistry experiments were carried out in less than a day, using as little as 0.02 milligrams of material per reaction.

  6. Chemistry of dihydrogen complexes containing only phosphorus co-ligands

    Indian Academy of Sciences (India)

    Balaji R Jagirdar; Nisha Mathew

    2002-08-01

    A series of new dicationic dihydrogen complexes of ruthenium of the type cis-[(dppm)2Ru(2-H2)(L)][BF4]2 (dppm = Ph2PCH2PPh2; L = phosphite) have been prepared by protonating the precursor hydride complexes cis-[(dppm)2Ru(H)(L)][BF4] using HBF4$\\cdot$Et2O. The precursor hydride complexes have been obtained from trans-[(dppm)2Ru(H)(L)][BF4] (L = phosphite) via a rare acidcatalysed isomerization reaction in six coordinate species. The trans-[(dppm)2Ru(H)(L)][BF4] complexes (L = phosphine) upon protonation gave the isomerized derivatives, however, further addition of acid resulted in a five-coordinate species, [(dppm)2RuCl]+ presumably via an intermediate phosphine dihydrogen complex. The electronic as well as the steric properties of the co-ligands seem to strongly influence the structure-reactivity behaviour of this series of complexes.

  7. Phase Chemistry of the Complexes of RE Amino Acids

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Forty-three phase diagrams of ternary system concerning rare earth salts, α-amino acids and water, which were constructed by phase equilibrium methods, were expounded. The influences of the factors such as cations, anions, the structure of amino acids, temperature on the phase diagrams were discussed. Under the guidance of phase equilibrium results, over 150 new solid complexes were prepared. IR, reflecting, UV, FS, and Raman spectra for these complexes were investigated and the regularity of “tripartite effect”, “tetrad effect”, “Nephelanxetic effect”, “Oddo-Harkins” was observed. Thermal decomposition processes of the complexes were confirmed. Based on the comparison with the known crystal structures of rare earth-amino acid-complexes, an estimation method for predicting the crystal structure data of series complexes was founded. The constant volume combustion energies of the complexes were determined by RBC-1 type rotating bomb calorimeter. The standard enthalpies of combustion and standard enthalpies of formation were calculated for these complexes.

  8. Nuclear chemistry. Synthesis and detection of a seaborgium carbonyl complex.

    Science.gov (United States)

    Even, J; Yakushev, A; Düllmann, Ch E; Haba, H; Asai, M; Sato, T K; Brand, H; Di Nitto, A; Eichler, R; Fan, F L; Hartmann, W; Huang, M; Jäger, E; Kaji, D; Kanaya, J; Kaneya, Y; Khuyagbaatar, J; Kindler, B; Kratz, J V; Krier, J; Kudou, Y; Kurz, N; Lommel, B; Miyashita, S; Morimoto, K; Morita, K; Murakami, M; Nagame, Y; Nitsche, H; Ooe, K; Qin, Z; Schädel, M; Steiner, J; Sumita, T; Takeyama, M; Tanaka, K; Toyoshima, A; Tsukada, K; Türler, A; Usoltsev, I; Wakabayashi, Y; Wang, Y; Wiehl, N; Yamaki, S

    2014-09-19

    Experimental investigations of transactinoide elements provide benchmark results for chemical theory and probe the predictive power of trends in the periodic table. So far, in gas-phase chemical reactions, simple inorganic compounds with the transactinoide in its highest oxidation state have been synthesized. Single-atom production rates, short half-lives, and harsh experimental conditions limited the number of experimentally accessible compounds. We applied a gas-phase carbonylation technique previously tested on short-lived molybdenum (Mo) and tungsten (W) isotopes to the preparation of a carbonyl complex of seaborgium, the 106th element. The volatile seaborgium complex showed the same volatility and reactivity with a silicon dioxide surface as those of the hexacarbonyl complexes of the lighter homologs Mo and W. Comparison of the product's adsorption enthalpy with theoretical predictions and data for the lighter congeners supported a Sg(CO)6 formulation.

  9. Prebiotic coordination chemistry: The potential role of transition-metal complexes in the chemical evolution

    Science.gov (United States)

    Beck, M.

    1979-01-01

    In approaching the extremely involved and complex problem of the origin of life, consideration of the coordination chemistry appeared not only as a possibility but as a necessity. The first model experiments appear to be promising because of prebiotic-type synthesis by means of transition-metal complexes. It is especially significant that in some instances various types of vitally important substances (nucleic bases, amino acids) are formed simultaneously. There is ground to hope that systematic studies in this field will clarify the role of transition-metal complexes in the organizatorial phase of chemical evolution. It is obvious that researchers working in the fields of the chemistry of cyano and carbonyl complexes, and of the catalytic effect of transition-metal complexes are best suited to study these aspects of the attractive and interesting problem of the origin of life.

  10. Chemistry and applications of organotin(IV) complexes of Schiff bases.

    Science.gov (United States)

    Nath, Mala; Saini, Pramendra K

    2011-07-21

    Schiff bases are the most widely used versatile ligands, able to coordinate many elements and to stabilize them in various oxidation states. Recently, this class of compounds has been employed as models for biological systems, and in control of stereochemistry in six-coordinate transition metal complexes. Recently, the chemistry of organotin(IV) complexes of Schiff bases has also stemmed from their antitumour, antimicrobial, antinematicidal, anti-insecticidal and anti-inflammatory activities. Furthermore, organotin(IV) complexes of Schiff bases present a wide variety of interesting structural possibilities. Both aliphatic and aromatic Schiff bases in their neutral and deprotonated forms have been used to yield adducts and chelates with variable stoichiometry and different modes of coordination. This critical review (>155 references) focuses upon the chemistry and biological applications of organotin(IV) complexes of Schiff bases reported in the past 15 years. Thermal behavior of these complexes is also discussed.

  11. Quantum Chemistry Calculation of Quercetin-silver Complex

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    Three possible molecular structures of quercetin-silver complexes obtained from the reaction of quercetin and Ag+ in equivalent molar ratio were designed and optimized by using Gaussian 98 program at the B3LYP/LanL2DZ basis set. Through theoretical analysis, one of the three designed structures is discovered to have the most stable coordination position. Then its geometry structure, natural bond orbital analyses, vibrational frequency and biological activity were performed. The results show that it has good stability and relatively stronger antioxidative activity because it is favorably attacked by O2-*. Therefore theoretical foundation is provided for the development of new quercetin metal complexes with higher activity antioxidants.

  12. Pyrazine-based organometallic complex: synthesis, characterization, and supramolecular chemistry.

    Science.gov (United States)

    Bhowmick, Sourav; Chakraborty, Sourav; Das, Atanu; Rajamohanan, P R; Das, Neeladri

    2015-03-16

    The design, synthesis, and characterization of a new pyrazine-based ditopic platinum(II) organometallic complex are reported. The molecular structure of the organoplatinum pyrazine dipod was determined by single-crystal X-ray crystallography. The potential utility of this organometallic ditopic acceptor as a building block in the construction of neutral metallasupramolecular macrocycles containing the pyrazine motif was explored. Pyrazine motifs containing supramolecules were characterized by multinuclear NMR (including (1)H DOSY), mass spectrometry, and elemental analysis. The geometry of each supramolecular framework was optimized by employing the PM6 semiempirical molecular orbital method to predict its shape and size. The ability of the pyrazine-based organoplatinum complex to act as a host for nitroaromatic guest (2,4-dinitrotoluene and PA) molecules was explored by isothermal titration calorimetry (ITC). The binding stoichiometry and thermodynamic parameters of these host-guest complexation reactions were evaluated using ITC. Theoretical calculations were performed to obtain insight into the binding pattern between the organometallic host and nitroaromatic guests. The preferable binding propensity of the binding sites of complex 1 for both nitroaromatics (PA and 2,4-dinitrotoluene) determined by molecular simulation studies corroborates well with the experimental results as obtained by ITC experiments.

  13. Actinide-specific complexing agents: their structural and solution chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Raymond, K.N.; Freeman, G.E.; Kappel, M.J.

    1983-07-01

    The synthesis of a series of tetracatecholate ligands designed to be specific for Pu(IV) and other actinide(IV) ions has been achieved. Although these compounds are very effective as in vivo plutonium removal agents, potentiometric and voltammetric data indicate that at neutral pH full complexation of the Pu(IV) ion by all four catecholate groups does not occur. Spectroscopic results indicate that the tetracatecholates, 3,4,3-LICAMS and 3,4,3-LICAMC, complex Am(III). The Am(IV)/(III)-catecholate couple (where catecholate = 3,4,3-LICAMS or 3,4,3-LICAMC) is not observed, but may not be observable due to the large currents associated with ligand oxidation. However, within the potential range where ligand oxidation does not occur, these experiments indicate that the reduction potential of free Am(IV)/(III) is probably greater than or equal to + 2.6 V vs NHE or higher. Proof of the complexation of americium in the trivalent oxidation state by 3,4,3-LICAMS and 3,4,3-LICAMC elimates the possibility of tetracatholates stabilizing Am(IV) in vivo.

  14. Proceedings of the meeting on tunneling reaction and low temperature chemistry, 98 August. Tunneling reaction and its theory

    Energy Technology Data Exchange (ETDEWEB)

    Miyazaki, Tetsuo; Aratono, Yasuyuki; Ichikawa, Tsuneki; Shiotani, Masaru [eds.

    1998-10-01

    Present report is the proceedings of the 4th Meeting on Tunneling Reaction and Low Temperature Chemistry held in August 3 and 4, 1998. The main subject of the meeting is `Tunneling Reaction and Its Theory`. In the present meeting the theoretical aspects of tunneling phenomena in the chemical reaction were discussed intensively as the main topics. Ten reports were presented on the quantum diffusion of muon and proton in the metal and H{sub 2}{sup -} anion in the solid para-hydrogen, the theory of tunnel effect in the nuclear reaction and the tunneling reaction in the organic compounds. One special lecture was presented by Prof. J. Kondo on `Proton Tunneling in Solids`. The 11 of the presented papers are indexed individually. (J.P.N.)

  15. Para-Functionalized NCN-Pincer Palladium and Platinum Complexes as Building Blocks in Organometallic Chemistry

    NARCIS (Netherlands)

    Slagt, Martijn Quico

    2002-01-01

    A rapidly evolving field in chemistry is the application of organometallic and coordination complexes as building blocks or active components for the construction of new materials exhibiting specific catalytic, redox, optical or sensor activities. A central theme in the construction of these inorgan

  16. A different 'spin' on rhenium chemistry. synthetic approaches and perspectives of 17-electron rhenium complexes.

    Science.gov (United States)

    Zobi, Fabio

    2010-01-01

    Transition metal complexes of rhenium and technetium find wide application in nuclear medicine and the chemistry of these elements is still the focus of intense research efforts. For therapeutic and diagnostic applications, currently much attention is dedicated to the development of new targeting strategies aimed at appending the metal complexes to biological vectors (e.g. a peptide) for a site-specific delivery of the radionuclides. Advancements in radiopharmacy, however, will not only arise from the development of new targeted strategies but also from the exploration of the chemistry of these elements in their unusual oxidation states. In this respect the even number oxidation states of Re and Tc (i.e. +II, +IV and +VI) are relatively poorly understood. In particular, stable and substitutionally labile mononuclear 17-electron species of the elements (+II, d(5)) are a rarely encountered class of complexes. In this review we present our recent developments in the field of rhenium (II) chemistry with emphasis on the novel synthetic strategies we have recently introduced. We will also describe how the unique chemical and electronic properties of Re(II)-based complexes may provide a potentially new approach for applications in inorganic medicinal chemistry.

  17. Emergence of complex chemistry on an organic monolayer.

    Science.gov (United States)

    Prins, Leonard J

    2015-07-21

    In many origin-of-life scenarios, inorganic materials, such as FeS or mineral clays, play an important role owing to their ability to concentrate and select small organic molecules on their surface and facilitate their chemical transformations into new molecules. However, considering that life is made up of organic matter, at a certain stage during the evolution the role of the inorganic material must have been taken over by organic molecules. How this exactly happened is unclear, and, indeed, a big gap separates the rudimentary level of organization involving inorganic materials and the complex organization of cells, which are the building blocks of life. Over the past years, we have extensively studied the interaction of small molecules with monolayer-protected gold nanoparticles (Au NPs) for the purpose of developing innovative sensing and catalytic systems. During the course of these studies, we realized that the functional role of this system is very similar to that typically attributed to inorganic surfaces in the early stages of life, with the important being difference that the functional properties (molecular recognition, catalysis, signaling, adaptation) originate entirely from the organic monolayer rather than the inorganic support. This led us to the proposition that this system may serve as a model that illustrates how the important role of inorganic surfaces in dictating chemical processes in the early stages of life may have been taken over by organic matter. Here, we reframe our previously obtained results in the context of the origin-of-life question. The following functional roles of Au NPs will be discussed: the ability to concentrate small molecules and create different local populations, the ability to catalyze the chemical transformation of bound molecules, and, finally, the ability to install rudimentary signaling pathways and display primitive adaptive behavior. In particular, we will show that many of the functional properties of the system

  18. Trivalent metallocene chemistry of some uranium, titanium, and zirconium complexes

    Energy Technology Data Exchange (ETDEWEB)

    Lukens, Jr., Wayne Wendell [Univ. of California, Berkeley, CA (United States)

    1995-05-01

    Dicyclopentadienyluranium halide dimers have been prepared and their solution behavior examined. These molecules exist as dimers in solution, and the halide ligands undergo rapid site exchange on the NMR timescale above 50 C. Analogous dicyclopentadienyluranium hydroxide dimers have also been prepared; they oxidatively eliminate hydrogen to give the corresponding oxide dimers. Mechanism of this reaction is consistent with αmigration of one of the hydroxide hydrogen atoms to a uranium center followed by elimination of hydrogen. Ground state of [(Me3Si)2C5H3]3M M = Nd, U and their base adducts has been examined by variable temperature magnetic susceptibility and EPR spectroscopy. The ground state is found to be 4I9/2 with a crystal field state consisting largely of Jz = 1/2 lowest, in agreement with previous studies on tris-cyclopentadienylneodymium complexes. The zirconium metallocene Cp3Zr has been prepared, characterized crystallographically, and its reactivity studied. Its chemical behavior is controlled by presence of an electron in the non-bonding, dz2 orbital which prevents formation of base adducts Of Cp3Zr, but allows Cp3Zr to abstract atoms from other molecules. Electonic and EPR spectra of Cp*2TiX complexes, where Cp* is Me5C5 and X is a monodentate, anionic ligand such as halide, have been studied. A π-bonding spectrochemical series is developed, and trends in π-bonding ability are found similar to those in other inorganic complexes. The β-agostic interactions in Cp*2TiN(Me)Ph have been examined using variable temperature EPR spectroscopy, and the enthalpy/entropy of the interaction determined. In Cp*2TiEt, enthalpy of the β-agostic interaction is -1.9 kcal/mol. The titanocene anion, Cp*2TiLi(TMEDA) (TMEDA is N,N,N`,N`-tetramethylethylenediamine), has been

  19. Defect Chemistry and Microstructure of Complex Perovskite Barium Zinc Niobate

    Science.gov (United States)

    Peng, Ping

    1991-02-01

    This dissertation presents a systematic study of the characterization of the phase transitions, microstructures, defects and transport properties of undoped and doped complex perovskite barium zinc niobate (BZN). Complex perovskite BZN is a paraelectric material while its parent material barium titanate is ferroelectric. With codoping of (Zn + 2Nb) into Ti site, BaTiO_3 shows three distinguished features. First, the Curie temperature is lowered; second, the three phase transitions (cubic-tetragonal-orthorhombic-rhombohedral) coalesce; and lastly, the transition becomes diffuse showing a typical 2nd order phase transition compared with 1st order in undoped BaTiO_3. Complex microchemical ordering is another characteristic of BZN. Stoichiometric BZN shows a mixture of two types of ordering schemes. 1:1, 1:2 ordered microdomains and the disordered matrix co-exist. The 1:1 type ordering involves an internal charge imbalance which inhibits the growth of 1:1 type of ordered microdomains. The 1:2 type ordering is consistent with the chemical composition of BZN. These ordering patterns can be modified by either adjustment of the Zn/Nb ratio or by doping. The defect structure of the stoichiometric BZN is closely related to that of BaTiO_3. Stoichiometric BZN is an insulator with wide band gap (~ 3.70 eV). Undoped BZN has a high oxygen vacancy concentration which comes from three possible sources, such as unavoidable acceptor impurities, due to their natural abundance, Zn/Nb ratio uncertainty due to processing limitations, and high temperature ZnO loss due to sintering process. The oxygen vacancy concentration for undoped BZN lays in the neighborhood of 1500 ppm (atm.). The compensation defects for various dopants have also been identified. Both electrons and holes conduct by a small polaron mechanism. Various thermodynamic parameters, such as enthalpies of oxidation and reduction, mass action constants for intrinsic electronic disorder, oxidation and reduction have been

  20. Structure Identification Using High Resolution Mass Spectrometry Data and the EPAs Chemistry Dashboard (ACS Fall meeting)

    Science.gov (United States)

    The iCSS Chemistry Dashboard is a publicly accessible dashboard provided by the National Center for Computation Toxicology at the US-EPA. It serves a number of purposes, including providing a chemistry database underpinning many of our public-facing projects (e.g. ToxCast and Exp...

  1. Water-stable fac-{TcO₃}⁺ complexes - a new field of technetium chemistry.

    Science.gov (United States)

    Braband, Henrik

    2011-01-01

    The development of technetium chemistry has been lagging behind that of its heavier congener rhenium, primarily because the inherent radioactivity of all Tc isotopes has limited the number of laboratories that can study the chemistry of this fascinating element. Although technetium is an artificial element, it is not rare. Significant amounts of the isotope (99)Tc are produced every day as a fission byproduct in nuclear power plants. Therefore, a fundamental understanding of the chemistry of (99)Tc is essential to avoid its release into the environment. In this article the chemistry of technetium at its highest oxidation state (+VII) is reviewed with a special focus on recent developments which make water-stable complexes of the general type [TcO(3)(tacn-R)](+) (tacn-R = 1,4,7-triazacyclononane or derivatives) accessible. Complexes containing the fac-{TcO(3)}(+) core display a unique reactivity. In analogy to [OsO(4)] and [RuO(4)], complexes containing the fac-{TcO(3)}(+) core undergo with alkenes metal-mediated, vicinal cis-dihydroxylation reactions (alkene-glycol interconversion) in water via a (3+2)-cycloaddition reaction. Therefore, water-stable fac-{(99m)TcO(3)}(+) complexes pave the way for a new labeling strategy for radiopharmaceutical applications, based on (3+2)-cycloaddition reactions. This new concept for the labeling of biomolecules with small [(99m)TcO(3)(tacn-R)](+)-type complexes by way of a (3+2)-cycloaddition with alkenes is discussed in detail. The herein reported developments in high-valent technetium chemistry create a new field of research with this artificial element. This demonstrates the potential of fundamental research to provide new impetus of innovation for the development of new methods for radiopharmaceutical applications.

  2. Physical chemistry of nucleic acids and their complexes.

    Science.gov (United States)

    Ghirlando, Rodolfo; Felsenfeld, Gary

    2013-12-01

    Studies of the physical properties of nucleic acids began almost immediately following the discovery of the DNA structure. Early investigations focused on the stability and specificity of multi-strand polynucleotide complexes, then gradually on their interaction with other molecules, particularly proteins. As molecular and structural biology expanded to provide detailed information about biochemical mechanisms, physical studies eventually acquired the additional constraint that they should be relevant to functioning biological systems. We describe work in our laboratory that began with investigations of relatively simple questions about the role of electrostatic interactions in the stabilization of multi-strand nucleic acid structures, and evolved to studies of chromatin structure in vitro and within the nucleus.

  3. Reactivity of seventeen- and nineteen-valence electron complexes in organometallic chemistry

    Science.gov (United States)

    Stiegman, Albert E.; Tyler, David R.

    1986-01-01

    A guideline to the reactivity of 17- and 19-valence electron species in organometallic chemistry is proposed which the authors believe will supersede all others. The thesis holds that the reactions of 17-electron metal radicals are associatively activated with reactions proceeding through a 19-valence electron species. The disparate reaction chemistry of the 17-electron metal radicals are unified in terms of this associative reaction pathway, and the intermediacy of 19-valence electron complexes in producing the observed products is discussed. It is suggested that related associatively activated pathways need to be considered in some reactions that are thought to occur by more conventional routes involving 16- and 18-electron intermediates. The basic reaction chemistry and electronic structures of these species are briefly discussed.

  4. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany.

    Science.gov (United States)

    Bonten, Luc T C; Groenenberg, Jan E; Meesenburg, Henning; de Vries, Wim

    2011-10-01

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well.

  5. Late transition metal m-or chemistry and D6 metal complex photoeliminations

    Energy Technology Data Exchange (ETDEWEB)

    Sharp, Paul [Univ. of Missouri, Columbia, MO (United States)

    2015-07-31

    With the goal of understanding and controlling photoreductive elimination reactions from d6 transition metal complexes as part of a solar energy storage cycle we have investigated the photochemistry of Pt(IV) bromo, chloro, hydroxo, and hydroperoxo complexes. Photoreductive elimination reactions occur for all of these complexes and appear to involve initial Pt-Br, Pt-Cl, or Pt-O bond fission. In the case of Pt-OH bond fission, the subsequent chemistry can be controlled through hydrogen bonding to the hydroxo group.

  6. Unraveling the complex chemistry using dimethylsilane as a precursor gas in hot wire chemical vapor deposition.

    Science.gov (United States)

    Toukabri, Rim; Shi, Yujun

    2014-05-07

    The gas-phase reaction chemistry when using dimethylsilane (DMS) as a source gas in a hot-wire chemical vapor deposition (CVD) process has been studied in this work. The complex chemistry is unraveled by using a soft 10.5 eV single photon ionization technique coupled with time-of-flight mass spectrometry in combination with the isotope labelling and chemical trapping methods. It has been demonstrated that both free-radical reactions and those involving silylene/silene intermediates are important. The reaction chemistry is characterized by the formation of 1,1,2,2-tetramethyldisilane (TMDS) from dimethylsilylene insertion into the Si-H bond of DMS, trimethylsilane (TriMS) from free-radical recombination, and 1,3-dimethyl-1,3-disilacyclobutane (DMDSCB) from the self dimerization of either dimethylsilylene or 1-methylsilene. At low filament temperatures and short reaction time, silylene chemistry dominates. The free-radical reactions become more important with increasing temperature and time. The same three products have been detected when using tantalum and tungsten filaments, indicating that changing the filament material from Ta to W does not affect much the gas-phase reaction chemistry when using DMS as a source gas in a hot-wire CVD reactor.

  7. Heavy metal music meets complexity and sustainability science.

    Science.gov (United States)

    Angeler, David G

    2016-01-01

    This paper builds a bridge between heavy metal music, complexity theory and sustainability science to show the potential of the (auditory) arts to inform different aspects of complex systems of people and nature. The links are described along different dimensions. This first dimension focuses on the scientific aspect of heavy metal. It uses complex adaptive systems theory to show that the rapid diversification and evolution of heavy metal into multiple subgenres leads to a self-organizing and resilient socio-musicological system. The second dimension builds on the recent use of heavy metal as a critical thinking model and educational tool, emphasizing the artistic component of heavy metal and its potential to increase people's awareness of environmental sustainability challenges. The relationships between metal, complexity theory and sustainability are first discussed independently to specifically show mechanistic links and the reciprocal potential to inform one domain (science) by the other (metal) within these dimensions. The paper concludes by highlighting that these dimensions entrain each other within a broader social-cultural-environmental system that cannot be explained simply by the sum of independent, individual dimensions. Such a unified view embraces the inherent complexity with which systems of people and nature interact. These lines of exploration suggest that the arts and the sciences form a logical partnership. Such a partnership might help in endeavors to envision, understand and cope with the broad ramifications of sustainability challenges in times of rapid social, cultural, and environmental change.

  8. Silane meets click chemistry: towards the functionalization of wet bacterial cellulose sheets.

    Science.gov (United States)

    Hettegger, Hubert; Sumerskii, Ivan; Sortino, Salvatore; Potthast, Antje; Rosenau, Thomas

    2015-02-01

    The modification of cellulosic materials is of great interest in materials research. Wet bacterial cellulose sheets were modified by an alkoxysilane under mild conditions to make them accessible to click chemistry derivatization. For this purpose (3-azidopropyl)triethoxysilane was grafted covalently onto the cellulosic surface. The silanized bacterial cellulose sheets were characterized comprehensively by attenuated total reflectance FTIR spectroscopy, solid-state NMR spectroscopy, thermogravimetric analysis, SEM with energy-dispersive X-ray spectroscopy, and elemental analysis. To demonstrate subsequent click chemistry functionalization, a new fluorophore based on fluorescein was synthesized and clicked to the silane-modified bacterial cellulose. The new method renders bacterial cellulose and other never-dried cellulosic materials susceptible to direct and facile functionalization in an aqueous medium without the need to work in water-free organic phases or to employ extensive protecting group chemistry and functional group interconversion.

  9. Remote sensing of atmospheric chemistry; Proceedings of the Meeting, Orlando, FL, Apr. 1-3, 1991

    Science.gov (United States)

    Mcelroy, James L. (Editor); Mcneal, Robert J. (Editor)

    1991-01-01

    The present volume on remote sensing of atmospheric chemistry discusses special remote sensing space observations and field experiments to study chemical change in the atmosphere, network monitoring for detection of stratospheric chemical change, stratospheric chemistry studies, and the combining of model, in situ, and remote sensing in atmospheric chemistry. Attention is given to the measurement of tropospheric carbon monoxide using gas filter radiometers, long-path differential absorption measurements of tropospheric molecules, air quality monitoring with the differential optical absorption spectrometer, and a characterization of tropospheric methane through space-based remote sensing. Topics addressed include microwave limb sounder experiments for UARS and EOS, an overview of the spectroscopy of the atmosphere using an FIR emission experiment, the detection of stratospheric ozone trends by ground-based microwave observations, and a FIR Fabry-Perot spectrometer for OH measurements.

  10. Analysis of Finnish chemistry Matriculation Examination questions according to Cognitive Complexity

    Directory of Open Access Journals (Sweden)

    Greta Tikkanen

    2012-12-01

    Full Text Available This paper presents an analysis of Finnish chemistry matriculation examination questions according to cognitive complexity. The research data consisted of 257 questions from 28 matriculation examinations between 1996 and 2009. Qualitative approach and theory-driven content analysis method using Bloom’s revised Taxonomy of Cognitive Objectives were employed in the research. The categories of the higher-order (HOCS and lower-order cognitive skills (LOCS were formed on the basis of earlier research. This research was guided by the following question: What kinds of cognitive skills and knowledge do Finnish chemistry matriculation examination questions require? The research indicates that the examinations were cognitively demanding. The majority (77% of the questions required higher-order cognitive skills. The Bloom’s revised Taxonomy of Cognitive Objectives as used in this research gives a useful way for designing or analysing chemistry summative assessment tools. All three higher-order cognitive skills (HOCS categories should be more evenly presented in chemistry matriculation examinations.

  11. Probing the chemistry, electronic structure and redox energetics in pentavalent organometallic actinide complexes

    Energy Technology Data Exchange (ETDEWEB)

    Graves, Christopher R [Los Alamos National Laboratory; Vaughn, Anthony E [Los Alamos National Laboratory; Morris, David E [Los Alamos National Laboratory; Kiplinger, Jaqueline L [Los Alamos National Laboratory

    2008-01-01

    Complexes of the early actinides (Th-Pu) have gained considerable prominence in organometallic chemistry as they have been shown to undergo chemistries not observed with their transition- or lanthanide metal counterparts. Further, while bonding in f-element complexes has historically been considered to be ionic, the issue of covalence remains a subject of debate in the area of actinide science, and studies aimed at elucidating key bonding interactions with 5f-orbitals continue to garner attention. Towards this end, our interests have focused on the role that metal oxidation state plays in the structure, reactivity and spectral properties of organouranium complexes. We report our progress in the synthesis of substituted U{sup V}-imido complexes using various routes: (1) Direct oxidation of U{sup IV}-imido complexes with copper(I) salts; (2) Salt metathesis with U{sup V}-imido halides; (3) Protonolysis and insertion of an U{sup V}-imido alkyl or aryl complex with H-N{double_bond}CPh{sub 2} or N{triple_bond}C-Ph, respectively, to form a U{sup V}-imido ketimide complex. Further, we report and compare the crystallographic, electrochemical, spectroscopic and magnetic characterization of the pentavalent uranium (C{sub 5}Me{sub 5}){sub 2}U({double_bond}N-Ar)(Y) series (Y = OTf, SPh, C{triple_bond}C-Ph, NPh{sub 2}, OPh, N{double_bond}CPh{sub 2}) to further interrogate the molecular, electronic, and magnetic structures of this new class of uranium complexes.

  12. Big Data Meets Quantum Chemistry Approximations: The Δ-Machine Learning Approach.

    Science.gov (United States)

    Ramakrishnan, Raghunathan; Dral, Pavlo O; Rupp, Matthias; von Lilienfeld, O Anatole

    2015-05-12

    Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k isomers of C7H10O2 we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semiempirical quantum chemistry and machine learning models trained on 1 and 10% of 134k organic molecules, to reproduce enthalpies of all remaining molecules at density functional theory level of accuracy.

  13. Big Data meets Quantum Chemistry Approximations: The $\\Delta$-Machine Learning Approach

    CERN Document Server

    Ramakrishnan, Raghunathan; Rupp, Matthias; von Lilienfeld, O Anatole

    2015-01-01

    Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry. We introduce a composite strategy that adds machine learning corrections to computationally inexpensive approximate legacy quantum methods. After training, highly accurate predictions of enthalpies, free energies, entropies, and electron correlation energies are possible, for significantly larger molecular sets than used for training. For thermochemical properties of up to 16k constitutional isomers of C$_7$H$_{10}$O$_2$ we present numerical evidence that chemical accuracy can be reached. We also predict electron correlation energy in post Hartree-Fock methods, at the computational cost of Hartree-Fock, and we establish a qualitative relationship between molecular entropy and electron correlation. The transferability of our approach is demonstrated, using semi-empirical quantum chemistry and machine learning models trained on 1 and 10\\% of 134k organ...

  14. The 2009 Lindau Nobel Laureate Meeting: Roger Y. Tsien, Chemistry 2008

    OpenAIRE

    Tsien, Roger Y.

    2010-01-01

    American biochemist Roger Tsien shared the 2008 Nobel Prize in Chemistry with Martin Chalfie and Osamu Shimomura for their discovery and development of the Green Fluorescent Protein (GFP). Tsien, who was born in New York in 1952 and grew up in Livingston New Jersey, began to experiment in the basement of the family home at a young age. From growing silica gardens of colorful crystallized metal salts to attempting to synthesize aspirin, these early experiments fueled what would become Tsien's ...

  15. Multifunctionality of organometallic quinonoid metal complexes: surface chemistry, coordination polymers, and catalysts.

    Science.gov (United States)

    Kim, Sang Bok; Pike, Robert D; Sweigart, Dwight A

    2013-11-19

    Quinonoid metal complexes have potential applications in surface chemistry, coordination polymers, and catalysts. Although quinonoid manganese tricarbonyl complexes have been used as secondary building units (SBUs) in the formation of novel metal-organometallic coordination networks and polymers, the potentially wider applications of these versatile linkers have not yet been recognized. In this Account, we focus on these diverse new applications of quinonoid metal complexes, and report on the variety of quinonoid metal complexes that we have synthesized. Through the use of [(η(6)-hydroquinone)Mn(CO)3](+), we are able to modify the surface of Fe3O4 and FePt nanoparticles (NPs). This process occurs either by the replacement of oleylamine with neutral [(η(5)-semiquinone)Mn(CO)3] at the NP surface, or by the binding of anionic [(η(4)-quinone)Mn(CO)3](-) upon further deprotonation of [(η(5)-semiquinone)Mn(CO)3] at the NP surface. We have demonstrated chemistry at the intersection of surface-modified NPs and coordination polymers through the growth of organometallic coordination polymers onto the surface modified Fe3O4 NPs. The resulting magnetic NP/organometallic coordination polymer hybrid material exhibited both the unique superparamagnetic behavior associated with Fe3O4 NPs and the paramagnetism attributable to the metal nodes, depending upon the magnetic range examined. By the use of functionalized [(η(5)-semiquinone)Mn(CO)3] complexes, we attained the formation of an organometallic monolayer on the surface of highly ordered pyrolitic graphite (HOPG). The resulting organometallic monolayer was not simply a random array of manganese atoms on the surface, but rather consisted of an alternating "up and down" spatial arrangement of Mn atoms extending from the HOPG surface due to hydrogen bonding of the quinonoid complexes. We also showed that the topology of metal atoms on the surface could be controlled through the use of quinonoid metal complexes. A quinonoid

  16. Combinatorial computational chemistry approach for materials design: applications in deNOx catalysis, Fischer-Tropsch synthesis, lanthanoid complex, and lithium ion secondary battery.

    Science.gov (United States)

    Koyama, Michihisa; Tsuboi, Hideyuki; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A; Miyamoto, Akira

    2007-02-01

    Computational chemistry can provide fundamental knowledge regarding various aspects of materials. While its impact in scientific research is greatly increasing, its contributions to industrially important issues are far from satisfactory. In order to realize industrial innovation by computational chemistry, a new concept "combinatorial computational chemistry" has been proposed by introducing the concept of combinatorial chemistry to computational chemistry. This combinatorial computational chemistry approach enables theoretical high-throughput screening for materials design. In this manuscript, we review the successful applications of combinatorial computational chemistry to deNO(x) catalysts, Fischer-Tropsch catalysts, lanthanoid complex catalysts, and cathodes of the lithium ion secondary battery.

  17. Sunlight-initiated chemistry of aqueous pyruvic acid: building complexity in the origin of life.

    Science.gov (United States)

    Griffith, Elizabeth C; Shoemaker, Richard K; Vaida, Veronica

    2013-10-01

    Coupling chemical reactions to an energy source is a necessary step in the origin of life. Here, we utilize UV photons provided by a simulated sun to activate aqueous pyruvic acid and subsequently prompt chemical reactions mimicking some of the functions of modern metabolism. Pyruvic acid is interesting in a prebiotic context due to its prevalence in modern metabolism and its abiotic availability on early Earth. Here, pyruvic acid (CH3COCOOH, a C3 molecule) photochemically reacts to produce more complex molecules containing four or more carbon atoms. Acetoin (CH3CHOHCOCH3), a C4 molecule and a modern bacterial metabolite, is produced in this chemistry as well as lactic acid (CH3CHOHCOOH), a molecule which, when coupled with other abiotic chemical reaction pathways, can provide a regeneration pathway for pyruvic acid. This chemistry is discussed in the context of plausible environments on early Earth such as near the ocean surface and atmospheric aerosol particles. These environments allow for combination and exchange of reactants and products of other reaction environments (such as shallow hydrothermal vents). The result could be a contribution to the steady increase in chemical complexity requisite in the origin of life.

  18. American Chemical Society - 240th national meeting - chemistry for preventing and combating disease: part 2.

    Science.gov (United States)

    Kibble, Alexandra

    2010-10-01

    The 240th National Meeting of the American Chemical Society, held in Boston, included topics covering new therapeutic research. This conference report highlights selected presentations on (S)-adenosylhomocysteine (AHCY) inhibitors for the treatment of Alzheimer's disease, 2,4-diphenyl-1H-imidazole analogs as cannabinoid CB2 agonists for the treatment of pain, checkpoint kinase 1 (Chk1) and Aurora kinase B as therapeutic targets for cancer treatment, pyridylmethylthio derivatives as VEGFR2 inhibitors, and Janus kinase 2 (JAK2) for the treatment of myeloproliferative disorders. Investigational drugs discussed include L-002259713 (Merck & Co), AZD-1480 (AstraZeneca), CYT-387 (YM Biosciences) and ruxolitinib (Incyte).

  19. Synthesis and ligand-based reduction chemistry of boron difluoride complexes with redox-active formazanate ligands

    NARCIS (Netherlands)

    Chang, M. -C.; Otten, E.

    2014-01-01

    Mono(formazanate) boron difluoride complexes (LBF2), which show remarkably facile and reversible ligand-based redox-chemistry, were synthesized by transmetallation of bis(formazanate) zinc complexes with boron trifluoride. The one-electron reduction product [LBF2](-)[Cp2Co](+) and a key intermediate

  20. The 2009 Lindau Nobel Laureate Meeting: Sir Harold Kroto, Chemistry 1996.

    Science.gov (United States)

    Kroto, Harold

    2010-04-07

    English Chemist Harold Kroto shared the 1996 Nobel Prize in Chemistry with Robert Curl and Richard Smalley for their discovery of Fullerenes (C(60;)), molecules composed completely of carbon (C(60;)) that form hollow spheres (also known as Buckyballs), tubes, or ellipsoids. These structures hold the potential for use in future technologies ranging from drug development and antimicrobial agents, to armor and superconductors. Harold Kroto was born in Wisbech, Cambridgeshire in 1939 and grew up in Bolton. Educated at Bolton School, he entered Sheffield University in 1958 to study Chemistry. During his time there he played tennis for the university team, illustrated the university's magazine covers, and played folk music with other students. Enjoying his time at Sheffield very much, he chose to stay on and complete a Ph.D. in Chemistry under Richard Dixon. Following graduation in 1964, Kroto went on to post doc at the National Research Council (NRC) in Ottowa, Canada where microwave spectroscopy became his specialty. After two years of study at the NRC he spent a year at Bell Laboratories. He then accepted a position as a tutorial fellow at the University of Sussex, where he was soon offered a permanent position. There, he applied his expertise in microwave spectroscopy to the field of astronomy and spent several fruitful years detecting long carbon chains in the interstellar medium. Upon hearing of the work of Richard Smalley at Rice, who developed a laser that could vaporize graphite, Kroto thought they could use Smalley's instrument to see carbon chains similar to those they had observed in interstellar matter. He suggested his idea for an experiment to Bob Curl, also at Rice. In 1985 he traveled to Rice to perform the experiment (and also to visit a half-price bookstore he'd heard about in Houston). Although he felt certain that the apparatus would create the carbon chains, the experiment revealed a totally unexpected result: the spontaneous formation of spherical

  1. American Chemical Society - 240th national meeting - chemistry for preventing and combating disease: part 1.

    Science.gov (United States)

    Burt, Jessica

    2010-10-01

    The 240th National Meeting of the American Chemical Society, held in Boston, included topics covering new therapeutic research. This conference report highlights selected presentations on negative allosteric modulators of metabotropic glutamate receptor 5 (mGluR5) for the treatment of Parkinson's disease, BACE1 inhibitors and γ-secretase inhibitors for the prevention or treatment of Alzheimer's disease, opioid modulators for the treatment of reward disorders, SGLT2 inhibitors for the treatment of diabetes, backup compounds to the DPP-4 inhibitor sitagliptin (Januvia) for type 2 diabetes, and MCH R1 inhibitors for the treatment of obesity. Investigational drugs discussed include SCH-1359113 and SCH-1682496 (both Merck & Co), NGP-555 (NeuroGenetic Pharmaceuticals), ALKS-33 (Alkermes), dapagliflozin (Bristol-Myers Squibb/AstraZeneca) and GSK-882380 (GlaxoSmithKline).

  2. Polydopamine meets solid-state nanopores: a bioinspired integrative surface chemistry approach to tailor the functional properties of nanofluidic diodes.

    Science.gov (United States)

    Pérez-Mitta, Gonzalo; Tuninetti, Jimena S; Knoll, Wolfgang; Trautmann, Christina; Toimil-Molares, María Eugenia; Azzaroni, Omar

    2015-05-13

    The ability to modulate the surface chemical characteristics of solid-state nanopores is of great interest as it provides the means to control the macroscopic response of nanofluidic devices. For instance, controlling surface charge and polarity of the pore walls is one of the most important applications of surface modification that is very relevant to attain accurate control over the transport of ions through the nanofluidic architecture. In this work, we describe a new integrative chemical approach to fabricate nanofluidic diodes based on the self-polymerization of dopamine (PDOPA) on asymmetric track-etched nanopores. Our results demonstrate that PDOPA coating is not only a simple and effective method to modify the inner surface of polymer nanopores fully compatible with the fabrication of nanofluidic devices but also a versatile platform for further integration of more complex molecules through different covalent chemistries and self-assembly processes. We adjusted the chemical modification strategy to obtain various configurations of the pore surface: (i) PDOPA layer was used as primer, precursor, or even responsive functional coating; (ii) PDOPA layer was used as a platform for anchoring chemical functions via the Michael addition reaction; and (iii) PDOPA was used as a reactive layer inducing the metallization of the pore walls through the in situ reduction of metallic precursors present in solution. We believe that the transversal concept of integrative surface chemistry offered by polydopamine in combination with the remarkable physical characteristics of asymmetric nanopores constitutes a new framework to design multifunctional nanofluidic devices employing soft chemistry-based nanofunctionalization techniques.

  3. The 2009 Lindau Nobel Laureate Meeting: Roger Y. Tsien, Chemistry 2008.

    Science.gov (United States)

    Tsien, Roger Y

    2010-01-13

    American biochemist Roger Tsien shared the 2008 Nobel Prize in Chemistry with Martin Chalfie and Osamu Shimomura for their discovery and development of the Green Fluorescent Protein (GFP). Tsien, who was born in New York in 1952 and grew up in Livingston New Jersey, began to experiment in the basement of the family home at a young age. From growing silica gardens of colorful crystallized metal salts to attempting to synthesize aspirin, these early experiments fueled what would become Tsien's lifelong interest in chemistry and colors. Tsien's first official laboratory experience was an NSF-supported summer research program in which he used infrared spectroscopy to examine how metals bind to thiocyanate, for which he was awarded a $10,000 scholarship in the Westinghouse Science Talent Search. Following graduation from Harvard in 1972, Tsien attended Cambridge University in England under a Marshall Scholarship. There he learned organic chemistry --a subject he'd hated as an undergraduate-- and looked for a way to synthesize dyes for imaging neuronal activity, generating BAPTA based optical calcium indicator dyes. Following the completion of his postdoctoral training at Cambridge in 1982, Tsien accepted a faculty position at the University of California, Berkeley. There he and colleagues developed and improved numerous small molecule indicators, including indicators fura-2 and indo-1. In 1989, Tsien moved his laboratory to the University of California at San Diego, where he and his colleagues developed the enhanced mutant of GFP as a way to devise a cyclic AMP (cAMP) sensor for use in live cells. They initially engineered molecules to take advantage of the conformational change that occurs when cAMP binds to protein kinase A (PKA). By labeling one part of PKA with fluoroscein and another with a rhodamine, they hoped to detect Fluorescence Resonance Energy Transfer (FRET), which would occur when the two molecules were in close proximity. The initial experiments

  4. Meetings

    Institute of Scientific and Technical Information of China (English)

    HUGuowen; QINPeng; FENGYilun

    1994-01-01

    The International Workshop on Rice Sheath Bright Management was held in the Experimental Farm of CNRRI from Oct 10 to 15, 1993. The workshop was sponsored by IRRI and co-hosted by CNRRI. About 38 scientists from IRRI, Indonesia, South Korea, Thailand, Vietnam,Japan, Great Britain, France, Malaysia and P. R. China attended the meeting.

  5. Forensic chemistry.

    Science.gov (United States)

    Bell, Suzanne

    2009-01-01

    Forensic chemistry is unique among chemical sciences in that its research, practice, and presentation must meet the needs of both the scientific and the legal communities. As such, forensic chemistry research is applied and derivative by nature and design, and it emphasizes metrology (the science of measurement) and validation. Forensic chemistry has moved away from its analytical roots and is incorporating a broader spectrum of chemical sciences. Existing forensic practices are being revisited as the purview of forensic chemistry extends outward from drug analysis and toxicology into such diverse areas as combustion chemistry, materials science, and pattern evidence.

  6. Structural and functional models in molybdenum and tungsten bioinorganic chemistry: description of selected model complexes, present scenario and possible future scopes.

    Science.gov (United States)

    Majumdar, Amit

    2014-06-28

    A brief description about some selected model complexes in molybdenum and tungsten bioinorganic chemistry is provided. The synthetic strategies involved and their limitations are discussed. Current status of molybdenum and tungsten bioinorganic modeling chemistry is presented briefly and synthetic problems associated therein are analyzed. Possible future directions which may expand the scope of modeling chemistry are suggested.

  7. Computational chemistry insights in the REDOX Behaviour of Cr and W Fischer carbene complexes

    Science.gov (United States)

    Landman, Marile; Conradie, Jeanet; van Rooyen, Petrus H.

    2015-09-01

    An electrochemical study of a series of Fischer carbene complexes containing a hetero-aryl group showed that Cr and W carbenes exhibit different electrochemical behaviour. The Cr carbenes are oxidized in two one electron oxidation processes, namely Cr(0) to Cr(I) and Cr(I) to Cr(II). On the contrary, Fischer carbene complexes of tungsten are directly oxidized from W(0) to W(II). The first reduction process observed for both W- and Cr- carbenes, is a one electron process. A density functional theory (DFT) computational chemistry study of the electronic structure of the Cr- and W-carbenes, showed that the oxidation is metal based and the reduction is located on the carbene ligand. The DFT calculations further showed that the Cr(II) species is a triplet and the W(II) species a closed shell singlet. The DFT calculated energies of the HOMO and LUMO of the neutral carbenes relate linearly to the experimental oxidation and reduction potential, respectively. These mathematical relationships obtained can be used to predict experimentally measured potentials of related Fischer carbene complexes.

  8. Novel approach for labeling of biopolymers with DOTA complexes using in situ click chemistry for quantification.

    Science.gov (United States)

    He, Yide; Esteban-Fernández, Diego; Linscheid, Michael W

    2015-03-01

    In this work, we present a two-step labeling approach for the efficient tagging with lanthanide-containing complexes. For this purpose, derivatization of the cysteine residues with an alkyne group acting as linker was done before the DOTA complex was introduced using in situ click chemistry. The characterization of this new methodology is presented including the optimization of the labeling process, demonstration of the quantitative capabilities using both electrospray ionization mass spectrometry (ESI-MS) and inductively coupled plasma mass spectrometry (ICP-MS) detection, and study of the fragmentation behavior of the labeled peptides by collision-induced dissociation (CID) for identification purposes. The results show that, in terms of labeling efficiency, this new methodology improves previously developed DOTA-based label strategies, such as MeCAT-maleimide (metal-coded affinity tag, MeCAT-Mal) and MeCAT-iodoacetamide (MeCAT-IA) reagents. The goal of reducing the steric hindrance caused by the voluminous DOTA complex was fulfilled allowing both, quantification and identification of labeled biopolymers.

  9. Manganese(III) Schiff base complexes: chemistry relevant to the copolymerization of epoxides and carbon dioxide.

    Science.gov (United States)

    Darensbourg, Donald J; Frantz, Eric B

    2007-07-23

    Schiff base complexes of the form (acacen)Mn(III)X (acacen = N,N'-bis(acetylacetone)-1,2-ethylenediimine), where X = OAc, Cl, or N(3), have been evaluated for their ability to couple CO(2) and cyclohexene oxide in the presence of a variety of cocatalysts to provide cyclic or polycarbonates. These complexes proved to be ineffective at catalyzing this process; however, valuable information related to the coordination chemistry of these manganese Schiff bases was elucidated. Of importance, mechanistic findings as revealed by comprehensive studies involving structurally related (salen)CrX and (salen)CoX complexes strongly support the requirement of six-coordinate metal species for the effective copolymerization of CO(2) and epoxides. In the case of these Mn(III) complexes, it was determined that in chloroform or toluene solution a five-coordinate species was greatly favored over a six-coordinate species even in the presence of 20 equiv or more of various Lewis bases. Significantly epoxide monomers such as propylene oxide and cyclohexene oxide displayed no tendency to bind to these (acacen)MnX derivatives, even when used as solvents. Only in the case of excessive quantities of heterocyclic amines such as pyridine, DMAP, and DBU was spectral evidence of a six-coordinate Mn derivative observed in solution. X-ray crystal structures are provided for many of the complexes involved in this study, including the one-dimensional polymeric structures of [(acacen)MnOAc x 2H(2)O](n), [(acacen)MnN(3)](n) (mu(1,3)-N(3)), and a rare mixed bridging species [(acacen)MnN(3)](n) (mu(1,3)-N(3)/mu(1,1)-N(3)). In addition, a structure was obtained in which the unit cell contains both a (acacen)MnN(3)(DMAP) and a (acacen)MnN(3) species.

  10. Selected Contributions of the 4th European Meeting on Solar Chemistry and Photocatalysis. Environmental Applications (SPEA 4)

    Energy Technology Data Exchange (ETDEWEB)

    Malato Rodriguez, S.; Gernjak, W.; Pereze Pena, J.; Dona Rodriguez, J.M. (eds.)

    2007-11-15

    In developed countries, the importance of water as a resource and problems derived from its scarcity has led to growing social and legislative demands. As a consequence, in the last 30 years, new fields of research have opened in a search for more efficient water treatment methods. This is the case of the advanced oxidation techniques (AOTs) and their application to nonbiodegradable contaminants, which can otherwise be removed from water, but not eliminated. Fast development of research in this field has encouraged chemists, chemical engineers and related professionals to meet and debate their findings and plan new strategies for the future, working toward evermore efficient methods of wastewater treatment wherever needed. The same can be said of gaseous effluents, as emission limits for organic air pollution become stricter. Volatile organic compounds (VOCs) pose an environmental and health threat, which can be treated by adsorption, incineration, condensation, etc., or be completely destroyed by chemical methods, such as the very promising gas-phase photocatalytic air pollution treatment. The SPEA Meetings have been held against this background, particularly this fourth one, where scientists assembled to present and debate their latest achievements in low-cost treatment technologies for wastewater, gaseous effluents and polluted soils. This Special Issue of Catalysis Today was compiled from the scientific reports generated by the congress, and includes a selection of some of the most interesting work presented at the meeting. The 34-member Scientific Committee were from 11 different countries (Argentina, Chile, Finland, France, Germany, Greece, Italy, Slovakia, Spain, Switzerland, and the USA). One hundred and thirty-five delegates from 22 different countries attended the congress (representing 368 authors). One hundred and thirty-eight communications were presented, 45 oral presentations and 93 posters. Three plenary lectures, one round table and two poster

  11. Students' Learning with the Connected Chemistry (CC1) Curriculum: Navigating the Complexities of the Particulate World

    Science.gov (United States)

    Levy, Sharona T.; Wilensky, Uri

    2009-01-01

    The focus of this study is students' learning with a Connected Chemistry unit, CC1 (denotes Connected Chemistry, chapter 1), a computer-based environment for learning the topics of gas laws and kinetic molecular theory in chemistry (Levy and Wilensky 2009). An investigation was conducted into high-school students' learning with Connected…

  12. Complex interactions mediate the effects of fish farming on benthic chemistry within a region of Scotland.

    Science.gov (United States)

    Mayor, Daniel J; Solan, Martin

    2011-07-01

    Fish farms typically generate a localised gradient of both organic and inorganic pollutants in the underlying sediments. The factors governing the extent of such impacts remain poorly understood, particularly when multiple sites are considered. We used regression-type techniques to examine the drivers of sediment chemistry patterns around five Scottish fish farms that ranged in size (120-2106 tonnes) and fish species, but were located within farm illustrate that between-site variability can be high, even at this regional-scale. These effects must be accounted for when comparing the effects of fish farming at different locations. All measured chemical parameters declined rapidly as a function of distance from the cage edge, with the rate of decline depending on local current speeds. Only phosphorus concentrations increased directly with farm size. Increasing current speeds at farms carbon in the underlying sediments, whereas the opposite occurred at larger farms. The counterintuitive effect of current speed at farms above the threshold size suggests that the physical properties of the seabed at these locations favour the accumulation of organic wastes and/or that the underlying communities have a lower assimilative capacity. These imply that the environmental efficiency of fish farming activities may be further optimised by taking into account the interaction between current speed, substrate complexity and the functional characteristics of the benthos. Collectively, our analyses demonstrate that the fate of fish farm-derived wastes is complex and highlight the need for site-specific management techniques.

  13. Electronic Transitions as a Probe of Tetrahedral versus Octahedral Coordination in Nickel(II) Complexes: An Undergraduate Inorganic Chemistry Experiment.

    Science.gov (United States)

    Filgueiras, Carlos A. L.; Carazza, Fernando

    1980-01-01

    Discusses procedures, theoretical considerations, and results of an experiment involving the preparation of a tetrahedral nickel(II) complex and its transformation into an octahedral species. Suggests that fundamental aspects of coordination chemistry can be demonstrated by simple experiments performed in introductory level courses. (Author/JN)

  14. Identification of Copper(II) Complexes in Aqueous Solution by Electron Spin Resonance: An Undergraduate Coordination Chemistry Experiment.

    Science.gov (United States)

    Micera, G.; And Others

    1984-01-01

    Background, procedures, and results are provided for an experiment which examines, through electron spin resonance spectroscopy, complex species formed by cupric and 2,6-dihydroxybenzoate ions in aqueous solutions. The experiment is illustrative of several aspects of inorganic and coordination chemistry, including the identification of species…

  15. Synthesis and Characterization of Europium(III) and Terbium(III) Complexes: An Advanced Undergraduate Inorganic Chemistry Experiment

    Science.gov (United States)

    Swavey, Shawn

    2010-01-01

    Undergraduate laboratories rarely involve lanthanide coordination chemistry. This is unfortunate in light of the ease with which many of these complexes are made and the interesting and instructive photophysical properties they entail. The forbidden nature of the 4f transitions associated with the lanthanides is overcome by incorporation of…

  16. Chemistry specificity of DNA-polycation complex salt response: a simulation study of DNA, polylysine and polyethyleneimine.

    Science.gov (United States)

    Antila, Hanne S; Härkönen, Marc; Sammalkorpi, Maria

    2015-02-21

    In this work, the chemistry specific stability determining factors of DNA-polycation complexes are examined by performing all-atom molecular dynamics simulations. To this end, we conduct a systematic variation of polycation line charge through polyethyleneimine (PEI) protonation and polycation chemistry via comparison with poly-l-lysine (PLL). Our simulations show that increasing line charge of the polycation alone does not lead to more salt tolerant complexes. Instead, the effective charge compensation by the polycation correlates with the increased stability of the complex against additional salt. The salt stability of PEI-DNA complexes also links to the proton sponge property of weak polycations, commonly assumed to be behind the effectivity of PEI as a gene delivery vector. Examination of the complexes reveals the mechanism behind this behaviour; more Cl(-) ions are attracted by the protonated complexes but, in contrast to the common depiction of the proton sponge behaviour, the ion influx does not cause swelling of the complex structure itself. However, PEI protonation leads to release of PEI while DNA remains tightly bound to the complex. Jointly, these findings shed light on the stability determining factors of DNA-polycation complexes, raise charge distribution as an important stability determining contributor, and indicate that the effectivity of PEI in gene delivery is likely to result from the freed PEI facilitating gene transfection.

  17. Science Update: Inorganic Chemistry.

    Science.gov (United States)

    Rawls, Rebecca

    1981-01-01

    Describes areas of inorganic chemistry which have changed dramatically in the past year or two, including photochemistry, electrochemistry, organometallic complexes, inorganic reaction theory, and solid state chemistry. (DS)

  18. The molecular electron density distribution meeting place of X-ray diffraction and quantum chemistry intermediate - between theory and experiment

    NARCIS (Netherlands)

    Feil, Dirk

    1992-01-01

    Quantum chemistry and the concepts used daily in chemistry are increasingly growing apart. Among the concepts that are able to bridge the gap between theory and experimental practice, electron density distribution has an important place. The study of this distribution has led to new developments in

  19. Zinc complexes developed as metallopharmaceutics for treating diabetes mellitus based on the bio-medicinal inorganic chemistry.

    Science.gov (United States)

    Yoshikawa, Yutaka; Yasui, Hiroyuki

    2012-01-01

    Biological trace metals such as iron, zinc, copper, and manganese are essential to life and health of humans, and the success of platinum drugs in the cancer chemotherapy has rapidly grown interest in developing inorganic pharmaceutical agents in medicinal chemistry, that is, medicinal inorganic chemistry, using essential elements and other biological trace metals. Transition metal complexes with unique chemical structures may be useful alternatives to the drugs available to address some of the incurable diseases. In this review, we emphasize that metal complexes are an expanding of interest in the research field of treatment of diabetes mellitus. Especially, orally active anti-diabetic and anti-metabolic syndrome zinc complexes have been developed and progressed since the discovery in 2001, where several highly potent anti-diabetic zinc complexes with different coordination structures have quite recently been disclosed, using experimental diabetic animals. In all of the complexes discussed, zinc is found to be biologically active and function by interacting with some target proteins related with diabetes mellitus. The design and screening of zinc complexes with higher activity is not efficient without consideration of the translational research. For the development of a clinically useful metallopharmaceutics, the research of zinc complexes on the long-term toxicity including side effects, clear-cut evidence of target molecule for the in vivo pharmacological action, and good pharmacokinetic property are essential in the current and future studies.

  20. Human development VIII: a theory of "deep" quantum chemistry and cell consciousness: quantum chemistry controls genes and biochemistry to give cells and higher organisms consciousness and complex behavior.

    Science.gov (United States)

    Ventegodt, Søren; Hermansen, Tyge Dahl; Flensborg-Madsen, Trine; Nielsen, Maj Lyck; Merrick, Joav

    2006-11-14

    Deep quantum chemistry is a theory of deeply structured quantum fields carrying the biological information of the cell, making it able to remember, intend, represent the inner and outer world for comparison, understand what it "sees", and make choices on its structure, form, behavior and division. We suggest that deep quantum chemistry gives the cell consciousness and all the qualities and abilities related to consciousness. We use geometric symbolism, which is a pre-mathematical and philosophical approach to problems that cannot yet be handled mathematically. Using Occam's razor we have started with the simplest model that works; we presume this to be a many-dimensional, spiral fractal. We suggest that all the electrons of the large biological molecules' orbitals make one huge "cell-orbital", which is structured according to the spiral fractal nature of quantum fields. Consciousness of single cells, multi cellular structures as e.g. organs, multi-cellular organisms and multi-individual colonies (like ants) and human societies can thus be explained by deep quantum chemistry. When biochemical activity is strictly controlled by the quantum-mechanical super-orbital of the cell, this orbital can deliver energetic quanta as biological information, distributed through many fractal levels of the cell to guide form and behavior of an individual single or a multi-cellular organism. The top level of information is the consciousness of the cell or organism, which controls all the biochemical processes. By this speculative work inspired by Penrose and Hameroff we hope to inspire other researchers to formulate more strict and mathematically correct hypothesis on the complex and coherence nature of matter, life and consciousness.

  1. American Chemical Society--238th National Meeting & Exposition. Developments in medicinal chemistry: part 2. 16-20 August 2009, Washington DC, USA.

    Science.gov (United States)

    Gater, Deborah; Macauley, Donald

    2009-10-01

    The 238th National Meeting and Exposition of the American Chemical Society, held in Washington DC, included topics covering new compounds and developments in the field of medicinal chemistry. This conference report highlights selected presentations on inhibitors of PARP, a heme oxygenase 1 (HO-1) inhibitor, NS3 protease inhibitors, a corticotrophin-releasing factor 1 (CRF-1) receptor antagonist, a cannabinoid receptor antagonist, diacylglycerol acyltransferase inhibitors, cathepsin and chymase receptor inhibitors, and MAPK inhibitors. Investigational drugs discussed include veliparib (Abbott Laboratories), MK-4827 (Merck & Co Inc), OB-24 (Osta Biotechnologies), BMS-339, BMS-764459, BMS-812204 and BMS-640994 (all Bristol-Myers Squibb Co), and JNJ-10311795 (Johnson & Johnson).

  2. Divergent Coordination Chemistry: Parallel Synthesis of [2×2] Iron(II) Grid-Complex Tauto-Conformers.

    Science.gov (United States)

    Schäfer, Bernhard; Greisch, Jean-François; Faus, Isabelle; Bodenstein, Tilmann; Šalitroš, Ivan; Fuhr, Olaf; Fink, Karin; Schünemann, Volker; Kappes, Manfred M; Ruben, Mario

    2016-08-26

    The coordination of iron(II) ions by a homoditopic ligand L with two tridentate chelates leads to the tautomerism-driven emergence of complexity, with isomeric tetramers and trimers as the coordination products. The structures of the two dominant [Fe(II) 4 L4 ](8+) complexes were determined by X-ray diffraction, and the distinctness of the products was confirmed by ion-mobility mass spectrometry. Moreover, these two isomers display contrasting magnetic properties (Fe(II) spin crossover vs. a blocked Fe(II) high-spin state). These results demonstrate how the coordination of a metal ion to a ligand that can undergo tautomerization can increase, at a higher hierarchical level, complexity, here expressed by the formation of isomeric molecular assemblies with distinct physical properties. Such results are of importance for improving our understanding of the emergence of complexity in chemistry and biology.

  3. Deciphering the Complex Chemistry of Deep-Ocean Particles Using Complementary Synchrotron X-ray Microscope and Microprobe Instruments.

    Science.gov (United States)

    Toner, Brandy M; German, Christopher R; Dick, Gregory J; Breier, John A

    2016-01-19

    The reactivity and mobility of natural particles in aquatic systems have wide ranging implications for the functioning of Earth surface systems. Particles in the ocean are biologically and chemically reactive, mobile, and complex in composition. The chemical composition of marine particles is thought to be central to understanding processes that convert globally relevant elements, such as C and Fe, among forms with varying bioavailability and mobility in the ocean. The analytical tools needed to measure the complex chemistry of natural particles are the subject of this Account. We describe how a suite of complementary synchrotron radiation instruments with nano- and micrometer focusing, and X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD) capabilities are changing our understanding of deep-ocean chemistry and life. Submarine venting along mid-ocean ridges creates hydrothermal plumes where dynamic particle-forming reactions occur as vent fluids mix with deep-ocean waters. Whether plumes are net sources or sinks of elements in ocean budgets depends in large part on particle formation, reactivity, and transport properties. Hydrothermal plume particles have been shown to host microbial communities and exhibit complex size distributions, aggregation behavior, and composition. X-ray microscope and microprobe instruments can address particle size and aggregation, but their true strength is in measuring chemical composition. Plume particles comprise a stunning array of inorganic and organic phases, from single-crystal sulfides to poorly ordered nanophases and polymeric organic matrices to microbial cells. X-ray microscopes and X-ray microprobes with elemental imaging, XAS, and XRD capabilities are ideal for investigating these complex materials because they can (1) measure the chemistry of organic and inorganic constituents in complex matrices, usually within the same particle or aggregate, (2) provide strong signal-to-noise data with exceedingly small

  4. Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations.

    Science.gov (United States)

    Grimblat, Nicolas; Sarotti, Ariel M

    2016-08-22

    The calculations of NMR properties of molecules using quantum chemical methods have deeply impacted several branches of organic chemistry. They are particularly important in structural or stereochemical assignments of organic compounds, with implications in total synthesis, stereoselective reactions, and natural products chemistry. In studying the evolution of the strategies developed to support (or reject) a structural proposal, it becomes clear that the most effective and accurate ones involve sophisticated procedures to correlate experimental and computational data. Owing to their relatively high mathematical complexity, such calculations (CP3, DP4, ANN-PRA) are often carried out using additional computational resources provided by the authors (such as applets or Excel files). This Minireview will cover the state-of-the-art of these toolboxes in the assignment of organic molecules, including mathematical definitions, updates, and discussion of relevant examples.

  5. Lanthanide complexes of azidophenacyl-DO3A as new synthons for click chemistry and the synthesis of heterometallic lanthanide arrays.

    Science.gov (United States)

    Tropiano, Manuel; Kenwright, Alan M; Faulkner, Stephen

    2015-04-07

    Lanthanide complexes of azidophenacyl DO3A are effective substrates for click reactions with ethyne derivatives, giving rise to aryl triazole appended lanthanide complexes, in which the aryl triazole acts as an effective sensitising chromophore for lanthanide luminescence. They also undergo click chemistry with propargylDO3A derivatives, giving rise to heterometallic complexes.

  6. Solventless and One-Pot Synthesis of Cu(II) Phthalocyanine Complex: A Green Chemistry Experiment

    Science.gov (United States)

    Sharma, R. K.; Sharma, Chetna; Sidhwani, Indu Tucker

    2011-01-01

    With the growing awareness of green chemistry, it is increasingly important for students to understand this concept in the context of laboratory experiments. Although microwave-assisted organic synthesis has become a common and invaluable technique in recent years, there have been few procedures published for microwave-assisted inorganic synthesis…

  7. PREFACE: 4th National Meeting in Chaos, Complex System and Time Series

    Science.gov (United States)

    Raúl Hernández Montoya, Alejandro; Hernández Lemus, Enrique; Rubén Luévano Enríquez, José; Rodríguez Achach, Manuel Enrique; Vargas Madrazo, Carlos Ernesto

    2013-12-01

    The fourth edition of the National Meeting on Chaos, Complex Systems and Time Series (NMCCSTS4), or in Spanish 4a. Reunión Nacional de Caos, Sistemas Complejos y Series de Tiempo, was held from 29 November to 2 December 2011 in the University of Veracruz (Universidad Veracruzana), Campus Xalapa, at Xalapa Veracruz, México, in the beautiful House of the Lake (Casa del Lago), a late XIX century former textile factory situated in the edge of an also ancient former dam, currently a park containing three small lakes, very emblematic of Xalapa, City, the capital of the state of Veracruz, México. The previous editions of this meeting, were held in Mérida (2006), Pachuca (2008) and Puebla (2009). A clear uptrend is observed in the number of participants in this academic event from all Universities of México and abroad, going from about 15 participants in the first meeting to more than 90 in the last one. On this occasion, about 90 participants from three countries attended our event, where 29 papers (10 master lectures from top recognized national and international leaders in the fields of complexity, and 19 invited papers), one course for students and 42 posters were presented. A look at the scientific program of the NMCCSTS4, allows us to appreciate the wide range of topics and recent advances that were covered during our event; topics and recent results in the areas of biology, econophysics, sociophysics, genomics and bioinformatics, complex networks, thermodynamics, etc, were presented and discussed rigorously in a friendly, dynamical and informal atmosphere. Also, on this occasion, we celebrated Professor Miguel Angel Jiménez Montaño, for his very distinguished academic career throughout more that 50 years and as a founding member of the Faculty of Physics and AI of University of Veracruz. Prizes were awarded for the best poster presentations. The winner was Porfirio Toledo, from Faculty of Mathematics, University of Veracruz (Game theory to characterize

  8. 77 FR 485 - Wind Plant Performance-Public Meeting on Modeling and Testing Needs for Complex Air Flow...

    Science.gov (United States)

    2012-01-05

    ... of Energy Efficiency and Renewable Energy Wind Plant Performance--Public Meeting on Modeling and... validation techniques for complex flow phenomena in and around off- shore and on-shore utility-scale wind power plants. DOE is requesting this information to support the development of cost-effective wind...

  9. Coordination chemistry of sugar-phosphate complexes with palladium(II), rhenium(V) and zinc(II)

    Energy Technology Data Exchange (ETDEWEB)

    Steinborn, Christian Martin

    2013-05-21

    As described before, some studies dealing with coordination chemistry of sugar phosphates are available but no analogous complexes of Zn{sup II} have been investigated yet. The primary goal of this work is, therefore, to fill this gap. In order to stay close to the active sites of enzymes such as class-II-aldolase, the simple metal fragment Zn{sup II}(dien) is used. NMR spectroscopy is used primarily as analytical method since it enables the investigation of both complex equilibria in solution and pH dependence of metal-binding sites. Since this approach is challenging due to the fast metal-ligand exchange and the absence of CIS values, it is necessary to improve the significance of NMR data collected from sugar-phosphate complexes with Zn{sup II}. Hence, further experiments are performed with molecules similar to sugar phosphates such as reducing and methylated sugars or polyols. Beside NMR spectroscopy, crystal-structure analysis will be used to get more detailed information about the binding pattern of the complexes. Additionally, sugar-phosphate complexes of Pd{sup II} are investigated. Further experiments are conducted, on the one hand, to synthesise more sugarphosphate complexes with ReVON2 fragments, and, on the other hand, to grow crystals confirming the theory about mixed sugar-core-phosphate chelation.

  10. Gibbs Energy Changes during Cobalt Complexation: A Thermodynamics Experiment for the General Chemistry Laboratory

    Science.gov (United States)

    DeGrand, Michael J.; Abrams, M. Leigh; Jenkins, Judith L.; Welch, Lawrence E.

    2011-01-01

    By adding a large quantity of Cl[superscript -] to an aqueous solution of CoCl[subscript 2][multiplied by]6H[subscript 2]O, a mixture containing a red octahedral cobalt complex and a blue tetrahedral complex is produced. When the solution temperature is modified, the equilibrium constant, K[subscript eq], of the complexation reaction is shifted…

  11. American Chemical Society--238th National Meeting & Exposition. Developments in medicinal chemistry: part 1. 16-20 August 2009, Washington DC, USA.

    Science.gov (United States)

    Gater, Deborah; Macauley, Donald

    2009-10-01

    The 238th National Meeting and Exposition of the American Chemical Society, held in Washington DC, included topics covering new compounds and developments in the field of medicinal chemistry. This conference report highlights selected presentations on a novel KV1.5 blocker, a state-dependent CaV2.2 antagonist, therapeutic uses of macrocycles, a novel P2X7 antagonist, developments using the StaR technology platform, the optimization of a neuropeptide S receptor antagonist, and type 1 glycine transport modulators. Investigational drugs discussed include WYE-160020 (Wyeth), Trox-1 (Neuromed Pharmaceuticals Inc), ulimorelin (Tranzyme Pharma Inc), E-32224 (Ensemble Discovery Corp) and PF-03463275 (Pfizer Inc); the discontinued compound AZD-9056 is also highlighted.

  12. Cobalt complexes as internal standards for capillary zone electrophoresis-mass spectrometry studies in biological inorganic chemistry.

    Science.gov (United States)

    Holtkamp, Hannah U; Morrow, Stuart J; Kubanik, Mario; Hartinger, Christian G

    2017-01-02

    Run-by-run variations are very common in capillary electrophoretic (CE) separations and cause imprecision in both the migration times and the peak areas. This makes peak and kinetic trend identification difficult and error prone. With the aim to identify suitable standards for CE separations which are compatible with the common detectors UV, ESI-MS, and ICP-MS, the Co(III) complexes [Co(en)3]Cl3, [Co(acac)3] and K[Co(EDTA)] were evaluated as internal standards in the reaction of the anticancer drug cisplatin and guanosine 5'-monophosphate as an example of a classical biological inorganic chemistry experiment. These Co(III) chelate complexes were considered for their stability, accessibility, and the low detection limit for Co in ICP-MS. Furthermore, the Co(III) complexes are positively and negatively charged as well as neutral, allowing the detection in different areas of the electropherograms. The background electrolytes were chosen to cover a wide pH range. The compatibility to the separation conditions was dependent on the ligands attached to the Co(III) centers, with only the acetylacetonato (acac) complex being applicable in the pH range 2.8-9.0. Furthermore, because of being charge neutral, this compound could be used as an electroosmotic flow (EOF) marker. In general, employing Co complexes resulted in improved data sets, particularly with regard to the migration times and peak areas, which resulted, for example, in higher linear ranges for the quantification of cisplatin.

  13. Evolved stars as complex chemical laboratories - the quest for gaseous chemistry

    Science.gov (United States)

    Katrien Els Decin, Leen

    2015-08-01

    At the end of their life, most stars lose a large fraction of their mass through a stellar wind. The stellar winds of evolved (super)giant stars are the dominant suppliers for the pristine building blocks of the interstellar medium (ISM). Crucial to the understanding of the chemical life cycle of the ISM is hence a profound insight in the chemical and physical structure governing these stellar winds.These winds are really unique chemical laboratories in which currently more than 70 different molecules and 15 different dust species are detected. Several chemical processes such as neutral-neutral and ion-molecule gas-phase reactions, dust nucleation and growth, and photo-processes determine the chemical content of these winds. However, gas-phase and dust-nucleation chemistry for astronomical environments still faces many challenges. One should realize that only ˜15% of the rate coefficients for gas-phase reactions considered to occur in (inter/circum)stellar regions at temperatures (T) below 300K have been subject to direct laboratory determinations and that the temperature dependence of the rate constants is often not known; only ˜2% have rate constants at Teducated guesses’ for these unknown rates, sometimes forcing the network to yield predictions concurring with (astronomical) observations. Large uncertainties are inherent in this type of ‘optimized’ chemical schemes.Thanks to an ERC-CoG grant, we are now in the position to solve some riddles involved in understanding the gas-phase chemistry in evolved stars. In this presentation, I will demonstrate the need for accurate temperature-dependent gas-phase reaction rate constants and will present our new laboratory equipment built to measure the rate constants for species key in stellar wind chemistry. Specifically, we aim to obtain the rate constants of reactions involving silicon- and sulphur bearing species and HCCO for 30

  14. High-resolution imaging of complex crack chemistry in reactor steels by NanoSIMS

    Energy Technology Data Exchange (ETDEWEB)

    Lozano-Perez, S. [Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford (United Kingdom)], E-mail: Sergio.lozano-perez@materials.ox.ac.uk; Kilburn, M.R. [Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford (United Kingdom); Centre for Microscopy and Microanalysis, University of Western Australia, 35 Stirling Hwy, Crawley 6009 WA (Australia); Yamada, T.; Terachi, T. [Institute of Nuclear Safety Systems Inc, 64 Sata, Mikata-gun, Fukui 919-1205 (Japan); English, C.A. [Nexia Solutions, Harwell Business Centre, Didcot, Oxon OX11 0RA (United Kingdom); Grovenor, C.R.M. [Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford (United Kingdom)

    2008-02-29

    High-resolution analysis using a Cameca NanoSIMS 50 has been used to map the oxide chemistry in intergranular cracks in stainless steels. The technique has proven ideal for this type of sample, as it is able to discern between the different oxide layers and clarify the role of minor segregants such as boron and sulphur. Results are compared with analysis of the same sample by scanning auger microscopy and its interpretation discussed. The short time required to prepare and examine multiple regions present the NanoSIMS as an optimum tool for corrosion characterization.

  15. Chemistry of high-oxidation-state groups V and VI complexes: Novel silyl and imido complexes and the reactions of silyl and alkyl alkylidyne complexes with oxygen

    Science.gov (United States)

    Chen, Tianniu

    This dissertation describes the synthesis and characterization of the novel early transition metal (especially group VI metals) complexes free of anionic pi-ligands such as cyclopentadienyl (Cp) and studies of their reactions with oxygen and silanes. Our study of Cp-free tungsten silyl chemistry is reported. A novel d 0 tungsten silyl complex 2 [(ButCH 2)W(=CHBut)2(SiButPh2 ) (2a) ⇌ (ButCH2)2W(≡CBu t)(SiButPh2) (2b)] and an equilibrium between 2a and 2b are described in Chapter 2. The thermodynamics of this equilibrium [DeltaH° = -0.9(0.2) kcal/mol, DeltaS° = -0.6(0.8) eu] was investigated by 1H NMR. The studies of the alpha-hydrogen exchange between 2a and 2b by 2-D EXSY experiments gave kinetic parameters of the exchange: DeltaH≠ = 17.9(1.1) kcal/mol, DeltaS≠ = 1.9(5.7) eu for the forward reaction (2a → 2b) and Delta H≠ = 18.6 (1.1) kcal/mol, DeltaS ≠ = 1.9(5.7) eu for the back reaction (2b → 2a). The reaction of O2 with silyl alkylidyne 2b [(Bu tCH2)W(=CHBut)2(SiBut Ph2) (2a) ⇌ (ButCH2)2W(≡CBu t)(SiButPh2) (2b)] is described in Chapter 3. A silyl migration product (ButCH2) 2W(=O)[=C(But)(SiButPh2)] ( 5) was characterized. A siloxy analog of 2b, (Bu tCH2)2W≡CBut(OSiBu tPh2) (6), was prepared and excluded as a possible intermediate in the formation of 5. Ab initio calculations suggested a pathway involving silyl migration in 2b to give a tungsten (IV) intermediate (ButCH 2)2W=C(But)(SiButPh2) (7) prior to the reaction with O2. A crystal structure of (Me3SiCH2)2W(=O)(=CHSiMe3)(O=PMe 3)•(Me3SiCH2)3W≡CSiMe 3 (12) was obtained from the reaction of alkyl alkylidyne (Me3SiCH2)3W≡CSiMe3 with O2 in the presence of PMe3. In Chapter 4, preparation and characterization of bis(2,6-diisopropylphenylimido)molybdenum(VI) amide and silyl complexes (ArN=)2Mo(NMe2)2 (14), (ArN=)2Mo(NMe2)[Si(SiMe3) 3] (15), (ArN=)2MoCl[N(SiMe3) 2] (16), (ArN=)2Mo(NMe2)[N(SiMe 3)2] (17), and (ArN=)2Mo(NHAr) 2 (18) are reported. In addition, new bis

  16. Plutonium(IV) complexation by diglycolamide ligands - coordination chemistry insight into TODGA-based actinide separations

    NARCIS (Netherlands)

    Reilly, S.D.; Gaunt, A.J.; Scott, B.L.; Modolo, G.; Iqbal, M.; Verboom, W.; Sarsfield, M.J.

    2012-01-01

    Complexation of Pu(IV) with TMDGA, TEDGA, and TODGA diglycolamide ligands was followed by vis-NIR spectroscopy. A crystal structure determination reveals that TMDGA forms a 1:3 homoleptic Pu(IV) complex with the nitrate anions forced into the outer coordination sphere

  17. From simple to complex prebiotic chemistry in a carbon-rich universe

    Science.gov (United States)

    Lage, C.; Janot-Pacheco, E.; Domiciano de Souza, A.; Suárez, O.; Bendjoya, P.; Gadotti, D. A.

    2012-09-01

    It is well known that the main components of important biomolecules are quite common not only in the Solar System, but also in other planetary systems and in the Galactic ISM. The ubiquitous presence of C in the Universe and the unique carbon chemical properties and carbon bonding thermodynamics supports the spontaneous self-replication of monomers into larger polymers, yielding the formation of large molecules. The detection of an ever increasing number of organic molecules in the interstellar medium (ISM) by radio-telescopes and chemical analysis of meteorites boosted astrochemical theories on radiation-induced chemistry, supported by laboratory experiments. In this scenario of exogenous origin of carbon compounds, polyaromatic hydrocarbons (PAHs) may represent a resilient way of accumulating carbon as a robust cosmic reservoir. Consisting of a family of compounds with fused aromatic rings, the abundances of its larger members (50-100 carbon atoms) were estimated to be on top scores just after H2 and CO. PAHs have been detected in the ISM, in star-forming regions, ~14% of low-mass premainsequence stars, and, remarkably, in some 54% of intermediate mass stars. They have also been detected by SPITZER in distant galaxies up to z = 3. PAHs were promptly photolysed into a family of radicals if exposed to UV and oxygen-bearing molecules in laboratory. The presence of oxygenbearing molecules was shown in the laboratory to bring aromatic rings into an unstable chemistry leading to the production of e.g. alcohols, ketones and ether radicals. It has already been observed that carbon-and oxygen-rich stellar envelopes give rise to richer carbon chemistry. It appears very tempting to think that key prebiotic fragments should appear along planetary formation as C-O reaction byproducts such as methanol (CH3OH), formaldehyde (H2CO) and also simpler hydrocarbons as methyl acetylene (CH3CCH). Under an Astrobiology perspective it is plausible to map PAHs and oxygen compounds

  18. Chemistry of Platinum and Palladium Metal Complexes in Homogeneous and Heterogeneous Catalysis: A Mini Review

    Directory of Open Access Journals (Sweden)

    Mehrban Ashiq

    2013-04-01

    Full Text Available Transition metal complexes of platinum and palladium are most widely used in catalysis. Many synthetic reactions have been carried out with such complexes (used as a catalyst which have specifically polymer ligands, through hydrosilylation, acetoxylation, hydrogenation, hydro-formylation, oligo-merisation and polymerization. Almost many platinum and palladium catalysts are heterogeneous in nature i.e. the reaction taking place on a solid surface. Now from few years homogeneous catalysts which are completely soluble in the liquid phase reactant, has acknowledged too much attention, yet having small industrial applications, mainly due to the striving of platinum and palladium complexes separation from the catalytic products. More recently a transitional type of platinum and palladium catalysts have been synthesized through attachment of the activated transition metal complexes on the surface of polymer support particularly insoluble which has been establish to offer encouraging new collection of catalysts for effective research on synthesis. Many of such complexes will be based on the palladium and platinum metals group. The major objective of this review is to inaugurate the relationship among the reactivity’s of homogeneous platinum and palladium complexes and heterogeneous complexes of these metals (those bonded to the surface of metals.

  19. Design of stereoelectronically promoted super lewis acids and unprecedented chemistry of their complexes.

    Science.gov (United States)

    Foroutan-Nejad, Cina; Vicha, Jan; Marek, Radek

    2014-09-01

    A new family of stereoelectronically promoted aluminum and scandium super Lewis acids is introduced on the basis of state-of-the-art computations. Structures of these molecules are designed to minimize resonance electron donation to central metal atoms in the Lewis acids. Acidity of these species is evaluated on the basis of their fluoride-ion affinities relative to the antimony pentafluoride reference system. It is demonstrated that introduced changes in the stereochemistry of the designed ligands increase acidity considerably relative to Al and Sc complexes with analogous monodentate ligands. The high stability of fluoride complexes of these species makes them ideal candidates to be used as weakly coordinating anions in combination with highly reactive cations instead of conventional Lewis acid-fluoride complexes. Further, the interaction of all designed molecules with methane is investigated. All studied acids form stable pentavalent-carbon complexes with methane. In addition, interactions of the strongest acid of this family with very weak bases, namely, H2, N2, carbon oxides, and noble gases were investigated; it is demonstrated that this compound can form considerably stable complexes with the aforementioned molecules. To the best of our knowledge, carbonyl and nitrogen complexes of this species are the first hypothetical four-coordinated carbonyl and nitrogen complexes of aluminum. The nature of bonding in these systems is studied in detail by various bonding analysis approaches.

  20. Evaluation of phase chemistry and petrochemical aspects of Samchampi–Samteran differentiated alkaline complex of Mikir Hills, northeastern India

    Indian Academy of Sciences (India)

    Abhishek Saha; Sohini Ganguly; Jyotisankar Ray; Nilanjan Chaterjee

    2010-10-01

    The Samchampi –Samteran alkaline complex occurs as a plug-like pluton within the Precambrian granite gneisses of Mikir Hills,Assam,northeastern India and it is genetically related to Sylhet Traps.The intrusive complex is marked by dominant development of syenite within which ijolite – melteigite suite of rocks is emplaced with an arcuate outcrop pattern.Inliers of alkali pyroxenite and alkali gabbro occur within this ijolite –melteigite suite of rocks.The pluton is also traversed by younger intrusives of nepheline syenite and carbonatite.Development of sporadic,lumpy magnetite ore bodies is also recorded within the pluton.Petrographic details of the constituent lithomembers of the pluton have been presented following standard nomenclatorial rules.Overall pyroxene compositions range from diopside to aegirine augite while alkali feldspars are typically orthoclase and plagioclase in syenite corresponds to oligoclase species.Phase chemistry of nepheline is suggestive of Na-rich alkaline character of the complex.Biotite compositions are typically restricted to a uniform compositional range and they belong to ‘biotite ’field in the relevant classification scheme.Garnets (developed in syenite and melteigite)typically tend to be Ti-rich andradite,which on a closer scan can be further designated as melanites.Opaque minerals mostly correspond to magnetite.Use of Lindsley ’s pyroxene thermometric method suggests an equilibration temperature from ∼450°–600°C for melteigite/alkali gabbro and ∼400° C for syenite.Critical assessment of other thermometric methods reveals a temperature of equilibration of ∼700°–1350°C for ijolite –melteigite suite of rocks in contrast to a relatively lower equilibration temperature of ∼600° C for syenite. Geobarometric data based on pyroxene chemistry yield an equilibration pressure of 5.32 –7.72 kb for ijolite,melteigite,alkali pyroxenite,alkali gabbro and nepheline syenite.The dominant syenite member of the

  1. Conformer Hunting: An Open-Ended Computational Chemistry Exercise That Expresses Real-World Complexity and Student Forethought

    Science.gov (United States)

    Lipkowitz, Kenny B.; Robertson, Daniel

    2000-02-01

    A computational chemistry project suitable for both graduate and undergraduate classes has been developed, tested, and implemented successfully over the course of 10 years. In this project we ask students the following simple question: "Which conformer searching strategy in Spartan is the best?" To answer this question the students need to develop a working definition of what "best" means within the context of the project, design their own experiments that can address that question most suitably, carry out the calculations to derive a compelling answer, and then write their results in the form of a research paper. In addition to teaching students about potential energy surfaces, molecular modeling techniques, and stereochemistry, the pedagogical advantages of this computational chemistry exercise compared to others published in this Journal are that it (i) requires a significant amount of student forethought in addition to afterthought by forcing students to design their own experiments, (ii) demonstrates real-world levels of complexity by using molecules having multiple rotatable bonds, (iii) allows for student creativity that is missing in most other published exercises, (iv) focuses on writing in the curriculum.

  2. Chemistry of Iron N -heterocyclic carbene complexes: Syntheses, structures, reactivities, and catalytic applications

    KAUST Repository

    Riener, Korbinian

    2014-05-28

    Iron is the most abundant transition metal in Earth\\'s crust. It is relatively inexpensive, not very toxic, and environmentally benign. Undoubtedly, due to the involvement in a multitude of biological processes, which heavily rely on the rich functionalities of iron-containing enzymes, iron is one of the most important elements in nature. Additionally, three-coordinate iron complexes have been reported during the past several years. In this review, the mentioned iron NHC complexes are categorized by their main structure and reactivity attributes. Thus, monocarbene and bis-monocarbene complexes are presented first. This class is subdivided into carbonyl, nitrosyl, and halide compounds followed by a brief section on other, more unconventional iron NHC motifs. Subsequently, donor-substituted complexes bearing bi-, tri-, tetra-, or even pentadentate ligands and further pincer as well as scorpionato motifs are described.

  3. Advances in biotechnology and linking outputs to variation in complex traits: Plant and Animal Genome meeting January 2012.

    Science.gov (United States)

    Appels, R; Barrero, R; Bellgard, M

    2012-03-01

    The Plant and Animal Genome (PAG, held annually) meeting in January 2012 provided insights into the advances in plant, animal, and microbe genome studies particularly as they impact on our understanding of complex biological systems. The diverse areas of biology covered included the advances in technologies, variation in complex traits, genome change in evolution, and targeting phenotypic changes, across the broad spectrum of life forms. This overview aims to summarize the major advances in research areas presented in the plenary lectures and does not attempt to summarize the diverse research activities covered throughout the PAG in workshops, posters, presentations, and displays by suppliers of cutting-edge technologies.

  4. Bulky N-Phosphino-Functionalized N-Heterocyclic Carbene Ligands: Synthesis, Ruthenium Coordination Chemistry, and Ruthenium Alkylidene Complexes for Olefin Metathesis.

    Science.gov (United States)

    Brown, Christopher C; Rominger, Frank; Limbach, Michael; Hofmann, Peter

    2015-11-01

    Ruthenium chemistry and applications in catalytic olefin metathesis based on N-phosphino-functionalized N-heterocyclic carbene ligands (NHCPs) are presented. Alkyl NHCP Ru coordination chemistry is described, and access to several potential synthetic precursors for ruthenium alkylidene complexes is outlined, incorporating both trimethylsilyl and phenyl alkylidenes. The Ru alkylidene complexes are evaluated as potential olefin metathesis catalysts and were shown to behave in a latent fashion. They displayed catalytic activity at elevated temperatures for both ring closing metathesis and ring opening metathesis polymerization.

  5. Detecting Complex Organic Compounds Using the SAM Wet Chemistry Experiment on Mars

    Science.gov (United States)

    Freissinet, C.; Buch, A.; Glavin, D. P.; Brault, A.; Eigenbrode, J. L.; Kashyap, S.; Martin, M. G.; Miller, K.; Mahaffy, P. R.; Team, M.

    2013-12-01

    The search for organic molecules on Mars can provide important first clues of abiotic chemistry and/or extinct or extant biota on the planet. Gas Chromatography Mass Spectrometry (GC-MS) is currently the most relevant space-compatible analytical tool for the detection of organic compounds. Nevertheless, GC separation is intrinsically restricted to volatile molecules, and many molecules of astrobiological interest are chromatographically refractory or polar. To analyze these organics such as amino acids, nucleobases and carboxylic acids in the Martian regolith, an additional derivatization step is required to transform them into volatile derivatives that are amenable to GC analysis. As part of the Sample Analysis at Mars (SAM) experiment onboard Mars Science Laboratory (MSL) Curiosity rover, a single-step protocol of extraction and chemical derivatization with the silylating reagent N-methyl-N-(tert-butyldimethylsilyl)-trifluoroacetamide (MTBSTFA) has been developed to reach a wide range of astrobiology-relevant refractory organic molecules (Mahaffy et al. 2012; Stalport et al. 2012). Seven cups in the SAM instrument are devoted to MTBSTFA derivatization. However, this chemical reaction adds a protective silyl group in place of each labile hydrogen, which makes the molecule non-identifiable in common mass spectra libraries. Therefore, we have created an extended library of mass spectra of MTBSTFA derivatized compounds of interest, considering their potential occurrence in Mars soils. We then looked specifically for MTBSTFA derivatized compounds using the existing and the newly created library, in various Mars analog soils. To enable a more accurate interpretation of the in situ derivatization GC-MS results that will be obtained by SAM, the lab experiments were performed as close as possible to the SAM flight instrument experimental conditions. Our first derivatization experiments display promising results, the laboratory system permitting an extraction and detection

  6. Fighting Fenton Chemistry: A Highly Active Iron(III) Tetracarbene Complex in Epoxidation Catalysis.

    Science.gov (United States)

    Kück, Jens W; Anneser, Markus R; Hofmann, Benjamin; Pöthig, Alexander; Cokoja, Mirza; Kühn, Fritz E

    2015-12-07

    Organometallic Fe complexes with exceptionally high activities in homogeneous epoxidation catalysis are reported. The compounds display Fe(II) and Fe(III) oxidation states and bear a tetracarbene ligand. The more active catalyst exhibits activities up to 183 000 turnovers per hour at room temperature and turnover numbers of up to 4300 at -30 °C. For the Fe(III) complex, a decreased Fenton-type reactivity is observed compared with Fe(II) catalysts reported previously as indicated by a substantially lower H2 O2 decomposition and higher (initial) turnover frequencies. The dependence of the catalyst performance on the catalyst loading, substrate, water addition, and the oxidant is investigated. Under all applied conditions, the advantageous nature of the use of the Fe(III) complex is evident.

  7. Petrogenesis and tectonic setting of the Bondla mafic-ultramafic complex, western India: Inferences from chromian spinel chemistry

    Science.gov (United States)

    Ishwar-Kumar, C.; Rajesh, V. J.; Windley, B. F.; Razakamanana, T.; Itaya, T.; Babu, E. V. S. S. K.; Sajeev, K.

    2016-11-01

    Crustal-scale shear/suture zones hold prime importance because they are one of the critical parameters used for paleogeographic configurations of supercontinental assemblies. The Kumta suture, located on the western margin of peninsular India, has been interpreted as the eastern extension of the Betsimisaraka suture zone of Madagascar. This suture separates the Karwar block (ca. 3200 Ma tonalite-trondhjemite-granodiorite (TTG) and amphibolite) in the west from a quartzite-dominated shelf that overlies ca. 2571 Ma quartzo-feldspathic gneisses of the Dharwar block in the east. The NW/SE-trending Bondla ultramafic-mafic complex, situated in the arc just west of the Kumta suture, comprises gabbro, troctolite, wehrlite, dunite, peridotite, pyroxenite, chromitite and chromian spinel-bearing serpentinite. In this paper, we study the chemistry of Cr-spinels in chromitites and serpentinites to help understand their paleo-tectonic environments. The Cr-spinel in Bondla chromitites and serpentinites shows variations in Cr# [Cr/(Cr + Al)] ranging from 0.54 to 0.58 and 0.56 to 0.64 respectively; also, the Mg# [Mg/(Mg + Fe)] varies from 0.56 to 0.67 and 0.41 to 0.63 respectively. The Cr-spinels in serpentinites have strong chemical zoning with distinctive ferrian chromite rims (Mg# 0.41-0.63), whereas the Cr-spinels in chromitites are generally homogeneous with only occasional weak zoning. The spinel-core crystallization temperature in the serpentinite is estimated to be above 600 °C (the spinel stability field was calculated for equilibrium with Fo90 olivine), which suggests the core composition is chemically unaltered. The Cr-spinels in all studied samples have low-Al2O3 (15-23 wt%) and moderate to high-Cr# (0.54-0.69), suggesting derivation from a supra-subduction zone arc setting. The chemistry of clinopyroxene in serpentinite indicates a wide range of crystallization temperatures from 969 °C to 1241 °C at 1.0 GPa. The calculated parental magma composition was similar to

  8. Kinetics and Photochemistry of Ruthenium Bisbipyridine Diacetonitrile Complexes: An Interdisciplinary Inorganic and Physical Chemistry Laboratory Exercise

    Science.gov (United States)

    Rapp, Teresa L.; Phillips, Susan R.; Dmochowski, Ivan J.

    2016-01-01

    The study of ruthenium polypyridyl complexes can be widely applied across disciplines in the undergraduate curriculum. Ruthenium photochemistry has advanced many fields including dye-sensitized solar cells, photoredox catalysis, lightdriven water oxidation, and biological electron transfer. Equally promising are ruthenium polypyridyl complexes…

  9. Scaffolding a Complex Task of Experimental Design in Chemistry with a Computer Environment

    Science.gov (United States)

    Girault, Isabelle; d'Ham, Cédric

    2014-01-01

    When solving a scientific problem through experimentation, students may have the responsibility to design the experiment. When students work in a conventional condition, with paper and pencil, the designed procedures stay at a very general level. There is a need for additional scaffolds to help the students perform this complex task. We propose a…

  10. Host-guest chemistry of Cu2+/Histidine complexes in molecular sieves

    NARCIS (Netherlands)

    Mesu, Jan Gijsbert

    2005-01-01

    The high activity and selectivity of enzymes have inspired many scientists to study the structure and working mechanism of bio-molecular complexes. Also in the catalysis community this subject is of topical interest, as it may provide inspiration for the development of a new generation of bio-inspir

  11. Ruthenium complexes with chiral tetradentate PNNP ligands: asymmetric catalysis from the viewpoint of inorganic chemistry.

    Science.gov (United States)

    Mezzetti, Antonio

    2010-09-14

    This is a personal account of the application of ruthenium complexes containing chiral tetradentate ligands with a P(2)N(2) ligand set (PNNP) as catalyst precursors for enantioselective "atom transfer" reactions. Therewith are meant reactions that involve bond formation between a metal-coordinated molecule and a free reagent. The reactive fragment (e.g. carbene) is transferred either from the metal to the non-coordinated substrate (e.g. olefin) or from the free reagent (e.g. F(+)) to the metal-bound substrate (e.g.beta-ketoester), depending on the class of catalyst (monocationic, Class A; or dicationic, Class B). The monocationic five-coordinate species [RuCl(PNNP)](+) and the six-coordinate complexes [RuCl(L)(PNNP)](+) (L = Et(2)O, H(2)O) of Class A catalyse asymmetric epoxidation, cyclopropanation (carbene transfer from the metal to the free olefin), and imine aziridination. Alternatively, the dicationic complexes [Ru(L-L)(PNNP)](2+) (Class B), which contain substrates that act as neutral bidentate ligands L-L (e.g., beta-ketoesters), catalyse Michael addition, electrophilic fluorination, and hydroxylation reactions. Additionally, unsaturated beta-ketoesters form dicationic complexes of Class B that catalyse Diels-Alder reactions with acyclic dienes to produce tetrahydro-1-indanones and estrone derivatives. Excellent enantioselectivity has been achieved in several of the catalytic reactions mentioned above. The study of key reaction intermediates (both in the solid state and in solution) has revealed significant mechanistic aspects of the catalytic reactions.

  12. Coordination chemistry and reactivity of zinc complexes supported by a phosphido pincer ligand.

    Science.gov (United States)

    D'Auria, Ilaria; Lamberti, Marina; Mazzeo, Mina; Milione, Stefano; Roviello, Giuseppina; Pellecchia, Claudio

    2012-02-20

    The preparation and characterization of new Zn(II) complexes of the type [(PPP)ZnR] in which R = Et (1) or N(SiMe(3))(2) (2) and PPP is a tridentate monoanionic phosphido ligand (PPP-H = bis(2-diphenylphosphinophenyl)phosphine) are reported. Reaction of ZnEt(2) and Zn[N(SiMe(3))(2)](2) with one equivalent of proligand PPP-H produced the corresponding tetrahedral zinc ethyl (1) and zinc amido (2) complexes in high yield. Homoleptic (PPP)(2) Zn complex 3 was obtained by reaction of the precursors with two equivalents of the proligand. Structural characterization of 1-3 was achieved by multinuclear NMR spectroscopy ((1)H, (13)C, and (31)P) and X-ray crystallography (3). Variable-temperature (1)H and (31)P NMR studies highlighted marked flexibility of the phosphido pincer ligand in coordination at the metal center. A DFT calculation on the compounds provided theoretical support for this behavior. The activities of 1 and 2 toward the ring-opening polymerization of ε-caprolactone and of L- and rac-lactide were investigated, also in combination with an alcohol as external chain-transfer agent. Polyesters with controlled molecular parameters (M(n), end groups) and low polydispersities were obtained. A DFT study on ring-opening polymerization promoted by these complexes highlighted the importance of the coordinative flexibility of the ancillary ligand to promote monomer coordination at the reactive zinc center. Preliminary investigations showed the ability of these complexes to promote copolymerization of L-lactide and ε-caprolactone to achieve random copolymers whose microstructure reproduces the composition of the monomer feed.

  13. Addressing the complexity of water chemistry in environmental fate modeling for engineered nanoparticles.

    Science.gov (United States)

    Sani-Kast, Nicole; Scheringer, Martin; Slomberg, Danielle; Labille, Jérôme; Praetorius, Antonia; Ollivier, Patrick; Hungerbühler, Konrad

    2015-12-01

    Engineered nanoparticle (ENP) fate models developed to date - aimed at predicting ENP concentration in the aqueous environment - have limited applicability because they employ constant environmental conditions along the modeled system or a highly specific environmental representation; both approaches do not show the effects of spatial and/or temporal variability. To address this conceptual gap, we developed a novel modeling strategy that: 1) incorporates spatial variability in environmental conditions in an existing ENP fate model; and 2) analyzes the effect of a wide range of randomly sampled environmental conditions (representing variations in water chemistry). This approach was employed to investigate the transport of nano-TiO2 in the Lower Rhône River (France) under numerous sets of environmental conditions. The predicted spatial concentration profiles of nano-TiO2 were then grouped according to their similarity by using cluster analysis. The analysis resulted in a small number of clusters representing groups of spatial concentration profiles. All clusters show nano-TiO2 accumulation in the sediment layer, supporting results from previous studies. Analysis of the characteristic features of each cluster demonstrated a strong association between the water conditions in regions close to the ENP emission source and the cluster membership of the corresponding spatial concentration profiles. In particular, water compositions favoring heteroaggregation between the ENPs and suspended particulate matter resulted in clusters of low variability. These conditions are, therefore, reliable predictors of the eventual fate of the modeled ENPs. The conclusions from this study are also valid for ENP fate in other large river systems. Our results, therefore, shift the focus of future modeling and experimental research of ENP environmental fate to the water characteristic in regions near the expected ENP emission sources. Under conditions favoring heteroaggregation in these

  14. Redox chemistry in thin layers of organometallic complexes prepared using ion soft landing.

    Science.gov (United States)

    Peng, Wen-Ping; Johnson, Grant E; Fortmeyer, Ivy C; Wang, Peng; Hadjar, Omar; Cooks, R Graham; Laskin, Julia

    2011-01-07

    Soft landing (SL) of mass-selected ions is used to transfer catalytically-active metal complexes complete with organic ligands from the gas phase onto an inert surface. This is part of an effort to prepare materials with defined active sites and thus achieve molecular design of surfaces in a highly controlled way. Solution-phase electrochemical studies have shown that V(IV)O(salen) reacts in the presence of acid to form V(V)O(salen)(+) and the deoxygenated V(III)(salen)(+) complex-a key intermediate in the four electron reduction of O(2) by vanadium-salen. In this work, the V(V)O(salen)(+) and [Ni(II)(salen) + H](+) complexes were generated by electrospray ionization and mass-selected before being deposited onto an inert fluorinated self-assembled monolayer (FSAM) surface on gold. A time dependence study after ion deposition showed loss of O from V(V)O(salen)(+) forming V(III)(salen)(+) over a four-day period, indicating a slow interfacial reduction process. Similar results were obtained when other protonated molecules were co-deposited with V(V)O(salen)(+) on the FSAM surface. In all these experiments oxidation of the V(III)(salen)(+) product occurred upon exposure to oxygen or to air. The cyclic regeneration of V(V)O(salen)(+) upon exposure to molecular oxygen and its subsequent reduction to V(III)(salen)(+) in vacuum completes the catalytic cycle of O(2) reduction by the immobilized vanadium-salen species. Moreover, our results represent the first evidence of formation of reactive organometallic complexes on substrates in the absence of solvent. Remarkably, deoxygenation of the oxo-vanadium complex, previously observed only in highly acidic non-aqueous solvents, occurs on the surface in the UHV environment using an acid which is deposited into the inert monolayer. This acid can be a protonated metal complex, e.g. [Ni(II)(salen) + H](+), or an organic acid such as protonated diaminododecane.

  15. CONTRIBUTING TO THE DISCUSSIONS ON THE FUNDAMENTAL ASPECTS AND COMPLEXITIES OF TALSPEAK CHEMISTRY

    Energy Technology Data Exchange (ETDEWEB)

    Peter R. Zalupski; Leigh R. Martin

    2011-10-01

    When liquid-liquid distribution of lanthanides was monitored at Talspeak-related conditions a characteristic drop in the extraction efficiency was observed at high lactate concentrations. The lactate dependency trend also appears to be directly affected by the increasing complexity of the non-aqueous environment. Some considerations of the non-ideal solution behavior in aqueous and organic environment are presented here in an attempt to explain the observed metal partitioning trends. While the mechanism of metal ion phase transfer appears to adhere to the conventional thermodynamic struggle between HDEHP and DTPA, the diminished metal distribution and suppressed slopes for the extractant dependencies suggest further build-up in the complexity of the non-aqueous environment in Talspeak systems.

  16. The complex chemistry of outflow cavity walls exposed: the case of low-mass protostars

    CERN Document Server

    Drozdovskaya, Maria N; Visser, Ruud; Harsono, Daniel; van Dishoeck, Ewine F

    2015-01-01

    Complex organic molecules are ubiquitous companions of young low-mass protostars. Recent observations suggest that their emission stems, not only from the traditional hot corino, but also from offset positions. In this work, 2D physicochemical modelling of an envelope-cavity system is carried out. Wavelength-dependent radiative transfer calculations are performed and a comprehensive gas-grain chemical network is used to simulate the physical and chemical structure. The morphology of the system delineates three distinct regions: the cavity wall layer with time-dependent and species-variant enhancements; a torus rich in complex organic ices, but not reflected in gas-phase abundances; and the remaining outer envelope abundant in simpler solid and gaseous molecules. Strongly irradiated regions, such as the cavity wall layer, are subject to frequent photodissociation in the solid phase. Subsequent recombination of the photoproducts leads to frequent reactive desorption, causing gas-phase enhancements of several or...

  17. Recent developments of surface complexation models applied to environmental aquatic chemistry

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Based on numerous latest references, the current developments in surface complexation, surface precipitation and the corresponding models (SCMs and SPMs), were reviewed. The contents involved comparison on surface charge composition and layer-structure of solid-solution interface for the classical 1-pK and 2- pK models, In addition, the fundamental concept and relations of the new models, i.e., multi-site complexation (MUSIC) and charge -distribution (CD) MUSIC models were described as well. To avoid misuse or abuse, it must be emphasized that the applicability nd limitation for each model should be considered carefully when selecting the concerned model(s). In addition, some new powerful techniques for surface characterization and analysis applied to model establishment and modification were also briefly introduced.

  18. Unified Microscopic-Macroscopic Monte Carlo Simulations of Complex Organic Molecule Chemistry in Cold Cores

    CERN Document Server

    Chang, Qiang

    2016-01-01

    The recent discovery of methyl formate and dimethyl ether in the gas phase of cold cores with temperatures as cold as 10 K challenges our previous astrochemical models concerning the formation of complex organic molecules. The strong correlation between the abundances and distributions of methyl formate and dimethyl ether further shows that current astrochemical models may be missing important chemical processes in cold astronomical sources. We investigate a scenario in which complex organic molecules and the methoxy radical can be formed on dust grains via a so-called "chain reaction" mechanism, in a similar manner to CO$_2$. A unified gas-grain microscopic-macroscopic Monte Carlo approach with both normal and interstitial sites for icy grain mantles is used to perform the chemical simulations. Reactive desorption with varying degrees of efficiency is included to enhance the non-thermal desorption of species formed on cold dust grains. In addition, varying degrees of efficiency for the surface formation of m...

  19. A Neutrally Charged Trimethylmanganese(III) Complex: Synthesis, Characterization, and Disproportionation Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Stalzer, Madelyn M.; Telser, Joshua; Krzystek, Jurek; Motta, Alessandro; Delferro, Massimiliano; Marks, Tobin J.

    2016-08-22

    The synthesis and properties of an unusual, neutrally charged and volatile N,N,N',N'-tetramethylethylenediamine trimethyl manganese(III) complex, (TMEDA)MnMe3, are described, along with its facile disproportionation to the corresponding Mn(II) and Mn(IV) complexes. Characterization by single-crystal XRD, UV-vis spectroscopy, high-frequency and -field EPR (HFEPR), magnetic susceptibility, and density functional theory (DFT) computations indicate that the (TMEDA)MnMe3 electronic structure can be described as largely square pyramidal Mn(III) centered. The paucity of manganese(III) polyalkyls and the simplicity and reactivity of this compound implicate it as a potentially useful synthetic building block.

  20. The role of zinc on the chemistry of complex intermetallic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Weiwei [Iowa State Univ., Ames, IA (United States)

    2014-01-01

    Combining experiments and electronic structure theory provides the framework to design and discover new families of complex intermetallic phases and to understand factors that stabilize both new and known phases. Using solid state synthesis and multiple structural determinations, ferromagnetic β-Mn type Co8+xZn12–x was analyzed for their crystal and electronic structures.

  1. Some aspects of radical chemistry in the assembly of complex molecular architectures

    Directory of Open Access Journals (Sweden)

    Béatrice Quiclet-Sire

    2013-03-01

    Full Text Available This review article describes briefly some of the radical processes developed in the authors’ laboratory as they pertain to the concise assembly of complex molecular scaffolds. The emphasis is placed on the use of nitrogen-centred radicals, on the degenerate addition–transfer of xanthates, especially on its potential for intermolecular carbon–carbon bond formation, and on the generation and capture of radicals through electron transfer processes.

  2. Macrocyclic and lantern complexes of palladium(II) with bis(amidopyridine) ligands: synthesis, structure, and host-guest chemistry.

    Science.gov (United States)

    Yue, Nancy L S; Eisler, Dana J; Jennings, Michael C; Puddephatt, Richard J

    2004-11-29

    The reactions of [PdCl2(NCPh)2] in a 1:1 ratio with the bis(amidopyridine) ligands LL=C6H3(5-R)(1,3-CONH-3-C5H4N)2 with R=H (1a) or R=t-Bu (1b) give the corresponding neutral dipalladium(II) macrocycles trans,trans-[Pd2Cl4(mu-LL)2], 2a and 2b, which crystallize from dimethylformamide with one or two solvent molecules as macrocycle guests. The reaction of [PdCl2(NCPh)2] with LL in a 1:2 ratio gave the cationic lantern complex [Pd2(mu-LL)4]Cl4, 3c (LL=1b), and the reaction in the presence of AgO2CCF3 gave the corresponding trifluoroacetate salts [Pd2(mu-LL)4](CF3CO2)4, 3a (LL=1a) and 3b (LL=1b). These lantern complexes exhibit a remarkable host-guest chemistry, as they can encapsulate cations, anions, and water molecules by interaction of the guest with either the electrophilic NH or the nucleophilic C=O substituents of the amide groups, which can be directed toward the center of the lantern through easy conformational change. The structures of several of these host-guest complexes were determined, and it was found that the cavity size and shape vary according to the ligand conformation, with Pd...Pd separations in the range from 9.45 to 11.95 A. Supramolecular ordering of the lanterns was observed in the solid state, through either hydrogen bonding or secondary bonding to the cationic palladium(II) centers. The selective inclusion by the lantern complexes of alkali metal ions in the sequence Na+ > K+ > Li+ was observed by ESI-MS.

  3. Microscale Synthesis, Reactions, and (Super 1)H NMR Spectroscopic Investigations of Square Planar Macrocyclic, Tetramido-N Co(III) Complexes Relevant to Green Chemistry

    Science.gov (United States)

    Watson, Tanya T.; Uffelman, Erich S.; Lee, Daniel W., III; Doherty, Jonathan R.; Schulze, Carl; Burke, Amy L.; Bonnema, Kristen, R.

    2004-01-01

    The microscale preparation, characterization, and reactivity of a square planar Co(III) complex that has grown out of a program to introduce experiments of relevance to green chemistry into the undergraduate curriculum is presented. The given experiments illustrate the remarkable redox and aqueous acid-base stability that make the macrocycles very…

  4. Microscale Syntheses, Reactions, and 1H NMR Spectroscopic Investigations of Square Planar Macrocyclic Tetraamido-N Cu(III) Complexes Relevant to Green Chemistry

    Science.gov (United States)

    Uffelman, Erich S.; Doherty, Jonathan R.; Schulze, Carl; Burke, Amy L.; Bonnema, Kristen R.; Watson, Tanya T.; Lee, Daniel W., III

    2004-01-01

    Microscale fusions, description, and spectroscopic analysis of the reactivity of a square planar Cu(III) complex significant to green chemistry, are presented. The experiment also includes nine focal points on which pre-lab and post-lab questions are based, and the final exams reflect the students' comprehension of these and other features of…

  5. Steric, electronic, and secondary effects on the coordination chemistry of ionic phosphine ligands and the catalytic behavior of their metal complexes

    NARCIS (Netherlands)

    Snelders, D.J.M.; van Koten, G.; Klein Gebbink, R.J.M.

    2011-01-01

    The effects of introducing ionic functionalities in phosphine ligands on the coordination chemistry of these ligands and the catalytic behavior of the corresponding metal complexes are reviewed. The steric and electronic consequences of such functionalizations are discussed. Apart from these steric

  6. An europium(III) diglycolamide complex: insights into the coordination chemistry of lanthanides in solvent extraction.

    Science.gov (United States)

    Antonio, Mark R; McAlister, Daniel R; Horwitz, E Philip

    2015-01-14

    The synthesis, stoichiometry, and structural characterization of a homoleptic, cationic europium(III) complex with three neutral tetraalkyldiglycolamide ligands are reported. The tri(bismuth tetrachloride)tris(N,N,N',N'-tetra-n-octyldiglycolamide)Eu salt, [Eu(TODGA)3][(BiCl4)3] obtained from methanol was examined by Eu L3-edge X-ray absorption spectroscopy (XAS) to reveal an inner-sphere coordination of Eu(3+) that arises from 9 O atoms and two next-nearest coordination spheres that arise from 6 carbon atoms each. A structural model is proposed in which each TODGA ligand with its O=Ca-Cb-O-Cb-Ca=O backbone acts as a tridentate O donor, where the two carbonyl O atoms and the one ether O atom bond to Eu(3+). Given the structural rigidity of the tridentate coordination motif in [Eu(TODGA)3](3+) with six 5-membered chelate rings, the six Eu-Ca and six Eu-Cb interactions are readily resolved in the EXAFS (extended X-ray absorption fine structure) spectrum. The three charge balancing [BiCl4](-) anions are beyond the cationic [Eu(TODGA)3](3+) cluster in an outer sphere environment that is too distant to be detected by XAS. Despite their sizeable length and propensity for entanglement, the four n-octyl groups of each TODGA (for a total of twelve) do not perturb the Eu(3+) coordination environment over that seen from previously reported single-crystal structures of tripositive lanthanide (Ln(3+)) complexes with tetraalkyldiglycolamide ligands (of the same 1:3 metal-to-ligand ratio stoichiometry) but having shorter i-propyl and i-butyl groups. The present results set the foundation for understanding advanced solvent extraction processes for the separation of the minor, tripositive actinides (Am, Cm) from the Ln(3+) ions in terms of the local structure of Eu(3+) in a solid state coordination complex with TODGA.

  7. Discrete and polymeric Cu(II) complexes featuring substituted indazole ligands: their synthesis and structural chemistry.

    Science.gov (United States)

    Hawes, Chris S; Kruger, Paul E

    2014-11-21

    Reported here are the syntheses of four indazole-based ligands and the structural characterisation of four Cu(II) complexes derived from them. The ligands 1-(2-pyridyl)-1H-indazole, L1, and 2-(2-pyridyl)-2H-indazole, L2, have been characterised by single crystal X-ray diffraction methods for the first time. The intramolecular structural changes within L1 and L2 that result from the transition from the 1H to the 2H electronic configuration have been delineated. The synthesis of 1H-indazole-6-carboxylic acid, H2L3, and 1H-indazole-7-carboxylic acid, H2L4, is fully described and the structure of H2L4·H2O determined. The structures of two discrete mononuclear complexes {[Cu(L1)2(NO3)]·NO3·1.5H2O}, 1, and {[Cu(L2)2(NO3)]·NO3}, 2, have been determined and their molecular compositions corroborated by solution-based methods. Reaction of Cu(II) with H2L3 generates a 2D coordination polymer, [Cu3(HL3)4(NO3)2(EtOH)2]·3(C6H6)·2(H2O), 3, that features the archetypal [Cu2(OAc)4] paddlewheel motif and 1D channels; whereas reaction with H2L4 gives a discrete complex [Cu(HL4)2]·H2O·MeOH, 4, in which hydrogen bonding interactions link indazole dimers via a water molecule to yield a 1D network.

  8. From Matter to Life:Chemistry?Chemistry!

    Institute of Scientific and Technical Information of China (English)

    Jean-Marie; LEHN

    2007-01-01

    1 Results Animate as well as inanimate matter,living organisms as well as materials,are formed of molecules and of the organized entities resulting from the interaction of molecules with each other.Chemistry provides the bridge between the molecules of inanimate matter and the highly complex molecular architectures and systems which make up living organisms. Synthetic chemistry has developed a very powerful set of methods for constructing ever more complex molecules.Supramolecular chemistry seeks to con...

  9. Host-guest complexation of [60]fullerenes and porphyrins enabled by "click chemistry".

    Science.gov (United States)

    Ho, Khanh-Hy Le; Hijazi, Ismail; Rivier, Lucie; Gautier, Christelle; Jousselme, Bruno; de Miguel, Gustavo; Romero-Nieto, Carlos; Guldi, Dirk M; Heinrich, Benoit; Donnio, Bertrand; Campidelli, Stéphane

    2013-08-19

    Herein the synthesis, characterization, and organization of a first-generation dendritic fulleropyrrolidine bearing two pending porphyrins are reported. Both the dendron and the fullerene derivatives were synthesized by Cu(I) -catalyzed alkyne-azide cycloaddition (CuAAC). The electron-donor-acceptor conjugate possesses a shape that allows the formation of supramolecular complexes by encapsulation of C60 within the jaws of the two porphyrins of another molecule. The interactions between the two photoactive units (i.e., C60 and Zn-porphyrin) were confirmed by cyclic voltammetry as well as by steady-state and time-resolved spectroscopy. For example, a shift of about 85 mV was found for the first reduction of C60 in the electron-donor-acceptor conjugate compared with the parent molecules, which indicates that C60 is included in the jaws of the porphyrin. The fulleropyrrolidine compound exhibits a rich polymorphism, which was corroborated by AFM and SEM. In particular, it was found to form supramolecular fibrils when deposited on substrates. The morphology of the fibrils suggests that they are formed by several rows of fullerene-porphyrin complexes.

  10. ADAPTATION OF N-HEPTANE AUTOIGNITION TABULATION FOR COMPLEX CHEMISTRY MECHANISMS

    Directory of Open Access Journals (Sweden)

    Neven Duić

    2011-01-01

    Full Text Available The adaptation of auto-ignition tabulation for effective use of complex chemical mechanisms will be presented in this paper. Taking cool flame ignition phenomenon into account could improve numerical simulations of combustion in compression ignition engines. Current approaches of successful simulation of this phenomenon are based on the extraction of ignition delay times, heat releases and also reaction rates from tabulated data dependant on four parameters: temperature, pressure, equivalence ratio and exhaust gasses mass fraction. The methods described here were used to create lookup tables including cool flame using a comprehensive chemical mechanism without including reaction rates data (as used by other authors. The method proved to be stable for creating tables and these results will be shown, as well as initial implementation results using the tables in computational fluid dynamics software.

  11. Payette River Basin Project: Improving Operational Forecasting in Complex Terrain through Chemistry

    Science.gov (United States)

    Blestrud, D.; Kunkel, M. L.; Parkinson, S.; Holbrook, V. P.; Benner, S. G.; Fisher, J.

    2015-12-01

    Idaho Power Company (IPC) is an investor owned hydroelectric based utility, serving customers throughout southern Idaho and eastern Oregon. The University of Arizona (UA) runs an operational 1.8-km resolution Weather and Research Forecast (WRF) model for IPC, which is incorporated into IPC near and real-time forecasts for hydro, solar and wind generation, load servicing and a large-scale wintertime cloud seeding operation to increase winter snowpack. Winter snowpack is critical to IPC, as hydropower provides ~50% of the company's generation needs. In efforts to improve IPC's near-term forecasts and operational guidance to its cloud seeding program, IPC is working extensively with UA and the National Center for Atmospheric Research (NCAR) to improve WRF performance in the complex terrain of central Idaho. As part of this project, NCAR has developed a WRF based cloud seeding module (WRF CS) to deliver high-resolution, tailored forecasts to provide accurate guidance for IPC's operations. Working with Boise State University (BSU), IPC is conducting a multiyear campaign to validate the WRF CS's ability to account for and disperse the cloud seeding agent (AgI) within the boundary layer. This improved understanding of how WRF handles the AgI dispersion and fate will improve the understanding and ultimately the performance of WRF to forecast other parameters. As part of this campaign, IPC has developed an extensive ground based monitoring network including a Remote Area Snow Sampling Device (RASSD) that provides spatially and temporally discrete snow samples during active cloud seeding periods. To quantify AgI dispersion in the complex terrain, BSU conducts trace element analysis using LA-ICP-MS on the RASSD sampled snow to provide measurements (at the 10-12 level) of incorporated AgI, measurements are compare directly with WRF CS's estimates of distributed AgI. Modeling and analysis results from previous year's research and plans for coming seasons will be presented.

  12. Water oxidation chemistry of a synthetic dinuclear ruthenium complex containing redox-active quinone ligands.

    Science.gov (United States)

    Isobe, Hiroshi; Tanaka, Koji; Shen, Jian-Ren; Yamaguchi, Kizashi

    2014-04-21

    We investigated theoretically the catalytic mechanism of electrochemical water oxidation in aqueous solution by a dinuclear ruthenium complex containing redox-active quinone ligands, [Ru2(X)(Y)(3,6-tBu2Q)2(btpyan)](m+) [X, Y = H2O, OH, O, O2; 3,6-tBu2Q = 3,6-di-tert-butyl-1,2-benzoquinone; btpyan =1,8-bis(2,2':6',2″-terpyrid-4'-yl)anthracene] (m = 2, 3, 4) (1). The reaction involves a series of electron and proton transfers to achieve redox leveling, with intervening chemical transformations in a mesh scheme, and the entire molecular structure and motion of the catalyst 1 work together to drive the catalytic cycle for water oxidation. Two substrate water molecules can bind to 1 with simultaneous loss of one or two proton(s), which allows pH-dependent variability in the proportion of substrate-bound structures and following pathways for oxidative activation of the aqua/hydroxo ligands at low thermodynamic and kinetic costs. The resulting bis-oxo intermediates then undergo endothermic O-O radical coupling between two Ru(III)-O(•) units in an anti-coplanar conformation leading to bridged μ-peroxo or μ-superoxo intermediates. The μ-superoxo species can liberate oxygen with the necessity for the preceding binding of a water molecule, which is possible only after four-electron oxidation is completed. The magnitude of catalytic current would be limited by the inherent sluggishness of the hinge-like bending motion of the bridged μ-superoxo complex that opens up the compact, hydrophobic active site of the catalyst and thereby allows water entry under dynamic conditions. On the basis of a newly proposed mechanism, we rationalize the experimentally observed behavior of electrode kinetics with respect to potential and discuss what causes a high overpotential for water oxidation by 1.

  13. Gas Phase Chemistry and Molecular Complexity: How Far Do They Go?

    Science.gov (United States)

    Balucani, Nadia

    2016-07-01

    The accumulation of organic molecules of increasing complexity is believed to be an important step toward the emergence of life. But how massive organic synthesis could occur in primitive Earth, i.e. a water-dominated environment, is a matter of debate. Two alternative theories have been suggested so far: endogenous and exogenous synthesis. In the first theory, the synthesis of simple organic molecules having a strong prebiotic potential (simple prebiotic molecules SPMs, such as H2CO, HCN, HC3N, NH2CHO) occurred directly on our planet starting from simple parent molecules of the atmosphere, liquid water and various energy sources. Miller's experiment was a milestone in this theory, but it was later recognized that the complexity of a planet cannot be reproduced in a single laboratory experiment. Some SPMs have been identified in the N2-dominated atmosphere of Titan (a massive moon of Saturn), which is believed to be reminiscent of the primitive terrestrial atmosphere. As such, the atmosphere of Titan represents a planetary scale laboratory for the comprehension of SPM formation in an environment close enough to primitive Earth and is the current frontier in the endogenous theory exploration. In the exogenous theory, SPMs came from space, the carriers being comets, asteroids and meteorites. The rationale behind this suggestion is that plenty of SPMs have been observed in interstellar clouds (ISCs), including star-forming regions, and in small bodies like comets, asteroids and meteorites. Therefore, the basic idea is that SPMs were formed in the solar nebula, preserved during the early phases of the Solar System formation in the body of comets/asteroids/meteorites and finally delivered to Earth by cometary and meteoritic falls. In this contribution, the status of our knowledge on how SPMs can be formed in the gas phase, either in the primitive terrestrial atmosphere or in the cold nebula from which the Solar System originated, will be presented. Particular attention

  14. Yearly scientific meeting: chemistry in human health and environment protection. Bialystok`92; Doroczny zjazd naukowy: chemia w ochronie zdrowia i srodowiska czlowieka. Bialystok`92

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1992-12-31

    The conference has been divided into 12 sections devoted to following topics: analytical chemistry; environmental chemistry; chemistry of natural compounds; chemistry of pharmaceutics and toxic compounds; chemistry in medicine; electrochemistry; young scientists forum; didactics and history of chemistry; chemistry and industry - technologies environment friendly; new trends in polymer science; crystallochemistry; pro-ecological actions in leather industry. Different analytical methods for determination of heavy methods and rare earths have been presented. Some of them have been successfully applied for the examination of environmental and biological materials. The basic chemical and physico-chemical studies including thermodynamic, crystal structure, coordination chemistry, sorption properties etc. have been extensively resented. The existence of radioactive elements in environment has been also investigated, especially in respect to municipal and industrial wastes and products of their processing. The radiation effects for different materials have been reported and discussed as well.

  15. Flexible learning in the periodic system with multiple representations: The design of a hypertext for learning complex concepts in chemistry

    Science.gov (United States)

    Mishra, Punyashloke

    1998-12-01

    This dissertation attempts to understand the complete process of instructional software design by looking closely at one iteration of the development of an educational computer program. FLiPS (Flexible Learning In the Periodic System) is a World Wide Web based multi-media hypertext for learning complex concepts in chemistry related to the periodic system of elements. The process of design begins with a theoretical argument for seeing the periodic system of elements as being a complex and ill-structured domain. A significant aspect of this argument is the introduction of certain non-standard representations of the periodic system and a demonstration of how these representations emphasize different aspects of the complex relationships between elements. The design of FLiPS is based on Cognitive Flexibility Theory---a cognitive theory that emphasizes the use of multiple representations for advanced learning in complex domains. A detailed analysis of the process of design of FLiPS is offered within the context of significant themes/perspectives on the design process. A significant part of the process of design is studying the manner in which different users interact and learn with FLiPS. Multiple means of data collection are used to understand the patterns of interaction and the cognitive processes of four students as they worked with FLiPS. This data is used to construct rich narrative profiles of the individual students: their backgrounds, beliefs, and process of working and learning. Analysis indicates that the importance of FLiPS as a learning tool seems to be dependent on the ontological and epistemological beliefs of the participants. This data is also used to generate recommendations for the further development of FLiPS. This dissertation argues that the design of technological artifacts such as educational software is a complex process involving a continuous dialogue between theory and practice; between constraints and tradeoffs; between designers and their

  16. Complex chemistry with complex compounds

    NARCIS (Netherlands)

    Eichler, Robert; Asai, M.; Brand, H.; Chiera, N. M.; Di Nitto, A.; Dressler, R.; Düllmann, Ch. E.; Even, J.; Fangli, F.; Goetz, M.; Haba, H.; Hartmann, W.; Jäger, E.; Kaji, D.; Kanaya, J.; Kaneya, Y.; Khuyagbaatar, J.; Kindler, B.; Komori, Y.; Kraus, B.; Kratz, J. V.; Krier, J.; Kudou, Y.; Kurz, N.; Miyashita, S.; Morimoto, K.; Morita, K.; Murakami, M.; Nagame, Y.; Ooe, K.; Piguet, D.; Sato, N.; Sato, T. K.; Steiner, J.; Steinegger, P.; Sumita, T.; Takeyama, M.; Tanaka, K.; Tomitsuka, T.; Toyoshima, A.; Tsukada, K.; Türler, A.; Usoltsev, I.; Wakabayashi, Y.; Wang, Y.; Wiehl, N.; Wittwer, Y.; Yakushev, A.; Yamaki, S.; Yano, S.; Yamaki, S.; Qin, Z.

    2016-01-01

    In recent years gas-phase chemical studies assisted by physical pre-separation allowed for the investigation of fragile single molecular species by gas-phase chromatography. The latest success with the heaviest group 6 transactinide seaborgium is highlighted. The formation of a very volatile hexacar

  17. Probing Titan's Complex Atmospheric Chemistry Using the Atacama Large Millimeter/Submillimeter Array

    Science.gov (United States)

    Cordiner, Martin A.; Nixon, Conor; Charnley, Steven B.; Teanby, Nick; Irwin, Pat; Serigano, Joseph; Palmer, Maureen; Kisiel, Zbigniew

    2015-01-01

    Titan is Saturn's largest moon, with a thick (1.45 bar) atmosphere composed primarily of molecular nitrogen and methane. Atmospheric photochemistry results in the production of a wide range of complex organic molecules, including hydrocarbons, nitriles, aromatics and other species of possible pre-biotic relevance. Titan's carbon-rich atmosphere may be analogous to that of primitive terrestrial planets throughout the universe, yet its origin, evolution and complete chemical inventory are not well understood. Here we present spatially-resolved maps of emission from C2H5CN, HNC, HC3N, CH3CN and CH3CCH in Titan's atmosphere, observed using the Atacama Large Millimeter/submillimeter Array (ALMA) in 2012-2013. These data show previously-undetected spatial structures for the observed species and provide the first spectroscopic detection of C2H5CN on Titan. Our maps show spatially resolved peaks in Titan's northern and southern hemispheres, consistent with photochemical production and transport in the upper atmosphere followed by subsidence over the poles. The HNC emission peaks are offset from the polar axis, indicating that Titan's mesosphere may be more longitudinally variable than previously thought.

  18. Unified Microscopic-Macroscopic Monte Carlo Simulations of Complex Organic Molecule Chemistry in Cold Cores

    Science.gov (United States)

    Chang, Qiang; Herbst, Eric

    2016-03-01

    The recent discovery of methyl formate and dimethyl ether in the gas phase of cold cores with temperatures as cold as 10 K challenges our previous astrochemical models concerning the formation of complex organic molecules (COMs). The strong correlation between the abundances and distributions of methyl formate and dimethyl ether further shows that current astrochemical models may be missing important chemical processes in cold astronomical sources. We investigate a scenario in which COMs and the methoxy radical can be formed on dust grains via a so-called chain reaction mechanism, in a similar manner to CO2. A unified gas-grain microscopic-macroscopic Monte Carlo approach with both normal and interstitial sites for icy grain mantles is used to perform the chemical simulations. Reactive desorption with varying degrees of efficiency is included to enhance the nonthermal desorption of species formed on cold dust grains. In addition, varying degrees of efficiency for the surface formation of methoxy are also included. The observed abundances of a variety of organic molecules in cold cores can be reproduced in our models. The strong correlation between the abundances of methyl formate and dimethyl ether in cold cores can also be explained. Nondiffusive chemical reactions on dust grain surfaces may play a key role in the formation of some COMs.

  19. Tetrapositive plutonium, neptunium, uranium, and thorium coordination complexes: chemistry revealed by electron transfer and collision induced dissociation.

    Science.gov (United States)

    Gong, Yu; Tian, Guoxin; Rao, Linfeng; Gibson, John K

    2014-04-17

    The Pu(4+), Np(4+), and U(4+) ions, which have large electron affinities of ∼34.6, ∼33.6, and ∼32.6 eV, respectively, were stabilized from solution to the gas phase upon coordination by three neutral tetramethyl-3-oxa-glutaramide ligands (TMOGA). Both collision induced dissociation (CID) and electron transfer dissociation (ETD) of Pu(TMOGA)3(4+) reveal the propensity for reduction of Pu(IV) to Pu(III), by loss of TMOGA(+) in CID and by simple electron transfer in ETD. The reduction of Pu(IV) is in distinct contrast to retention of Th(IV) in both CID and ETD of Th(TMOGA)3(4+), where only the C-Oether bond cleavage product was observed. U(TMOGA)3(4+) behaves similarly to Th(TMOGA)3(4+) upon CID and ETD, while the fragmentation patterns of Np(TMOGA)3(4+) lie between those of Pu(TMOGA)3(4+) and U(TMOGA)3(4+). It is notable that the gas-phase fragmentation behaviors of these exceptional tetrapositive complexes parallel fundamental differences in condensed phase chemistry within the actinide series, specifically the tendency for reduction from the IV to III oxidation states.

  20. Stratigraphy, petrology, and geochemistry of the Spurr Volcanic Complex, eastern Aleutian Arc, Alaska. [(Appendix for geothermal fluid chemistry)

    Energy Technology Data Exchange (ETDEWEB)

    Nye, C.J.

    1987-12-01

    The Spurr Volcanic Complex (SVC) is a calcalkaline, medium-K, sequence of andesites erupted over the last quarter of a million years by the easternmost currently active volcanic center in the Aleutian Arc. The ancestral Mt. Spurr was built mostly of andesites of uniform composition (58 to 60% SiO/sub 2/), although andesite production was episodically interrupted by the introduction of new batches of more mafic magma. Near the end of the Pleistocene the ancestral Mt. Spurr underwent Bezyianny-type avalanche caldera formation, resulting in the production of a volcanic debris avalanche with overlying ashflows. Immediately afterward, a large dome (the present Mt. Spurr) was emplaced in the caldera. Both the ashflows and dome are made of acid andesite more silicic than any analyzed lavas from the ancestral Mt. Spurr (60 to 63% SiO/sub 2/), yet contain olivine and amphibole xenocrysts derived from more mafic magma. The mafic magma (53 to 57% SiO/sub 2/) erupted during and after dome emplacement, forming proto-Crater Peak and Crater Peak. Hybrid pyroclastic flows and lavas were also produced. Proto-Crater Peak underwent glacial dissection prior to the formation of Crater Peak in approximately the same location. Appendices II through VIII contain a summary of mineral compositions; Appendix I contains geochemical data. Appendix IX by R.J. Motyka and C.J. Nye describes the chemistry of geothermal fluids. 78 refs., 16 figs., 3 tabs.

  1. The Complex History of Alarcon Rise Mid-Ocean Ridge Rhyolite Revealed through Mineral Chemistry

    Science.gov (United States)

    Dreyer, B. M.; Portner, R. A.; Clague, D. A.; Daczko, N. R.; Castillo, P.; Bindeman, I. N.

    2014-12-01

    A suite of basalts to rhyolites recovered from the Alarcon Rise, the northern extension of the intermediate spreading-rate East Pacific Rise, provides an unparalleled test of established mechanisms for high-Si lava formation at ridges. Rhyolites are ≤35% phyric and poorly vesicular. Mafic xenoclasts are common, and plagioclase is the dominant phase. Olivine and clinopyroxene are also common, and orthopyroxene, FeTi-oxides, zircon, and rare pyrite blebs are present. Major and trace element glass data are consistent with MELTS models of fractional crystallization from a parental melt, but a diverse mineral population records added complexity. Olivine and plagioclase compositions are broadly consistent with models, with the exception of more variable Fo52-77 and An87-28 in a basaltic andesitic composition where pigeonite is predicted to replace olivine in the crystallizing assemblage between ~1085-1015°C; pigeonites analyzed in an andesite have lower Ca and Fe than predicted. Clinopyroxene variability generally increases with host melt SiO2, from Mg# 86-84 in basalts to Mg# 80-21 in rhyolites, and zoning is common with higher-MgO anhedral cores mantled by lower-MgO euhedral rims. Cooler magmas aided the preservation of disequilibrium and are supported by ~715-835°C Ti-in-zircon and ilmenite-magnetite thermometry in rhyolites. Despite a well-predicted liquid line of decent, multiple signals of chemical disequilibrium in intermediate to silicic melts support mixing of magmatic batches and/or assimilation of partially hydrous crust. Assimilation is permissible given δ18O values that are lower than expected solely from fractional crystallization (i.e., <6.3‰ at 77% SiO2), but assimilation extent is limited on the basis of δD ~82±8 and Pacific MORB-like 87Sr/86Sr. Zircon Hf-isotopes and trace element patterns support a juvenile oceanic crustal source. Whereas depleted Pacific MORB mantle source reservoir is supported by whole rock Sr-Nd isotopes, slight

  2. Synthesis and Decomposition Kinetic Studies of Bis(lutidine)silver(I) Nitrate Complexes as an Interdisciplinary Undergraduate Chemistry Experiment

    Science.gov (United States)

    Monga, Vishakha; Bussie`re, Guillaume; Crichton, Paul; Daswani, Sailesh

    2016-01-01

    Interdisciplinary experiments are being offered in upper-division chemistry laboratory courses in an attempt to encourage students to make a connection between techniques learned in one discipline to affirm chemical principles that form the basis of chemical reactions in another chemistry discipline. A new interdisciplinary experiment is described…

  3. When Complexity Theory Meets Critical Realism: A Platform for Research on Initial Teacher Education

    Science.gov (United States)

    Cochran-Smith, Marilyn; Ell, Fiona; Grudnoff, Lexie; Ludlow, Larry; Haigh, Mavis; Hill, Mary

    2014-01-01

    Many scholars have concluded that teacher education research needs to take a complex view, resist simplification, and account more fully for teacher education's contexts and processes as well as its impact on teacher candidates' and school students' learning (Cochran-Smith & Zeichner, 2005; Grossman & McDonald, 2008; Opfer & Pedder,…

  4. Insights from gas and water chemistry on the geothermal system of the Domuyo volcanic complex (Patagonia, Argentina)

    Science.gov (United States)

    Tassi, F.; Liccioli, C.; Chiodini, G.; Agusto, M.; Caselli, A. T.; Caliro, S.; Vaselli, O.; Pecoraino, G.

    2015-12-01

    This study focuses on the geochemistry of geothermal fluids discharging from the western flank of the Domuyo volcanic complex (Argentina), which is hosted within an extensional basins that interrupts the Andes at latitudes comprises between 35° and 39°S. The analytical results of gas and water samples collected during three sampling campaigns (2013, 2014 and 2015) are presented and discussed in order to: i) evaluate the equilibrium temperature(s) of the main fluid reservoir, ii) provide information on the origin of the fluid discharges and the secondary processes controlling their chemistry. Geothermometry based on the chemical composition of thermal waters indicates a maximum equilibrium temperature of 220 °C. This temperature, coupled with the measured amount of discharged Cl, suggest that the total energy released from this system is 1.1±0.2 GW. Atmospheric gases from a thick shallow aquifer contaminate most gas emissions, masking the chemical features of the deep fluid component, with the only exception of a jet fumarole located at 3,000 m a.s.l. (Bramadora). The H2O-CO2-CH4-H2-CO-C3H6-C3H8 composition of this gas emission was used to construct a geochemical conceptual model showing that the hydrothermal reservoir is liquid-dominated and thermally stratified, with temperatures ranging from 180 to 270 °C. The helium isotopic ratios (up to 6.8 Ra) and the δ13C-CO2 values (from -7.05 to -7.75 ‰ V-PDB) indicate that mantle degassing represents the dominant primary source for this dormant volcano. These results highlight the huge potential of this system as energy resource for the region. Accordingly, the regional authorities have recently planned and approved an investigation project aimed to provide further insights into the fluid geochemistry and the geostructural assessment in this promising area.

  5. Synthesis of the Multinuclear Cobaloxime Complexes via Click Chemistry as Catalysts for the Formation of Cyclic Carbonates from Carbon Dioxide and Epoxides

    Indian Academy of Sciences (India)

    Ahmet Kilic; Armagan Keles; Emine Aytar; Mustafa Durgun; Mahmut Ulusoy

    2015-09-01

    In this study, the structurally similar multinuclear cobaloxime complexes based on dioxime ligands were synthesized and characterized as trinuclear complexes with respect to varied axial groups. The multinuclear cobaloxime complexes were characterized by 1H, 13C-NMR, FT-IR, UV-Vis, LC-MS spectra, melting point and magnetic susceptibility measurements. These multinuclear cobaloxime complexes have been successfully applied to the synthesis of cyclic carbonates from CO2 and epoxides under optimized conditions and with-out using any solvent. All multinuclear cobaloxime complexes obtained by click chemistry are good catalysts for the cycloaddition of CO2 to different epoxides in the presence of pyridine as a co-catalyst. Additionally, the effects of epoxides, bases, temperature, pressure, and time on the yield of cyclic carbonates were investigated.

  6. Chemistry of complexing molecules and environment. Report of the working group of the Cea ''mission environment''; Chimie des complexants en environnements. Rapport du groupe de travail de la mission environnement

    Energy Technology Data Exchange (ETDEWEB)

    Petit, J.C

    1998-07-01

    The Working group 'Chemistry of Complexing Molecules and Environment' of the Mission Environment (AG/ENV) identified themes for an original positioning of CEA on important issues of environmental research if a sufficiently strong demand appears. The research of CEA on the environment should be complementary to actions undertaken by other partners (official institutions, research organizations and industrial firms). The themes suggested are: the synthesis of new chelating molecules and new materials having specific properties, with the support of theoretical chemistry and modeling, analytical physical chemistry and speciation of species in relation to their eco-toxicity and their biogeochemical mobility in the natural environment. These themes, illustrated by examples of actions in progress at CEA or likely to be launched quickly, draw largely from recognized competences of the teams, generally developed for finalized nuclear applications: experimental, theoretical and instrumental competences. (author)

  7. Toward the atomic structure of the nuclear pore complex: when top down meets bottom up.

    Science.gov (United States)

    Hoelz, André; Glavy, Joseph S; Beck, Martin

    2016-07-01

    Elucidating the structure of the nuclear pore complex (NPC) is a prerequisite for understanding the molecular mechanism of nucleocytoplasmic transport. However, owing to its sheer size and flexibility, the NPC is unapproachable by classical structure determination techniques and requires a joint effort of complementary methods. Whereas bottom-up approaches rely on biochemical interaction studies and crystal-structure determination of NPC components, top-down approaches attempt to determine the structure of the intact NPC in situ. Recently, both approaches have converged, thereby bridging the resolution gap from the higher-order scaffold structure to near-atomic resolution and opening the door for structure-guided experimental interrogations of NPC function.

  8. Complexity Meets Development - A Felicitous Encounter on the Road of Life

    Directory of Open Access Journals (Sweden)

    Lewis L. Smith

    2007-10-01

    Full Text Available Since before Adam Smith, economists have been concerned with development. However, they have seldom understood it or paid it enough mind. For example, the “sequence” economists, such as Marx in the 19th Century and Rostow in the 20th sought to force development everywhere into a rigid pattern. Since 1874, the marginalists and their Neoliberal descendents have emphasised comparative statics and steady-state equilibriums, not growth.Although many new ideas popped up after WW II, none proved satisfactory. These included alleged “silver bullets” such as “free” trade, foreign direct investment, import substitution, industrialization and investment in human capital, as well as varied sets of “multiple drivers”, whose individual effects proved hard to sort out.Meanwhile, Neoliberal economics gradually took over the non-Marxist world. But it lost its credibility by spawning a mindless globalisation and long series of economic, human and social disasters. So today development economics is undergoing a “rebirth”, with “the Barcelona Consensus”, custom design, multiple objectives and sustainability among its guiding stars.By happy coincidence, a new discipline called complexity began to emerge in the mid 1980’s. Out of it has come a new kind of economics which is not only congruent with current thinking about development but also provides useful advice in the design and management of development programs, including those related to poverty.Meanwhile the Commonwealth of Puerto Rico (USA is trying a new approach to the eradication of this evil. Poor communities have been identified, organised and then made responsible for taking the lead in coordinating their own development. This coordination covers not only projects managed by the community but those sponsored by outside private- and public-sector organisations. The “jury is still out” but the odds are that this approach will provide much more civic, economic and social

  9. Conservation Meets Militarisation in Kruger National Park: Historical Encounters and Complex Legacies

    Directory of Open Access Journals (Sweden)

    Elizabeth Lunstrum

    2015-01-01

    Full Text Available Drawing on environmental history and political ecology, this paper contributes to growing debates concerning military-environment encounters and conservation militarisation/securitisation by investigating the complex histories and legacies of these relations. Grounding my insights in South Africa's iconic Kruger National Park, I chart how encounters between environment and military/security activity over the last century offer a repeatedly contradictory picture: military activity, skills, and weapons have harmed wildlife and hence reinforced the need for its protection, and they have simultaneously been deployed in the name of such protection. Furthermore, some of these historical engagements failed to materialise as planned and, as such, provide insight into military-environment frictions as well as nature's ability to thwart militarised interventions. Yet other engagements thrived and resulted in the multi-layered militarisation of Kruger, as both protected area and strategic borderland. Several of these encounters have lived on to shape Kruger's current intensive militarisation tied to rhino poaching, both the state response and poaching itself. Past military activity, in fact, provides an arsenal of enabling factors for current poaching- and conservation-related militarised violence that ultimately proves harmful to conservation efforts.

  10. Merging Structural Information from X-ray Crystallography, Quantum Chemistry, and EXAFS Spectra: The Oxygen-Evolving Complex in PSII.

    Science.gov (United States)

    Chernev, Petko; Zaharieva, Ivelina; Rossini, Emanuele; Galstyan, Artur; Dau, Holger; Knapp, Ernst-Walter

    2016-10-12

    Structural data of the oxygen-evolving complex (OEC) in photosystem II (PSII) determined by X-ray crystallography, quantum chemistry (QC), and extended X-ray absorption fine structure (EXAFS) analyses are presently inconsistent. Therefore, a detailed study of what information can be gained about the OEC through a comparison of QC and crystallographic structure information combined with the information from range-extended EXAFS spectra was undertaken. An analysis for determining the precision of the atomic coordinates of the OEC by QC is carried out. OEC model structures based on crystallographic data that are obtained by QC from different research groups are compared with one another and with structures obtained by high-resolution crystallography. The theory of EXAFS spectra is summarized, and the application of EXAFS spectra to the experimental determination of the structure of the OEC is detailed. We discriminate three types of parameters entering the formula for the EXAFS spectrum: (1) model-independent, predefined, and fixed; (2) model-dependent that can be computed or adjusted; and (3) model-dependent that must be adjusted. The information content of EXAFS spectra is estimated and is related to the precision of atomic coordinates and resolution power to discriminate different atom-pair distances of the OEC. It is demonstrated how a precise adjustment of atomic coordinates can yield a nearly perfect representation of the experimental OEC EXAFS spectrum, but at the expense of overfitting and losing the knowledge of the initial OEC model structure. Introducing a novel type of penalty function, it is shown that moderate adjustment of atomic coordinates to the EXAFS spectrum limited by constraints avoids overfitting and can be used to validate different OEC model structures. This technique is used to identify the OEC model structures whose computed OEC EXAFS spectra agree best with the measured spectrum. In this way, the most likely S-state and protonation pattern

  11. Understanding FVIII/VWF complex--report from a symposium of XXIX WFH meeting 2010.

    Science.gov (United States)

    Gringeri, A; Ofosu, F A; Grancha, S; Oldenburg, J; Ewing, N P; Federici, A B

    2012-05-01

    von Willebrand factor (VWF) has the capacity to form a complex with factor VIII (FVIII) which may modulate the immunogenicity of FVIII. It has been proposed that a significant fraction of recombinant FVIII (rFVIII) is unable to bind VWF. In an experimental model studied at the McMaster University in Canada, this VWF-unbound rFVIII fraction showed no coagulant function. Sulphation of FVIII tyrosine (Tyr) 1680 has been reported as essential for the interaction with VWF. In a study performed at the Grifols and CNS-CSIC in Spain, Tyr1680 sulphation was observed to be incomplete in rFVIII and complete in plasma-derived FVIII (pdFVIII). This could explain the incapability of some rFVIII molecules to bind VWF. Experience with immune tolerance induction (ITI) at the Bonn Haemophilia Centre indicates that only eradication of FVIII inhibitors allows safe haemostasis control and the option of prophylactic treatment. Various clinical trials were planned to evaluate the clinical role VWF-containing FVIII concentrates (FVIII/VWF). RES.I.ST (an acronym for REScue Immunotolerance STudy) is an international, prospective study aimed at assessing whether FVIII/VWF can induce ITI in high-risk haemophilia patients (RES.I.ST naïve) and whether patients who previously failed ITI with FVIII alone can be rescued with FVIII/VWF (RES.I.ST experienced). Enrolment started in November 2009. In the FAIReSt.Will (Fanhdi and Alphanate Italian Retrospective Study in Willebrand disease) study, 120 von Willebrand disease (VWD) patients treated with Fanhdi(®) or Alphanate(®) were retrospectively analysed. Efficacy was excellent and no side effects were reported. The ongoing PRO.Will study is a prospective, multicenter trial aimed at assessing the efficacy, safety and pharmacoeconomics of secondary long-term prophylaxis in patients with severe inherited VWD.

  12. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations.

    Science.gov (United States)

    Bylaska, Eric J; Weare, Jonathan Q; Weare, John H

    2013-08-21

    Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time ti (trajectory positions and velocities xi = (ri, vi)) to time ti + 1 (xi + 1) by xi + 1 = fi(xi), the dynamics problem spanning an interval from t0[ellipsis (horizontal)]tM can be transformed into a root finding problem, F(X) = [xi - f(x(i - 1)]i = 1, M = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H2O AIMD simulation at the MP2 level. The maximum speedup (serial execution/timeparallel execution time) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a

  13. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    Science.gov (United States)

    Bylaska, Eric J.; Weare, Jonathan Q.; Weare, John H.

    2013-08-01

    Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time ti (trajectory positions and velocities xi = (ri, vi)) to time ti + 1 (xi + 1) by xi + 1 = fi(xi), the dynamics problem spanning an interval from t0…tM can be transformed into a root finding problem, F(X) = [xi - f(x(i - 1)]i = 1, M = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H2O AIMD simulation at the MP2 level. The maximum speedup (serial execution time/parallel execution time) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up to 14.3. The parallel in time algorithms can be implemented in a distributed computing

  14. Extending molecular simulation time scales: Parallel in time integrations for high-level quantum chemistry and complex force representations

    Energy Technology Data Exchange (ETDEWEB)

    Bylaska, Eric J., E-mail: Eric.Bylaska@pnnl.gov [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352 (United States); Weare, Jonathan Q., E-mail: weare@uchicago.edu [Department of Mathematics, University of Chicago, Chicago, Illinois 60637 (United States); Weare, John H., E-mail: jweare@ucsd.edu [Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093 (United States)

    2013-08-21

    Parallel in time simulation algorithms are presented and applied to conventional molecular dynamics (MD) and ab initio molecular dynamics (AIMD) models of realistic complexity. Assuming that a forward time integrator, f (e.g., Verlet algorithm), is available to propagate the system from time t{sub i} (trajectory positions and velocities x{sub i} = (r{sub i}, v{sub i})) to time t{sub i+1} (x{sub i+1}) by x{sub i+1} = f{sub i}(x{sub i}), the dynamics problem spanning an interval from t{sub 0}…t{sub M} can be transformed into a root finding problem, F(X) = [x{sub i} − f(x{sub (i−1})]{sub i} {sub =1,M} = 0, for the trajectory variables. The root finding problem is solved using a variety of root finding techniques, including quasi-Newton and preconditioned quasi-Newton schemes that are all unconditionally convergent. The algorithms are parallelized by assigning a processor to each time-step entry in the columns of F(X). The relation of this approach to other recently proposed parallel in time methods is discussed, and the effectiveness of various approaches to solving the root finding problem is tested. We demonstrate that more efficient dynamical models based on simplified interactions or coarsening time-steps provide preconditioners for the root finding problem. However, for MD and AIMD simulations, such preconditioners are not required to obtain reasonable convergence and their cost must be considered in the performance of the algorithm. The parallel in time algorithms developed are tested by applying them to MD and AIMD simulations of size and complexity similar to those encountered in present day applications. These include a 1000 Si atom MD simulation using Stillinger-Weber potentials, and a HCl + 4H{sub 2}O AIMD simulation at the MP2 level. The maximum speedup ((serial execution time)/(parallel execution time) ) obtained by parallelizing the Stillinger-Weber MD simulation was nearly 3.0. For the AIMD MP2 simulations, the algorithms achieved speedups of up

  15. SUMO meets meiosis: an encounter at the synaptonemal complex: SUMO chains and sumoylated proteins suggest that heterogeneous and complex interactions lie at the centre of the synaptonemal complex.

    Science.gov (United States)

    Watts, Felicity Z; Hoffmann, Eva

    2011-07-01

    Recent discoveries have identified the small ubiquitin-like modifier (SUMO) as the potential 'missing link' that could explain how the synaptonemal complex (SC) is formed during meiosis. The SC is important for a variety of chromosome interactions during meiosis and appears ladder-like. It is formed when 'axes' of the two homologous chromosomes become connected by the deposition of transverse filaments, forming the steps of the ladder. Although several components of axial and transverse elements have been identified, how the two are connected to form the SC has remained an enigma. Recent discoveries suggest that SUMO modification underlies protein-protein interactions within the SC of budding yeast. The versatility of SUMO in regulating protein-protein interactions adds an exciting new dimension to our understanding of the SC and suggests that SCs are not homogenous structures throughout the nucleus. We propose that this heterogeneity may allow differential regulation of chromosome structure and function.

  16. Preparation and Reactions of the 1,1-Dithiolato Complexes of Ni(II). An Undergraduate Coordination Chemistry Experiment.

    Science.gov (United States)

    Ballester, L.; Perpinan, M. F.

    1988-01-01

    Described is an undergraduate coordination chemistry experiment that enables students to relate concepts developed in class about the stereochemistry and coordination numbers to the interpretation of the electronic and infrared spectra and their magnetic behavior. Indicates that thermal decomposition and x-ray diffraction studies can also be…

  17. A new PC(sp(3))P ligand and its coordination chemistry with low-valent iron, cobalt and nickel complexes.

    Science.gov (United States)

    Zhu, Gengyu; Li, Xiaoyan; Xu, Guoqiang; Wang, Lin; Sun, Hongjian

    2014-06-21

    A new PC(sp(3))P ligand N,N'-bis(diphenylphosphino)dipyrromethane [PCH2P] (1) was prepared and its iron, cobalt and nickel chemistry was explored. Two pincer-type complexes [PCHP]Fe(H)(PMe3)2 (2) and [PCHP]Co(PMe3)2 (4) were synthesized in the reaction of with Fe(PMe3)4 and Co(Me)(PMe3)4. 1 reacted with Co(PMe3)4 and Ni(PMe3)4 to afford Co(0) and Ni(0) complexes [PCH2P]Co(PMe3)2 (3) and [PCH2P]Ni(PMe3)2 (5). The structures of complexes 2-5 were determined by X-ray diffraction.

  18. Coordination Chemistry of Polyaromatic Thiosemicarbazones 2: Synthesis and Biological Activity of Zinc, Cobalt, and Copper Complexes of 1-(Naphthalene-2-ylethanone Thiosemicarbazone

    Directory of Open Access Journals (Sweden)

    Marc-Andre LeBlanc

    2011-01-01

    Full Text Available A novel thiosemicarbazone from 2-acetonaphthone (represented as acnTSC has been synthesized and its basic coordination chemistry with zinc(II, cobalt(II, and copper(II explored. The complexes were characterized by elemental analysis and various spectroscopic techniques and are best formulated as [M(acnTSC2Cl2] with the metal likely in an octahedral environment. The anticancer activity of the complexes was determined against a panel of human colon cancer cells (HCT-116 and Caco-2. The compounds bind to DNA via an intercalative mode with binding constants of 9.7×104 M-1, 1.8×105 M-1, and 9.5×104 M-1 for the zinc, cobalt, and copper complexes, respectively.

  19. Human Development VIII: A Theory of “Deep” Quantum Chemistry and Cell Consciousness: Quantum Chemistry Controls Genes and Biochemistry to Give Cells and Higher Organisms Consciousness and Complex Behavior

    Directory of Open Access Journals (Sweden)

    Søren Ventegodt

    2006-01-01

    Full Text Available Deep quantum chemistry is a theory of deeply structured quantum fields carrying the biological information of the cell, making it able to remember, intend, represent the inner and outer world for comparison, understand what it “sees”, and make choices on its structure, form, behavior and division. We suggest that deep quantum chemistry gives the cell consciousness and all the qualities and abilities related to consciousness. We use geometric symbolism, which is a pre-mathematical and philosophical approach to problems that cannot yet be handled mathematically. Using Occam’s razor we have started with the simplest model that works; we presume this to be a many-dimensional, spiral fractal. We suggest that all the electrons of the large biological molecules’ orbitals make one huge “cell-orbital”, which is structured according to the spiral fractal nature of quantum fields. Consciousness of single cells, multi cellular structures as e.g. organs, multi-cellular organisms and multi-individual colonies (like ants and human societies can thus be explained by deep quantum chemistry. When biochemical activity is strictly controlled by the quantum-mechanical super-orbital of the cell, this orbital can deliver energetic quanta as biological information, distributed through many fractal levels of the cell to guide form and behavior of an individual single or a multi-cellular organism. The top level of information is the consciousness of the cell or organism, which controls all the biochemical processes. By this speculative work inspired by Penrose and Hameroff we hope to inspire other researchers to formulate more strict and mathematically correct hypothesis on the complex and coherence nature of matter, life and consciousness.

  20. Reports from the award symposia hosted by the American Chemical Society, Division of Carbohydrate Chemistry at the 245th American Chemical Society National Meeting.

    Science.gov (United States)

    Huang, Xuefei; Vocadlo, David J

    2013-07-19

    We would like to congratulate all of the award winners for the well deserved honor. The award symposia provided a snapshot of some of the state-of-the-art research at the interface between chemistry and biology in the glycoscience field. The presentations serve as prime examples of the increasing integration of chemical and biological research in the area of glycoscience and how tools of chemistry can be applied to answer interesting, important, and fundamental biological questions. We look forward to many more years of exciting developments in the chemistry and chemical biology of glycoscience and anticipate improved tools and approaches will drive major advances while also spurring interests in the wider field.

  1. Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches.

    Science.gov (United States)

    Tetko, Igor V; Varbanov, Hristo P; Galanski, Markus; Talmaciu, Mona; Platts, James A; Ravera, Mauro; Gabano, Elisabetta

    2016-03-01

    The octanol/water partition coefficient, logP, is one of the most important physico-chemical parameters for the development of new metal-based anticancer drugs with improved pharmacokinetic properties. This study addresses an issue with the absence of publicly available models to predict logP of Pt(IV) complexes. Following data collection and subsequent development of models based on 187 complexes from literature, we validate new and previously published models on a new set of 11 Pt(II) and 35 Pt(IV) complexes, which were kept blind during the model development step. The error of the consensus model, 0.65 for Pt(IV) and 0.37 for Pt(II) complexes, indicates its good accuracy of predictions. The lower accuracy for Pt(IV) complexes was attributed to experimental difficulties with logP measurements for some poorly-soluble compounds. This model was developed using general-purpose descriptors such as extended functional groups, molecular fragments and E-state indices. Surprisingly, models based on quantum-chemistry calculations provided lower prediction accuracy. We also found that all the developed models strongly overestimate logP values for the three complexes measured in the presence of DMSO. Considering that DMSO is frequently used as a solvent to store chemicals, its effect should not be overlooked when logP measurements by means of the shake flask method are performed. The final models are freely available at http://ochem.eu/article/76903.

  2. Meeting of the French geological society - Uranium: geology, geophysics, chemistry. Book of abstracts; Reunion de la Societe Geologique de France - Uranium: geologie, geophysique, chimie. Recueil des resumes

    Energy Technology Data Exchange (ETDEWEB)

    Zakari, A.A.; Mima, S.; Bidaud, A.; Criqui, P.; Menanteau, P.; David, S.; Pagel, M.; Chagnes, A.; Cote, G.; Courtaud, B.; Thiry, J.; Miehe, J.M.; Gilbert, F.; Cuney, M.; Bruneton, P.; Ewington, D.; Vautrin-Ul, C.; Cannizzo, C.; Betelu, S.; Chausse, A.; Ly, J.; Bourgeois, D.; Maynadie, J.; Meyer, D.; Clavier, N.; Costin, D.T.; Cretaz, F.; Szenknect, S.; Ravaux, J.; Poinssot, C.; Dacheux, N.; Durupt, N.; Blanvillain, J.J.; Geffroy, F.; Aparicio, B.; Dubessy, J.; Nguyen-Trung, C.; Robert, P.; Uri, F.; Beaufort, D.; Lescuyer, J.L.; Morichon, E.; Allard, T.; Milesi, J.P.; Richard, A.; Rozsypal, C.; Mercadier, J.; Banks, D.A.; Boiron, M.C.; Cathelineau, M.; Dardel, J.; Billon, S.; Patrier, P.; Wattinne, A.; Vanderhaeghe, O.; Fabre, C.; Castillo, M.; Salvi, S.; Beziat, D.; Williams-Jones, A.E.; Trap, P.; Durand, C.; Goncalves, P.; Marquer, D.; Feybesse, J.L.; Richard, Y.; Orberger, B.; Hofmann, A.; Megneng, M.; Orberger, B.; Bouttemy, M.; Vigneron, J.; Etcheberry, A.; Perdicakis, M.; Prignon, N.; Toe, W.; Andre-Mayer, A.S.; Eglinger, A.; Jordaan, T.; Hocquet, S.; Ledru, P.; Selezneva, V.; Vendryes, G.; Lach, P.; Cuney, M.; Mercadier, J.; Brouand, M.; Duran, C.; Seydoux-Guillaume, A.M.; Bingen, B.; Parseval, P. de; Guillaume, D.; Bosse, V.; Paquette, J.L.; Ingrin, J.; Montel, J.M.; Giot, R.; Maucotel, F.; Hubert, S.; Gautheron, C.; Tassan-Got, L.; Pagel, M.; Barbarand, J.; Cuney, M.; Lach, P.; Bonhoure, J.; Leisen, M.; Kister, P.; Salaun, A.; Villemant, B.; Gerard, M.; Komorowski, J.C.; Michel, A.; Riegler, T.; Tartese, R.; Boulvais, P.; Poujols, M.; Gloaguen, E.; Mazzanti, M.; Mougel, V.; Nocton, G.; Biswas, B.; Pecaut, J.; Othmane, G.; Menguy, N.; Vercouter, T.; Morin, G.; Galoisy, L.; Calas, G.; Fayek, M.

    2010-11-15

    This document brings together the abstracts of the 39 presentations given at this meeting days on uranium, organized by the French geological society, and dealing with: 1 - Prospective study of the electronuclear technological transition; 2 - The front-end of the nuclear cycle: from the molecule to the process; 3 - Geophysics: recent changes; 4 - Use of well logging in uranium exploration; 5 - Genetical classification of thorium deposits; 6 - Genetical nomenclature of uranium sources; 7 - Uranium deposits linked to a Proterozoic discordance - retrospective; 8 - The use of spectral analysis techniques in uranium exploration: real-time mapping of clay alteration features; 9 - Development of functionalized silk-screened carbon electrodes for the analysis of uranium trace amounts; 10 - Study of the actinides solvation sphere in organic environment; 11 - Thermodynamic of uraniferous phases of interest for the nuclear cycle; 12 - Heap leaching of marginal minerals at Somair: from lab studies to the production of 700 t of uranium/year; 13 - Agglomeration phenomenology and role of iron in uranium heap leaching; 14 - Chloride uranyl complexes up to 300 deg. C along the saturation vapour curve: Raman spectroscopy analysis and metallogenic consequences; 15 - Weathering systems in the Shea Creek deposit (Athabasca, Canada): vertical variability of argillaceous weathering; 16 - Weathering systems in the Shea Creek deposit (Athabasca, Canada): contribution of irradiation defects in clays to the tracing of past uranium migrations; 17 - Uranium concentrations in mineralizing fluids of the Athabasca basin: analytical and experimental approach; 18 - Paleo-surfaces and metallic rooting: the autochthonous uranium of pre-Athabasca paleo-alterites, Canada; 19 - Distribution of argillaceous parageneses in the Imouraren deposit - Niger; 20 - Heat flux and radioelements concentration (U, Th, K) of precambrian basements: implications in terms of crust growth mechanisms, paleo

  3. Synthesis and Properties of Chelating N-Heterocyclic Carbene Rhodium(I) Complexes: Synthetic Experiments in Current Organometallic Chemistry

    Science.gov (United States)

    Mata, Jose A.; Poyatos, Macarena; Mas-Marza, Elena

    2011-01-01

    The preparation and characterization of two air-stable Rh(I) complexes bearing a chelating N-heterocyclic carbene (NHC) ligand is described. The synthesis involves the preparation of a Ag(I)-NHC complex and its use as carbene transfer agent to a Rh(I) precursor. The so obtained complex can be further reacted with carbon monoxide to give the…

  4. Constitutional dynamic chemistry: bridge from supramolecular chemistry to adaptive chemistry.

    Science.gov (United States)

    Lehn, Jean-Marie

    2012-01-01

    Supramolecular chemistry aims at implementing highly complex chemical systems from molecular components held together by non-covalent intermolecular forces and effecting molecular recognition, catalysis and transport processes. A further step consists in the investigation of chemical systems undergoing self-organization, i.e. systems capable of spontaneously generating well-defined functional supramolecular architectures by self-assembly from their components, thus behaving as programmed chemical systems. Supramolecular chemistry is intrinsically a dynamic chemistry in view of the lability of the interactions connecting the molecular components of a supramolecular entity and the resulting ability of supramolecular species to exchange their constituents. The same holds for molecular chemistry when the molecular entity contains covalent bonds that may form and break reversibility, so as to allow a continuous change in constitution by reorganization and exchange of building blocks. These features define a Constitutional Dynamic Chemistry (CDC) on both the molecular and supramolecular levels.CDC introduces a paradigm shift with respect to constitutionally static chemistry. The latter relies on design for the generation of a target entity, whereas CDC takes advantage of dynamic diversity to allow variation and selection. The implementation of selection in chemistry introduces a fundamental change in outlook. Whereas self-organization by design strives to achieve full control over the output molecular or supramolecular entity by explicit programming, self-organization with selection operates on dynamic constitutional diversity in response to either internal or external factors to achieve adaptation.The merging of the features: -information and programmability, -dynamics and reversibility, -constitution and structural diversity, points to the emergence of adaptive and evolutive chemistry, towards a chemistry of complex matter.

  5. Synthesis of Well-Defined Copper "N"-Heterocyclic Carbene Complexes and Their Use as Catalysts for a "Click Reaction": A Multistep Experiment that Emphasizes the Role of Catalysis in Green Chemistry

    Science.gov (United States)

    Ison, Elon A.; Ison, Ana

    2012-01-01

    A multistep experiment for an advanced synthesis lab course that incorporates topics in organic-inorganic synthesis and catalysis and highlights green chemistry principles was developed. Students synthesized two "N"-heterocyclic carbene ligands, used them to prepare two well-defined copper(I) complexes and subsequently utilized the complexes as…

  6. Precursor chemistry for TiO2: titanium complexes with a mixed nitrogen/oxygen ligand sphere.

    Science.gov (United States)

    Baunemann, Arne; Hellwig, Malte; Varade, Ashish; Bhakta, Raghunandan K; Winter, Manuela; Shivashankar, S A; Fischer, Roland A; Devi, Anjana

    2006-07-28

    Novel mixed amido-malonato complexes of titanium are reported. The complexes were synthesized by partially replacing the amido groups from the complexes [Ti(NMe2)4] and [Ti(NEt2)4] via Brønstedt acid/base reactions, using the malonate-ligands di-isopropylmalonate (Hdpml) and di-tert-butylmalonate (Hdbml). Four representative complexes were synthesized and fully characterised by 1H NMR, 13C NMR, CHN analysis and mass spectrometry. The crystal structures of the six-coordinated complexes [Ti(NMe2)2(dbml)2] (3) and [Ti(NEt2)2(dbml)2] (4) are presented and discussed. The complexes are solids and the chemical and thermal characteristics of the complexes strongly depend on the substitution at the malonate ligand. While dpml containing complexes show a promising behaviour for classical MOCVD, dbml containing complexes seem to be more suitable for liquid injection-metal-organic chemical vapour deposition (LI-MOCVD). Based on its thermal characteristics, the most promising complex for thermal CVD, [Ti(NEt2)2(dpml)2] (2) was selected for preliminary MOCVD experiments, which indicate a good suitability for the deposition of TiO2 thin films.

  7. Main group chemistry of 9-hydroxophenalenone: Syntheses and structural characterization of the alkaline earth and zinc complexes

    Indian Academy of Sciences (India)

    Arup Mukherjee; Prinson P Samuel; Carola Schulzke; Swadhin K Mandal

    2014-09-01

    Herein, we report the synthesis and characterization of 9-hydroxophenalenone based alkaline earth and zinc complexes.The reaction of 9-hydroxophenalenone (HO,O-PLY (1)) with one equivalent of KN(SiMe3)2 and MI2 in THF yields heteroleptic complexes [(O,O-PLY)M(THF)]I [M= Mg (2), Ca (3), Sr (4), Ba (5); n = 1-4], while use of two equivalents of KN(SiMe3)2 in THF (with respect to PLY) produces homoleptic complex (O,O-PLY)2Mg(THF)2 (6). Moreover, reaction between two equivalents of 1 with one equivalent of ZnMe2 in THF produces complex (O,O-PLY)2Zn(THF)2 (7). All these complexes were characterized by NMR spectroscopy and elemental analyses. The solid state structures of complexes 2, 6 and 7 were established by single crystal X-ray diffraction analysis.

  8. Condensing complex atmospheric chemistry mechanisms. 1: The direct constrained approximate lumping (DCAL) method applied to alkane photochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Wang, S.W.; Georgopoulos, P.G. [Environmental and Occupational Health Sciences Inst., Piscataway, NJ (United States); Li, G.; Rabitz, H. [Princeton Univ., NJ (United States). Dept. of Chemistry

    1998-07-01

    Atmospheric chemistry mechanisms are the most computationally intensive components of photochemical air quality simulation models (PAQSMs). The development of a photochemical mechanism, that accurately describes atmospheric chemistry while being computationally efficient for use in PAQSMs, is a difficult undertaking that has traditionally been pursued through semiempirical (diagnostic) lumping approaches. The limitations of these diagnostic approaches are often associated with inaccuracies due to the fact that the lumped mechanisms have typically been optimized to fit the concentration profile of a specific species. Formal mathematical methods for model reduction have the potential (demonstrated through past applications in other areas) to provide very effective solutions to the need for computational efficiency combined with accuracy. Such methods, that can be used to condense a chemical mechanism, include kinetic lumping and domain separation. An application of the kinetic lumping method, using the direct constrained approximately lumping (DCAL) approach, to the atmospheric photochemistry of alkanes is presented in this work. It is shown that the lumped mechanism generated through the application of the DCAL method has the potential to overcome the limitations of existing semiempirical approaches, especially in relation to the consistent and accurate calculation of the time-concentration profiles of multiple species.

  9. Platinum Group Organometallics Based on "Pincer" Complexes: Sensors, Switches, and Catalysts In memory of Prof. Dr. Luigi M. Venanzi and his pioneering work in organometallic chemistry, particularly in PCP pincer chemistry.

    Science.gov (United States)

    Albrecht, Martin; van Koten, Gerard

    2001-10-15

    Since the first reports in the late 1970s on transition metal complexes containing pincer-type ligands-named after the particular coordination mode of these ligands-these systems have attracted increasing interest owing to the unusual properties of the metal centers imparted by the pincer ligand. Typically, such a ligand comprises an anionic aryl ring which is ortho,ortho-disubstituted with heteroatom substituents, for example, CH(2)NR(2), CH(2)PR(2) or CH(2)SR, which generally coordinate to the metal center, and therefore support the M-C sigma bond. This commonly results in a terdentate and meridional coordination mode consisting of two metallacycles which share the M-C bond. Detailed studies of the formation and the properties of a large variety of pincers containing platinum group metal complexes have provided direct access to both a fundamental understanding of a variety of reactions in organometallic chemistry and to a range of new applications of these complexes. The discovery of alkane dehydrogenation catalysts, the mechanistic elucidation of fundamental transformations (for example, C-C bond activation), the construction of the first metallodendrimers for sustainable homogeneous catalysis, and the engineering of crystalline switches for materials processing represent only a few of the many highlights which have emanated from these numerous investigations. This review discusses the synthetic methodologies that are currently available for the preparation of platinum group metal complexes containing pincer ligands and especially emphasizes different applications that have been realized in materials science such as the development and engineering of sensors, switches, and catalysts.

  10. Fluorescent oligo and poly-thiophenes and their utilization for recording biological events of diverse origin—when organic chemistry meets biology

    OpenAIRE

    Åslund, Andreas; Nilsson, K. Peter R.; Konradsson, Peter

    2009-01-01

    The technique of using luminescent oligo-thiophenes and luminescent conjugated poly-thiophenes to monitor biological processes has gained increased interest from scientists within different research areas, ranging from organic chemistry and photo-physics to biology since its introduction. The technique is generally straightforward and requires only standard equipment, and the result is available within minutes from sample preparation. In this review, the syntheses of oligo and polythiophenes ...

  11. Syntheses and Characterization of Ruthenium(II) Tetrakis(pyridine)complexes: An Advanced Coordination Chemistry Experiment or Mini-Project

    Science.gov (United States)

    Coe, Benjamin J.

    2004-01-01

    An experiment for third-year undergraduate a student is designed which provides synthetic experience and qualitative interpretation of the spectroscopic properties of the ruthenium complexes. It involves the syntheses and characterization of several coordination complexes of ruthenium, the element found directly beneath iron in the middle of the…

  12. The redox chemistry of niobium(V) fluoro and oxofluoro complexes in LiF-NaF-KF melts

    DEFF Research Database (Denmark)

    Matthiesen, Flemming; Christensen, Erik; Barner, Jens H. Von;

    1996-01-01

    The electrochemical behavior of niobium(V) fluoro and oxofluoro complexes in eutectic LiF-NaF-KF (FLINAK) melts at 700 degrees C has been studied by cyclic voltammetry. The fluoro complexes NbF72-, introduced into the melt by the addition of K2NbF7, can be reduced to niobium metal in two reversible...

  13. Well-Defined Molybdenum Oxo Alkyl Complex Supported on Silica by Surface Organometallic Chemistry: A Highly Active Olefin Metathesis Precatalyst.

    Science.gov (United States)

    Merle, Nicolas; Le Quéméner, Frédéric; Bouhoute, Yassine; Szeto, Kai C; De Mallmann, Aimery; Barman, Samir; Samantaray, Manoja K; Delevoye, Laurent; Gauvin, Régis M; Taoufik, Mostafa; Basset, Jean-Marie

    2017-02-15

    The well-defined silica-supported molybdenum oxo alkyl species (≡SiO-)MoO(CH2(t)Bu)3 was selectively prepared by grafting of MoO(CH2(t)Bu)3Cl onto partially dehydroxylated silica (silica700) using the surface organometallic chemistry approach. This surface species was fully characterized by elemental analysis and DRIFT, solid-state NMR, and EXAFS spectroscopy. This new material is related to the active species of industrial supported MoO3/SiO2 olefin metathesis catalysts. It displays very high activity in propene self-metathesis at mild (turnover number = 90 000 after 25 h). Remarkably, its catalytic performance outpaces those of the parent imido derivative and its tungsten oxo analogue.

  14. Iridium Cyclometalated Complexes in Host-Guest Chemistry: A Strategy for Maximizing Quantum Yield in Aqueous Media.

    Science.gov (United States)

    Alrawashdeh, Lubna R; Cronin, Michael P; Woodward, Clifford E; Day, Anthony I; Wallace, Lynne

    2016-07-01

    The weaker emission typically seen for iridium(III) cyclometalated complexes in aqueous medium can be reversed via encapsulation in cucurbit[10]uril (Q[10]). The Q[10] cavity is shown to effectively maximize quantum yields for the complexes, compared to any other medium. This may provide significant advantages for a number of sensor applications. NMR studies show that the complexes are accommodated similarly within the host molecule, even with cationic substituents attached to the ppy ligands, indicating that the hydrophobic effect is the dominant driving force for binding. Cavity-encapsulated 1:1 host-guest species dominate the emission, but 1:2 species are also indicated, which also give some enhancement of intensity. Results demonstrate that the enhancement is due primarily to much lower rates of nonradiative decay but also suggest that the encapsulation can cause a change in character of the emitting state.

  15. Green chemistry: principles and practice.

    Science.gov (United States)

    Anastas, Paul; Eghbali, Nicolas

    2010-01-01

    Green Chemistry is a relatively new emerging field that strives to work at the molecular level to achieve sustainability. The field has received widespread interest in the past decade due to its ability to harness chemical innovation to meet environmental and economic goals simultaneously. Green Chemistry has a framework of a cohesive set of Twelve Principles, which have been systematically surveyed in this critical review. This article covers the concepts of design and the scientific philosophy of Green Chemistry with a set of illustrative examples. Future trends in Green Chemistry are discussed with the challenge of using the Principles as a cohesive design system (93 references).

  16. Systematic coordination chemistry and cytotoxicity of copper(II) complexes with methyl substituted 4-nitropyridine N-oxides.

    Science.gov (United States)

    Puszko, Aniela; Brzuszkiewicz, Anna; Jezierska, Julia; Adach, Anna; Wietrzyk, Joanna; Filip, Beata; Pełczynska, Marzena; Cieslak-Golonka, Maria

    2011-08-01

    Three new nitrato copper(II) complexes of dimethyl substituted 4-nitropyridine N-oxide were synthesized and characterized by elemental analysis, magnetic, spectroscopic, thermal and X-ray methods, respectively. They were isolated as trans isomers, mononuclear (μ=1.70-1.88 BM), five (1-2) and four (3) coordinate species of general formula [Cu(NO3)2(H2O)L2] where L=2,3-dimethyl-, 2,5-dimethyl-4-nitropyridine N-oxide and [Cu (NO3)2L2], L=3,5-dimethyl-4-nitropyridine N-oxide, respectively. The X-ray crystal structure of (1) (L=2,3-dimethyl-4-nitropyridine N-oxide) was determined. The organic ligands, the complexes and copper hexaqua ion as a reference were tested in vitro on the cytotoxic activity against human cancer cell lines: MCF-7 (breast), SW-707 (colon) and P-388 (murine leukemia). The complexes are relatively strong cytotoxic agents towards P-388 cell line. Comparative analysis was performed for all known copper(II) complexes containing methyl derivatives of the 4-nitropyridine N-oxide on the basis of their composition, structure and cytotoxic activities. To obtain the typical structure for these species (i.e., 4-coordinate mononuclear of the type trans-[Cu(inorganic anion)2L2]), two methyl groups must be situated on both sides of nitrogen atom(s) (i.e., NO and NO2) in the ligand. The biological activity was found to be strongly dependent upon the number of the methyl groups and the type of cell line. The best cytotoxic results were found for the complexes without substituents or with one methyl group. Generally, for all cell lines, the complexation increased cytotoxicity when compared with the free ligands.

  17. Synthesis, Crystal Structure and Quantum Chemistry Calculation of a Bis(dafone) Di(dmf) Copper(Ⅱ) Complex

    Institute of Scientific and Technical Information of China (English)

    REN Yong-Gang; CHEN Zhi-Rong; LI Hao-Hong; ZHAO Bin; HUANG Chang-Cang; LI Jun-Qian

    2005-01-01

    The title compound [Cu(dafone)2(DMF)2](2ClO4 1 (dafone = 4,5-diazafluoren- 9-one, dmf = N,N(A)-dimethyl formamide) was synthesized by the reaction of Cu(ClO4 )2 and dafone in DMF solution at room temperature with pH = 3.0.The single-crystal X-ray analysis has revealed that 1 crystallizes in monoclinic, space group P21/n with a = 8.4853(8), b = 13.1520 (14), c = 14.3866(12) (A), β = 102.629(3)o, V = 1566.7(3) (A)3, C28H26Cl2CuN6O12, Mr = 773.00, Z = 2, Dc = 1.639 g/cm3 , F(000) = 790, μ = 0.942 mm-1, the final R = 0.0438 and wR = 0.1214 for 3165 obser- ved reflections with I > 2σ(I).X-ray analysis shows that compound 1 has unsymmetric chelation of dafone with one Cu-N bond being much longer than the other.Coordination geometry of Cu is a highly distorted octahedron and the whole structure is stabilized by π-π stacking and static attractive forces from [ClO4]- anions.Based on the crystal data, quantum chemistry calculation at the DFT/ B3LPY level was used to reveal the electronic structure of 1.

  18. Biosynthetic inorganic chemistry.

    Science.gov (United States)

    Lu, Yi

    2006-08-25

    Inorganic chemistry and biology can benefit greatly from each other. Although synthetic and physical inorganic chemistry have been greatly successful in clarifying the role of metal ions in biological systems, the time may now be right to utilize biological systems to advance coordination chemistry. One such example is the use of small, stable, easy-to-make, and well-characterized proteins as ligands to synthesize novel inorganic compounds. This biosynthetic inorganic chemistry is possible thanks to a number of developments in biology. This review summarizes the progress in the synthesis of close models of complex metalloproteins, followed by a description of recent advances in using the approach for making novel compounds that are unprecedented in either inorganic chemistry or biology. The focus is mainly on synthetic "tricks" learned from biology, as well as novel structures and insights obtained. The advantages and disadvantages of this biosynthetic approach are discussed.

  19. Azadipyrromethene dye derivatives in coordination chemistry: the structure-property relationship in homoleptic metal(II) complexes.

    Science.gov (United States)

    Bessette, André; Ferreira, Janaina G; Giguère, Martin; Bélanger, Francis; Désilets, Denis; Hanan, Garry S

    2012-11-19

    As a chromophore closely related to dipyrromethene (DPM), the azadipyrromethene (ADPM) family has attracted much interest in the life sciences and optoelectronic fields. A high-yielding microwave-assisted synthesis is reported for new homoleptic complexes of cobalt(II), nickel(II), copper(II) and zinc(II) based on the tetrakis(p-methoxyphenyl)azadipyrromethene ligand 1b. These complexes are compared with other homoleptic complexes of the same metal(II) series based on the tetraphenylazadipyrromethene 1a and also with related BF2(+) chelates (Aza-BODIPYs 6a and 6b) for a better understanding of trends arising from substitution of the chelate and/or the electron-donating effect of the p-methoxy substituents. The electrochemical behavior of the new compounds 2b, 3b, and 5b in dichloromethane revealed two pseudoreversible reductions (2b, -1.09 and -1.25 V vs SCE; 3b, -1.05 and -1.29 V; 5b, -1.13 and -1.25 V) followed by a third irreversible process (2b, -1.78 V; 3b, -1.80 V; 5b, -1.77 V) along with two pseudoreversible oxidations (2b, 0.55 and 0.80 V; 3b, 0.56 and 0.80 V; 5b, 0.55 and 0.80 V) followed by two closely spaced irreversible processes (2b, 1.21 and 1.27 V; 3b, 1.21 and 1.28 V; 5b, 1.22 and 1.25 V). On its side, copper(II) homoleptic complex 4b revealed only one pseudoreversible reduction at -0.59 V followed by three irreversible processes at -0.95, -1.54, and -1.74 V, respectively. The oxidation behavior of this complex exhibited two pseudoreversible processes (0.55 and 0.82 V) and two irreversible processes (1.19 and 1.25 V). The redox processes are assigned and discussed in relation to their photophysical properties. X-ray structures for 1b and related copper(II) complex 2b are also discussed.

  20. Molecular Mechanics and Quantum Chemistry Based Study of Nickel-N-Allyl Urea and N-Allyl Thiourea Complexes

    Directory of Open Access Journals (Sweden)

    P. D. Sharma

    2009-01-01

    Full Text Available Eigenvalue, eigenvector and overlap matrix of nickel halide complex of N-allyl urea and N-allyl thiourea have been evaluated. Our results indicate that ligand field parameters (Dq, B’ and β evaluated earlier by electronic spectra are very close to values evaluated with the help of eigenvalues and eigenvectors. Eigenvector analysis and population analysis shows that in bonding 4s, 4p, and 3dx2-y2, 3dyz orbitals of nickel are involved but the coefficient values differ in different complexes. Out of 4px, 4py, 4pz the involvement of either 4pz or 4py, is noticeable. The theoretically evaluated positions of infrared bands indicate that N-allyl urea is coordinated to nickel through its oxygen and N-allyl thiourea is coordinated to nickel through its sulphur which is in conformity with the experimental results.

  1. Preparation of fluorescent organometallic porphyrin complex nanogels of controlled molecular structure via reverse-emulsion click chemistry.

    Science.gov (United States)

    Fu, Guo-Dong; Jiang, Hua; Yao, Fang; Xu, Li-Qun; Ling, Jun; Kang, En-Tang

    2012-09-26

    Here, we are the first to report a novel approach to preparing well-defined poly(ethylene glycol) (PEG) fluorescent nanogels, with well-defined molecular structures and desired functionalities via reverse (mini)emulsion copper(I)-catalyzed azide-alkyne cycloaddition (REM-CuAAC). Nanogels with hydroxyl groups and Ga-porphyrin complex (Ga-porphyrin-OH nanogels), as well as with Ga-porphyrin complex and folate functional groups (Ga-porphyrin-FA), are successfully prepared. Nanogels of 30 and 120 nm in diameter are obtained and they exhibit an emission maxima within the wavelength range 700-800 nm. The nanogels could find uses in near infrared (NIR) imaging attributable to their fluorescence and their functionality for cell affinity.

  2. A Cu-amyloid β complex activating Fenton chemistry in Alzheimer's disease: Learning with multiple first-principles simulations

    Science.gov (United States)

    La Penna, Giovanni; Hureau, Christelle; Faller, Peter

    2014-10-01

    Amyloid β peptides form complexes with copper, both in vitro and in vivo, relatively soluble in water as oligomers and active as catalysts for oxidation of organic substrates by hydrogen peroxide, a species always present in cells and in their aerobic environment. All these species are present in the synapse, thus making a connection between the amyloid cascade hypothesis and the oxidative damages by reactive oxygen species in neurons, when pathological dishomeostasis of amyloid peptides and metal ions occur. In order to understand the structural features of these toxic complexes, we built several models of Cu-Aβ peptides in monomeric and dimeric forms and we found, performing multiple first-principles molecular dynamics simulations, that Cu-induced dimers are more active than monomers in converting hydrogen peroxide into aggressive hydroxyl radicals.

  3. Synthesis, crystal structure and computational chemistry research of a Zinc(II complex: [Zn(Pt(Biim2

    Directory of Open Access Journals (Sweden)

    Teng Fei

    2012-01-01

    Full Text Available The title metal-organic coordination complex [Zn(pt(Biim2] (pt=phthalic acid, benzene-1,2-dicarboxylate, Biim=2,2'-biimidazole 1 has been obtained by using hydrothermal synthesis and characterized by single-crystal X-ray diffraction. The complex crystallizes in monoclinic, space group P21/n with a = 8.5466(15 Å, b = 11.760(2 Å, c = 20.829(4 Å, β = 95.56(2º, V = 2083.5(6 Å3, Mr =497.78, Dc = 1.587 g/cm3, μ(MoKα = 1.226 mm−1, F(000 = 1016, Z = 4, the final R = 0.0564 and wR = 0.1851 for 3656 observed reflections (I > 2σ(I. The elemental analysis, IR, TG and the theoretical calculation were also investigated.

  4. Uranium triamidoamine chemistry.

    Science.gov (United States)

    Gardner, Benedict M; Liddle, Stephen T

    2015-07-01

    Triamidoamine (Tren) complexes of the p- and d-block elements have been well-studied, and they display a diverse array of chemistry of academic, industrial and biological significance. Such in-depth investigations are not as widespread for Tren complexes of uranium, despite the general drive to better understand the chemical behaviour of uranium by virtue of its fundamental position within the nuclear sector. However, the chemistry of Tren-uranium complexes is characterised by the ability to stabilise otherwise reactive, multiply bonded main group donor atom ligands, construct uranium-metal bonds, promote small molecule activation, and support single molecule magnetism, all of which exploit the steric, electronic, thermodynamic and kinetic features of the Tren ligand system. This Feature Article presents a current account of the chemistry of Tren-uranium complexes.

  5. Solid-state and solution-state coordination chemistry of lanthanide(III) complexes with α-hydroxyisobutyric acid.

    Science.gov (United States)

    Chen, Xiao-Yan; Goff, George S; Ewing, William C; Scott, Brian L; Runde, Wolfgang

    2012-12-17

    Despite the wide range of applications of α-hydroxyisobutyric acid (HIBA) in biochemical processes, pharmaceutical formulations, and group and elemental separations of lanthanides and actinides, the structures and geometries of lanthanide-HIBA complexes are still not well understood. We reacted HIBA with lanthanides in aqueous solution at pH = 5 and synthesized 14 lanthanide-HIBA complexes of the formula [Ln(HIBA)(2)(H(2)O)(2)](NO(3))·H(2)O (Ln = La (1), Ce (2), Pr (3), Nd (4), Sm (5), Eu (6), Gd (7), Tb (8), Dy (9), Ho (10), Er (11), Tm (12), Yb (13), Lu (14)), isolating single crystals (1-7, 10, and 11) and powders (8, 9, and 12-14). Both single-crystal and powder X-ray diffraction studies reveal a two-dimensional extended structure across the entire lanthanide series. The environment around the eight-coordinated Ln(III) atom is best described as a distorted dodecahedron, where HIBA acts as a monoanionic tridentate ligand with one carboxylato oxygen atom and one hydroxyl oxygen atom chelating to one Ln(III) center. The carboxylato oxygen atom from a second HIBA ligand bridges to a neighboring Ln(III) atom to form a two-dimensional extended structure. While the coordination mode for HIBA is identical across the lanthanide series, three different structure types are found for La, Ce-Ho, and Er-Lu. Solution characterization using (13)C NMR further confirmed a single solution complex under the crystallization conditions. Raman and UV-vis-NIR absorbance and diffuse reflectance spectra of HIBA-Ln(III) complexes were also measured.

  6. Preparation of a N-Heterocyclic Carbene Nickel(II) Complex: Synthetic Experiments in Current Organic and Organometallic Chemistry

    Science.gov (United States)

    Ritleng, Vincent; Brenner, Eric; Chetcuti, Michael J.

    2008-01-01

    A four-part experiment that leads to the synthesis of a cyclopentadienyl chloro-nickel(II) complex bearing a N-heterocyclic carbene (NHC) ligand is presented. In the first part, the preparation of 1,3-bis-(2,4,6-trimethylphenyl)imidazolium chloride (IMes[middle dot]HCl) in a one-pot procedure by reaction of 2,4,6-trimethylaniline with…

  7. Extraction Behaviors of Heavy Rare Earths with Organophosphoric Extractants: The Contribution of Extractant Dimer Dissociation, Acid Ionization, and Complexation. A Quantum Chemistry Study.

    Science.gov (United States)

    Jing, Yu; Chen, Ji; Chen, Li; Su, Wenrou; Liu, Yu; Li, Deqian

    2017-03-30

    Heavy rare earths (HREs), namely Ho(3+), Er(3+), Tm(3+), Yb(3+) and Lu(3+), are rarer and more exceptional than light rare earths, due to the stronger extraction capacity for 100 000 extractions. Therefore, their incomplete stripping and high acidity of stripping become problems for HRE separation by organophosphoric extractants. However, the theories of extractant structure-performance relationship and molecular design method of novel HRE extractants are still not perfect. Beyond the coordination chemistry of the HRE-extracted complex, the extractant dimer dissociation, acid ionization, and complexation behaviors can be crucial to HRE extraction and reactivity of ionic species for understanding and further improving the extraction performance. To address the above issues, three primary fundamental processes, including extractant dimer dissociation, acid ionization, and HRE complexation, were identified and investigated systematically. The intrinsic extraction performances of HRE cations with four acidic organophosphoric extractants (P507, P204, P227 and Cyanex 272) were studied by using relativistic energy-consistent 4f core pseudopotentials, combined with density functional theory and a solvation model. Four acidic organophosphoric extractants have been qualified quantitatively from microscopic structures to chemical properties. It has been found that the Gibbs free energy changes of the overall extraction process (sequence: P204 > P227 > P507 > Cyanex 272) and their differences as a function of HREs (sequence: Ho/Er > Er/Tm > Tm/Yb > Yb/Lu) are in good agreement with the experimental maximum extraction capacities and separation factors. These results could provide an important approach to evaluate HRE extractants by the comprehensive consideration of dimer dissociation, acid ionization, and complexation processes. This paper also demonstrates the importance of the P-O bond, the P-C bond, isomer substituent, and solvation effects on the structure

  8. Potentiometric and DFT studies of Cu(II) complexes with glycylglycine and methionine of interest for the brain chemistry

    Science.gov (United States)

    Vilhena, Felipe S.; Felcman, Judith; Szpoganicz, Bruno; Miranda, Fabio S.

    2017-01-01

    A large number of copper (II) complexes have been used as mimetic models for metalloproteins and metalloenzymes. Due to the lack of structural information about copper (II) complexes in aqueous solution, the coordination environment of this metal is not well established. In this work, pKa values of the complexes in the Cu:GlyGly, Cu:Met and Cu:GlyGly:Met systems were calculated by potentiometric titration at 25 °C and ionic strength of 0.1 mol L-1. The coordination modes of the ligands were explored for the main hydrolytic species throught RI-PBE/def2-SVP/COSMO level. In the Cu:GlyGly system, DFT results indicated that the NamineNpept coordination of dipeptide is 2.1 kcal mol-1 more stable than the tridentate NamineNpeptOcarboxy coordination moiety. The deprotonation of the peptide nitrogen is 13.7 kcal mol-1 more favorable than the hydrolysis of the water molecule coordinated to the metal. In the Cu:GlyGly:Met system, the sulfur atom does not belong to the copper (II) coordination sphere. Once the copper ion is incorporated into peptides, another ligand as methionine could bind to this system and carry an antioxidant site to different brain regions.

  9. Single-Site Zeolite-Anchored Organoiridium Carbonyl Complexes: Characterization of Structure and Reactivity by Spectroscopy and Computational Chemistry.

    Science.gov (United States)

    Martinez-Macias, Claudia; Chen, Mingyang; Dixon, David A; Gates, Bruce C

    2015-08-10

    A family of HY zeolite-supported cationic organoiridium carbonyl complexes was formed by reaction of Ir(CO)2 (acac) (acac=acetylacetonate) to form supported Ir(CO)2 complexes, which were treated at 298 K and 1 atm with flowing gas-phase reactants, including C2 H4 , H2 , (12) CO, (13) CO, and D2 O. Mass spectrometry was used to identify effluent gases, and infrared and X-ray absorption spectroscopies were used to characterize the supported species, with the results bolstered by DFT calculations. Because the support is crystalline and presents a nearly uniform array of bonding sites for the iridium species, these were characterized by a high degree of uniformity, which allowed a precise determination of the species involved in the replacement, for example, of one CO ligand of each Ir(CO)2 complex with ethylene. The supported species include the following: Ir(CO)2 , Ir(CO)(C2 H4)2 , Ir(CO)(C2 H4), Ir(CO)(C2 H5), and (tentatively) Ir(CO)(H). The data determine a reaction network involving all of these species.

  10. Meeting the complex needs of urban youth and their families through the 4Rs 2Ss Family Strengthening Program: The "real world" meets evidence-informed care.

    Science.gov (United States)

    Small, Latoya; Jackson, Jerrold; Gopalan, Geetha; McKay, Mary McKernan

    2015-07-01

    Youth living in poverty face compounding familial and environmental challenges in utilizing effective community mental health services. They have ongoing stressors that increase their dropout rate in mental health service use. Difficulties also exist in staying engaged in services when they are involved with the child welfare system. This study examines the 4Rs 2Ss Family Strengthening Program, developed across four broad conceptual categories related to parenting skills and family processes that form a multiple family group service delivery approach. A total of 321 families were enrolled in this randomized intervention study, assigned to either the 4Rs 2Ss Family Strengthening Program or standard care services. Caregivers and their children randomly assigned to the experimental condition received a 16 week multiple family group intervention through their respective outpatient community mental health clinic. Data was collected at baseline, midtest (8 weeks), posttest (16 weeks), and 6 month follow-up. Major findings include high engagement in the 4Rs 2Ss Family Strengthening Program, compared to standard services. Although child welfare status is not related to attendance, family stress and parental depression are also related to participant engagement in this multiple family group intervention. Involvement in the 4Rs 2Ss Family Strengthening Program resulted in improved effects for child behaviors. Lastly, no evidence of moderation effects on family stress, child welfare involvement, or parental needs were found. The 4Rs 2Ss Family Strengthening Program appeared able to engage families with more complex "real world" needs.

  11. New insights into the coordination chemistry and molecular structure of copper(II) histidine complexes in aqueous solutions.

    Science.gov (United States)

    Mesu, J Gerbrand; Visser, Tom; Soulimani, Fouad; van Faassen, Ernst E; de Peinder, Peter; Beale, Andrew M; Weckhuysen, Bert M

    2006-03-06

    Aqueous solutions of Cu2+/histidine (his) (1:2) have been analyzed in parallel with infrared, Raman, ultraviolet/visible/near-infrared, electron spin resonance, and X-ray absorption spectroscopy in the pH range from 0 to 10. Comprehensive interpretation of the data has been used to extract complementary structural information in order to determine the relative abundance of the different complexes. The formation of six different, partly coexisting species is proposed. Structural proposals from literature have been unambiguously confirmed, refined, or, in several cases, corrected. At highly acidic conditions, Cu2+ and his are present as free ions, but around pH = 2, coordination starts via the deprotonated carboxylic acid group. This results in the intermediate species Cu2+[H3his+(Oc)] and Cu2+[H3his+(Oc)]2. The coordination via Oc is attended with a drop in the pKa value of the other receptor groups resulting in a concomitant conversion to the bidentates Cu2+[H2his0(Oc,Nam)] and Cu2+[H2his0(Oc,Nam)]2, with the latter being dominant at pH = 3.5. Coordination of the imidazole ring begins around pH = 3 and leads to the formation of the mixed ligand complexes Cu2+[H2his0(Oc,Nam)][Hhis-(Oc,Nam,Nim)] and Cu2+[Hhis-(Nam,Nim)][Hhis-(Oc,Nam,Nim)] around pH = 5. It is demonstrated that coordination of the imidazole ring occurs predominantly via the N(pi) atom. At pH > 7, the double-tridentate ligand complex Cu2+[Hhis-(Oc,Nam,Nim)]2 is the major species with the N atoms in the equatorial plane and the O atoms in the axial position. This complex decomposes at pH > 10 into a copper oxide/hydroxide precipitate. The overall results provide a consistent picture of the mechanism that drives the coordination and complex formation of the Cu2+/his system.

  12. 配位印迹聚合物在分析化学中的应用进展%Application Development of Complex Imprinted Polymer in Analytical Chemistry

    Institute of Scientific and Technical Information of China (English)

    黄健祥; 胡玉玲; 胡玉斐; 李攻科

    2012-01-01

    分子印迹聚合物(MIP)是一种对目标分子(模板分子)具有选择性结合能力的聚合物.配位印迹聚合物(CIP)是基于金属离子与功能单体、模板分子间配位作用的分子印迹聚合物,既沿袭了MIP的优点,又具有适用于极性环境等优点,在食品、环境、生物、医药等领域目标物的识别中有良好的应用潜力.本文介绍了CIP的原理和特点,综述了CIP在分析化学中的应用进展,展望了CIP的发展前景.%Molecularly imprinted polymer (MIP) has the selective binding ability for target molecule (template molecule). Based on the coordination among metal, functional monomer and template molecule, complex imprinted polymer (CIP) holds selectivity derived from MIP and has some specialties like being stable and effective in polar environment, which make a great potential of the recognition of target analytes in food, environmental, biological and pharmaceutical samples. In this paper, the characteristic of CIP was introduced. Its development of application in analytical chemistry was summarized. The foreground of complex imprinted technique was previewed.

  13. Solid-state and solution-state coordination chemistry of lanthanide(III) complexes with (pyrazol-1-yl)acetic acid.

    Science.gov (United States)

    Chen, Xiao-Yan; Goff, George S; Scott, Brian L; Janicke, Michael T; Runde, Wolfgang

    2013-03-18

    As a precursor of carboxyl-functionalized task-specific ionic liquids (TSILs) for f-element separations, (pyrazol-1-yl)acetic acid (L) can be deprotonated as a functionalized pyrazolate anion to coordinate with hard metal cations. However, the coordination chemistry of L with f-elements remains unexplored. We reacted L with lanthanides in aqueous solution at pH = 5 and synthesized four lanthanide complexes of general formula [Ln(L)3(H2O)2]·nH2O (1, Ln = La, n = 2; 2, Ln = Ce, n = 2; 3, Ln = Pr, n = 2; 4, Ln = Nd, n = 1). All complexes were characterized by single crystal X-ray diffraction analysis revealing one-dimensional chain formations. Two distinct crystallographic structures are governed by the different coordination modes of carboxylate groups in L: terminal bidentate and bridging tridentate (1-3); terminal bidentate, bridging bidentate, and tridentate coordination in 4. Comparison of the solid state UV-vis-NIR diffuse reflectance spectra with solution state UV-vis-NIR spectra suggests a different species in solution and solid state. The different coordination in solid state and solution was verified by distinctive (13)C NMR signals of the carboxylate groups in the solid state NMR.

  14. Colour Chemistry

    Science.gov (United States)

    Griffiths, J.; Rattee, I. D.

    1973-01-01

    Discusses the course offerings in pure color chemistry at two universities and the three main aspects of study: dyestuff chemistry, color measurement, and color application. Indicates that there exists a constant challenge to ingenuity in the subject discipline. (CC)

  15. Chemistry Dashboard

    Science.gov (United States)

    The Chemistry Dashboard is part of a suite of dashboards developed by EPA to help evaluate the safety of chemicals. The Chemistry Dashboard provides access to a variety of information on over 700,000 chemicals currently in use.

  16. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1976

    1976-01-01

    Described are eight chemistry experiments and demonstrations applicable to introductory chemistry courses. Activities include: measure of lattice enthalpy, Le Chatelier's principle, decarboxylation of soap, use of pocket calculators in pH measurement, and making nylon. (SL)

  17. Biophysical chemistry.

    Science.gov (United States)

    Häussinger, Daniel; Pfohl, Thomas

    2010-01-01

    Biophysical chemistry at the Department of Chemistry, University of Basel, covers the NMR analysis of protein-protein interaction using paramagnetic tags and sophisticated microscopy techniques investigating the dynamics of biological matter.

  18. Heterocyclic chemistry

    OpenAIRE

    Hemming, Karl

    2011-01-01

    Recent progress in the synthesis of heterocyclic compounds is presented\\ud 2010 offered highlights in pericyclic chemistry, particularly 1,3-dipolar cycloaddition chemistry, asymmetric synthesis, gold catalysis, organocatalysis, hydroamination, C–H activation and multicomponent reactions.

  19. Quest for new materials: Inorganic chemistry plays a crucial role

    Indian Academy of Sciences (India)

    J Gopalakrishnan; Rohini Mani

    2009-05-01

    There is an endless quest for new materials to meet the demands of advancing technology. Thus, we need new magnetic and metallic/semiconducting materials for spintronics, new low-loss dielectrics for telecommunication, new multi-ferroic materials that combine both ferroelectricity and ferromagnetism for memory devices, new piezoelectrics that do not contain lead, new lithium containing solids for application as cathode/anode/electrolyte in lithium batteries, hydrogen storage materials for mobile/transport applications and catalyst materials that can convert, for example, methane to higher hydrocarbons, and the list is endless! Fortunately for us, chemistry - inorganic chemistry in particular - plays a crucial role in this quest. Most of the functional materials mentioned above are inorganic non-molecular solids, while much of the conventional inorganic chemistry deals with isolated molecules or molecular solids. Even so, the basic concepts that we learn in inorganic chemistry, for example, acidity/basicity, oxidation/reduction (potentials), crystal field theory, low spin-high spin/inner sphere-outer sphere complexes, role of -electrons in transition metal chemistry, electron-transfer reactions, coordination geometries around metal atoms, Jahn-Teller distortion, metal-metal bonds, cation-anion (metal-nonmetal) redox competition in the stabilization of oxidation states - all find crucial application in the design and synthesis of inorganic solids possessing technologically important properties. An attempt has been made here to illustrate the role of inorganic chemistry in this endeavour, drawing examples from the literature as well as from the research work of my group.

  20. Guangzhou Chemical Industry%Improvement on the Preparation Method of A Complex [ Co(NH3) 5 Cl] Cl2 for Undergraduate Inorganic Chemistry Experiment

    Institute of Scientific and Technical Information of China (English)

    易正戟; 刘洋; 毛芳芳; 崔莺; 陈满生

    2016-01-01

    Preparation of the coordination compound [ Co ( NH3 ) 5 Cl ] Cl2 is an important inorganic synthesis experiment for the undergraduate Inorganic Chemistry course. However,according to the textbook operation, not only the yield of target product was low and some by-products were produced, but also the volatilization of HCl and NH3 would cause atmosphere pollution. Meanwhile, the target coordination compound detection gave rise to the waste of much valuable reagent AgNO3 . On the basis of green chemistry principle, the key procedure and reagent dosage for the undergraduate Inorganic Chemistry experiment’ for preparing a kind of Co(III) complex were improved. Therefore, the reactant amount of AgNO3 was saved, the yield and purity of the coordination product were increased, and the effect of environmental protection was also achieved.%配位化合物[ Co( NH3)5 Cl] Cl2的制备是大学无机化学课程中一个重要的无机合成实验,但按照教材中的步骤进行操作,不但产率低、易生成其它副产物,而且HCl和NH3气体的挥发容易造成大气污染;同时,目标配合物的检测会造成大量贵重试剂AgNO3的浪费。基于绿色化学理念,针对教材中“一种Co( III)配合物的制备”相关的关键步骤和药品用量进行了改进和创新,节省了AgNO3试剂的用量,提高了产品的产率和纯度,同时也达到了环保的效果。

  1. Petrography and mineral chemistry of carbonatites and mica-rich rocks from the Araxa Complex (Alto Paranaiba Province, Brazil)

    Energy Technology Data Exchange (ETDEWEB)

    Traversa, Gianbosco; Morbidelli, Lucio; Ronca, Sara [Roma Univ. (Italy). Dipt. di Scienze della Terra; Gomes, Celso B.; Ruberti, Excelso [Sao Paulo Univ., SP (Brazil). Inst. de Geociencias].E-mail: cgomes@usp.br; Brotzu, Piero [Napoli Univ. (Italy). Dipt. di Scienze della Terra; Buraglini, Nicoletta [Catania Univ. (Italy). Dipt. di Scienza della Terra; Principato, Maria Speranza [Milano Univ. (Italy). Dipt. di Scienza della Terra

    2001-03-01

    The Araxa complex (16 km{sup 2}) comprises carbonatites forming a central core and a complex network of concentric and radial dykes as well as small veins; additionally, it includes mica-rich rocks, phoscorities and lamprophyres. Fenites also occur and rare represented by Proterozoic quartzites and schists of the Araxa Group. The petrographic study of 130 borehole samples indicates that the complex is basically made up by two rock-types, carbonatites and mica-rich rocks, and subordinately by a third unit of hybrid composition. Carbonatites range chemically in composition, the most abundant type being magnesio-carbonatites. Dolomite and calcite correspond to the chief constituents, but other carbonate phases, including the Ce-group RE minerals, are also recognized. phosphates and oxides are widespread accessories whereas silicate minerals consist of olivine, clinopyroxene, mica and amphibole. Mica-rich rocks are represented by abundant glimmeritic rocks and scare cumulitic phlogopite-, olivine-and diopside-bearing pyroxenites. Hybrid rocks mainly contain phlogopite and tetraferriphlopite as cumulus and intercumulus phases, respectively; carbonate minerals may also be found. Chemical data indicate that the carbonatities are strongly enriched in REE and have lower contents of Nb, Zr, V, Cr, Ni and Rb compared to the mica-rich rocks. The higher K, Nb and Zr contents of the latter rocks are believed to be related to metasomatic processes (glimmeritization) of the pyroxenites. Similar REE patterns for carbonatites and mica-rich rocks seem to suggest that they are related to a single parental magma, possibly of ijolitic composition. Steep LREE/HREE fractionation and high {sigma}REE content of some carbonatite samples would be explained by hydrothermal and supergenic processes. (author)

  2. Combinatorial chemistry

    DEFF Research Database (Denmark)

    Nielsen, John

    1994-01-01

    An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds.......An overview of combinatorial chemistry is presented. Combinatorial chemistry, sometimes referred to as `irrational drug design,' involves the generation of molecular diversity. The resulting chemical library is then screened for biologically active compounds....

  3. Positronium chemistry

    CERN Document Server

    Green, James

    1964-01-01

    Positronium Chemistry focuses on the methodologies, reactions, processes, and transformations involved in positronium chemistry. The publication first offers information on positrons and positronium and experimental methods, including mesonic atoms, angular correlation measurements, annihilation spectra, and statistical errors in delayed coincidence measurements. The text then ponders on positrons in gases and solids. The manuscript takes a look at the theoretical chemistry of positronium and positronium chemistry in gases. Topics include quenching, annihilation spectrum, delayed coincidence

  4. Mineral Chemistry of Melanite from Calcitic Ijolite, the Oka Carbonatite Complex, Canada:Implications for Multi-Pulse Magma Mixing

    Institute of Scientific and Technical Information of China (English)

    Wei Chen; Weiqi Zhang; Antonio Simonetti; Shaoyong Jiang

    2016-01-01

    Ti-rich garnet is found within calcitic ijolite from the Oka carbonatite complex in Can-ada, which is characterized by 58%–73% andradite component (2.12 wt.%–4.18 wt.% TiO2) and classi-fied as melanite. The garnet displays complex zoning and contains abundant high field strength ele-ments (HFSEs) and rare earth elements (REEs). Three groups (I, II, III) have been identified based on their petrographic nature. Compared to groups II and III, Group I garnet cores contain higher TiO2, MgO, HFSE, and REE and lower SiO2 abundances. The distinct chemical and petrographic signatures of the investigated garnets cannot be attributed to simple closed system crystallization, but they are consistent with the multi-pulse magma mixing. Combined with previously reported U-Pb ages for apa-tite from the calcitic ijolite, at least three stages of magma evolution and subsequent mixing have been involved in the generation of calcitic ijolite at Oka. The early-formed melt that generated Group I gar-net core was later mixed with at least two small-volume, more evolved melts. The intermediate stage melt formed the remaining garnet along with some pyroxene, calcite, nepheline, and apatite at 127±3.6 Ma. The youngest, most evolved melt generated the majority of pyroxene, calcite, nepheline, and apatite within the calcitic ijolite at 115±3.1 Ma.

  5. Stability and Characteristics of the Halogen Bonding Interaction in an Anion-Anion Complex: A Computational Chemistry Study.

    Science.gov (United States)

    Wang, Guimin; Chen, Zhaoqiang; Xu, Zhijian; Wang, Jinan; Yang, Yang; Cai, Tingting; Shi, Jiye; Zhu, Weiliang

    2016-02-04

    Halogen bonding is the noncovalent interaction between the positively charged σ-hole of organohalogens and nucleophiles. In reality, both the organohalogen and nucleophile could be deprotonated to form anions, which may lead to the vanishing of the σ-hole and possible repulsion between the two anions. However, our database survey in this study revealed that there are halogen bonding-like interactions between two anions. Quantum mechanics calculations with small model complexes composed of halobenzoates and propiolate indicated that the anion-anion halogen bonding is unstable in vacuum but attractive in solvents. Impressively, the QM optimized halogen bonding distance between the two anions is shorter than that in a neutral system, indicating a possibly stronger halogen bonding interaction, which is verified by the calculated binding energies. Furthermore, natural bond orbital and quantum theory of atoms in molecule analyses also suggested stronger anion-anion halogen bonding than that of the neutral one. Energy decomposition by symmetry adapted perturbation theory revealed that the strong binding might be attributed to large induction energy. The calculations on 4 protein-ligand complexes from PDB by the QM/MM method demonstrated that the anion-anion halogen bonding could contribute to the ligands' binding affinity up to ∼3 kcal/mol. Therefore, anion-anion halogen bonding is stable and applicable in reality.

  6. Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective.

    Science.gov (United States)

    Abraham, Alyson; Housel, Lisa M; Lininger, Christianna N; Bock, David C; Jou, Jeffrey; Wang, Feng; West, Alan C; Marschilok, Amy C; Takeuchi, Kenneth J; Takeuchi, Esther S

    2016-06-22

    Electric energy storage systems such as batteries can significantly impact society in a variety of ways, including facilitating the widespread deployment of portable electronic devices, enabling the use of renewable energy generation for local off grid situations and providing the basis of highly efficient power grids integrated with energy production, large stationary batteries, and the excess capacity from electric vehicles. A critical challenge for electric energy storage is understanding the basic science associated with the gap between the usable output of energy storage systems and their theoretical energy contents. The goal of overcoming this inefficiency is to achieve more useful work (w) and minimize the generation of waste heat (q). Minimization of inefficiency can be approached at the macro level, where bulk parameters are identified and manipulated, with optimization as an ultimate goal. However, such a strategy may not provide insight toward the complexities of electric energy storage, especially the inherent heterogeneity of ion and electron flux contributing to the local resistances at numerous interfaces found at several scale lengths within a battery. Thus, the ability to predict and ultimately tune these complex systems to specific applications, both current and future, demands not just parametrization at the bulk scale but rather specific experimentation and understanding over multiple length scales within the same battery system, from the molecular scale to the mesoscale. Herein, we provide a case study examining the insights and implications from multiscale investigations of a prospective battery material, Fe3O4.

  7. Investigating the Complex Chemistry of Functional Energy Storage Systems: The Need for an Integrative, Multiscale (Molecular to Mesoscale) Perspective

    Science.gov (United States)

    2016-01-01

    Electric energy storage systems such as batteries can significantly impact society in a variety of ways, including facilitating the widespread deployment of portable electronic devices, enabling the use of renewable energy generation for local off grid situations and providing the basis of highly efficient power grids integrated with energy production, large stationary batteries, and the excess capacity from electric vehicles. A critical challenge for electric energy storage is understanding the basic science associated with the gap between the usable output of energy storage systems and their theoretical energy contents. The goal of overcoming this inefficiency is to achieve more useful work (w) and minimize the generation of waste heat (q). Minimization of inefficiency can be approached at the macro level, where bulk parameters are identified and manipulated, with optimization as an ultimate goal. However, such a strategy may not provide insight toward the complexities of electric energy storage, especially the inherent heterogeneity of ion and electron flux contributing to the local resistances at numerous interfaces found at several scale lengths within a battery. Thus, the ability to predict and ultimately tune these complex systems to specific applications, both current and future, demands not just parametrization at the bulk scale but rather specific experimentation and understanding over multiple length scales within the same battery system, from the molecular scale to the mesoscale. Herein, we provide a case study examining the insights and implications from multiscale investigations of a prospective battery material, Fe3O4. PMID:27413781

  8. Chemistry by nanocatalysis: First example of a solid-supported RAPTA complex for organic reactions in aqueous medium

    KAUST Repository

    García-Garrido, Sergio E.

    2010-11-18

    A ruthenium-arene-PTA (RAPTA) complex has been supported for the first time on an inorganic solid, that is, silica-coated ferrite nanoparticles. The resulting magnetic material proved to be a general, very efficient and easily reusable catalyst for three synthetically useful organic transformations; selective nitrile hydration, redox isomerization of allylic alcohols, and heteroannulation of (Z)-enynols. The use of low metal concentration, environmentally friendly water as a reaction medium, with no use at all of organic solvent during or after the reactions, and microwaves as an alternative energy source renders the synthetic processes reported herein "truly" green and sustainable. RAPTA\\'s delight: A nano-RAPTA complex supported on silica-coated ferrite nanoparticles proved to be a general, very efficient and easily reusable catalyst for three synthetically useful organic transformations; selective nitrile hydration, redox isomerization of allylic alcohols, and heteroannulation of (Z)-enynols. The use of low metal concentrations, water as a reaction medium, and microwaves as an energy source renders these processes green and sustainable. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Thermally Induced Chemistry of Meteoritic Complex Organic Molecules: A New Heat-Diffusion Model for the Atmospheric Entry of Meteorites

    CERN Document Server

    Shingledecker, Christopher N

    2014-01-01

    Research over the past four decades has shown a rich variety of complex organic molecular content in some meteorites. This current study is an attempt to gain a better insight into the thermal conditions experienced by these molecules inside meteorites during atmospheric entry. In particular, we wish to understand possible chemical processes that can occur during entry and that might have had an effect on complex organic or prebiotic species that were delivered in this way to the early Earth. A simulation was written in Fortran to model heating by the shock generated during entry and the subsequent thermal diffusion inside the body of a meteorite. Experimental data was used for the thermal parameters of several types of meteorites, including iron-nickel and several classes of chondrites. A Sutton-Graves model of stagnation-point heating was used to calculate peak surface temperatures and an explicit difference formula was used to generate thermal diffusion profiles for both chondrites and iron-nickel type met...

  10. Hybrid scorpionate/cyclopentadienyl magnesium and zinc complexes: synthesis, coordination chemistry, and ring-opening polymerization studies on cyclic esters.

    Science.gov (United States)

    Garcés, Andrés; Sánchez-Barba, Luis F; Alonso-Moreno, Carlos; Fajardo, Mariano; Fernández-Baeza, Juan; Otero, Antonio; Lara-Sánchez, Agustín; López-Solera, Isabel; Rodríguez, Ana María

    2010-03-15

    The reaction of the hybrid scorpionate/cyclopentadienyl lithium salt [Li(bpzcp)(THF)] [bpzcp = 2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethylcyclopentadienyl] with 1 equiv of RMgCl proceeds cleanly to give very high yields of the corresponding monoalkyl kappa(2)-NN-eta(5)-C(5)H(4) magnesium complexes [Mg(R)(kappa(2)-eta(5)-bpzcp)] (R = Me 1, Et 2, (n)Bu 3, (t)Bu 4, CH(2)SiMe(3) 5, CH(2)Ph 6). Hydrolysis of the hybrid lithium salt [Li(bpzcp)(THF)] with NH(4)Cl/H(2)O in ether cleanly affords the two previously described regioisomers: (bpzcpH) 1-[2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethyl]-1,3-cyclopentadiene (a) and 2-[2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethyl]-1,3-cyclopentadiene (b). Subsequent reaction of the bpzcpH hybrid ligand with ZnR(2) quantitatively yields the monoalkyl kappa(2)-NN-eta(1)(pi)-C(5)H(4) zinc complexes [Zn(R){kappa(2)-eta(1)(pi)-bpzcp}] (R = Me 7, Et 8, (t)Bu 9, CH(2)SiMe(3) 10). Additionally, magnesium alkyls 1, 2, 4, and 5 can act as excellent cyclopentadienyl and alkyl transfers to the zinc metal center and yield zinc alkyls 7-10 in good yields. The single-crystal X-ray structures of the derivatives 4, 5, 7, and 10 confirm a 4-coordinative structure with the metal center in a distorted tetrahedral geometry. Interestingly, whereas alkyl magnesium derivatives 4 and 5 present a eta(5) coordination mode for the cyclopentadienyl fragment, zinc derivatives 7 and 10 feature a peripheral eta(1)(pi) arrangement in the solid state. Furthermore, the reaction of the hybrid lithium salt [Li(bpzcp)(THF)] with 1 equiv of ZnCl(2) in tetrahydrofuran (THF) affords very high yields of the chloride complex [ZnCl{kappa(2)-eta(1)(pi)-bpzcp}] (11). Compound 11 was used as a convenient starting material for the synthesis of the aromatic amide zinc compound [Zn(NH-4-MeC(6)H(4)){kappa(2)-eta(1)(pi)-bpzcp}] (12), by reaction with the corresponding aromatic primary amide lithium salt. Alternatively, aliphatic amide and alkoxide derivatives were

  11. [Physico-chemistry of dinitrosyl iron complexes with thiol-containing ligands underlying their beneficial treatment of endometriosis].

    Science.gov (United States)

    Vanin, A F; Adamian, L V; Burgova, E N; Tkachev, N A

    2014-01-01

    Exogenous dinitrosyl iron complexes (DNIC) with thiol-containing ligands as NO and NO+ donors are capable of exerting both regulatory and cytotoxic effects on diverse biological processes similarly to those characteristic of endogenous nitric oxide. Regulatory activity of DNIC (vasodilation, hypotension, trombosis suppression, red blood cell elasticity increasing, skin wound healing acceleration, penile erection inducing, etc) is determined by their capacity of NO and NO+ transfer to biological targets of the latter (hemo- and thiol-containing proteins, respectively) due to higher affinity of the proteins for NO and NO+ than that of DNIC. Cytotoxic activity of DNIC is endowed with rapid DNIC decomposition under action of iron-chelating compounds resulting in appearance of NO and NO+ in cells and tissues in high amount. The latter mechanism is suggested to cause the blocking effect of DNIC as cytotoxic effectors on the development of benign endometrial tumors in rats with experimental endometriosis. It is also proposed that. a similar mechanism can operate causing at least a delay of malignant tumor proliferation under action of DNIC.

  12. Mineral chemistry of isotropic gabbros from the Manamedu Ophiolite Complex, Cauvery Suture Zone, southern India: Evidence for neoproterozoic suprasubduction zone tectonics

    Science.gov (United States)

    Yellappa, T.; Tsunogae, T.; Chetty, T. R. K.; Santosh, M.

    2016-11-01

    The dismembered units of the Neoproterozoic Manamedu Ophiolite Complex (MOC) in the Cauvery Suture Zone, southern India comprises a well preserved ophiolitic sequence of ultramafic cumulates of altered dunites, pyroxenites, mafic cumulates of gabbros, gabbro-norites and anorthosites in association with plagiogranites, isotropic gabbros, metadolerites, metabasalts/amphibolites and thin layers of ferruginous chert bands. The isotropic gabbros occur as intrusions in association with gabbroic anorthosites, plagiogranite and metabasalts/amphibolites. The gabbros are medium to fine grained with euhedral to subhedral orthopyroxenes, clinopyroxenes and subhedral plagioclase, together with rare amphiboles. Mineral chemistry of isotropic gabbros reveal that the clinopyroxenes are diopsidic to augitic in composition within the compositional ranges of En(42-59), Fs(5-12), Wo(31-50). They are Ca-rich and Na poor (Na2O < 0.77 wt%) characterized by high-Mg (Mg# 79-86) and low-Ti (TiO2 < 0.35 wt%) contents. The tectonic discrimination plots of clinopyroxene data indicate island arc signature of the source magma. Our study further confirms the suprasubduction zone origin of the Manamedu ophiolitic suite, associated with the subduction-collision history of the Neoproterozoic Mozambique ocean during the assembly of Gondwana supercontinent.

  13. The coordination chemistry of boron porphyrin complexes B2OX2 (TYPP) (X = OH, F; Y = Cl, CH3) and their chemical reactivities

    Indian Academy of Sciences (India)

    G I Cárdenas-Jirón; F Espinoza-Leyton; T L Sordo

    2005-09-01

    The structure and coordination chemistry of boron porphyrin complexes B2OX2 (TYPP) (X = OH, F; Y = Cl, CH3) in connection with its chemical reactivity are analyzed at ab initio density functional theory B3LYP/6-31G∗ and restricted Hartree-Fock RHF/6-31G∗ levels of theory. Global reactivity and local selectivity descriptors are used as adequate tools to analyze the isomerism effect ( or isomer) and the substitution effect (X: in axial ligand; or Y: in porphyrin ligand). In all the cases, we find that the conformation is the most stable one, in agreement with X-ray results, and that a principle of maximum hardness in the isomerism analysis is fullfilled. In the substitution analysis, we find that the three global reactivity indexes (, , ) and the two local reactivity indexes (, electrostatic potential) used in this paper predict the same trend when an electron-withdrawing substituent is replaced by an electron donor. Finally, we show that substitution in the porphyrin ligand is slightly more significant than that in the axial ligand.

  14. Structural and Magnetic Diversity in Alkali-Metal Manganate Chemistry: Evaluating Donor and Alkali-Metal Effects in Co-complexation Processes.

    Science.gov (United States)

    Uzelac, Marina; Borilovic, Ivana; Amores, Marco; Cadenbach, Thomas; Kennedy, Alan R; Aromí, Guillem; Hevia, Eva

    2016-03-24

    By exploring co-complexation reactions between the manganese alkyl Mn(CH2SiMe3)2 and the heavier alkali-metal alkyls M(CH2SiMe3) (M=Na, K) in a benzene/hexane solvent mixture and in some cases adding Lewis donors (bidentate TMEDA, 1,4-dioxane, and 1,4-diazabicyclo[2,2,2] octane (DABCO)) has produced a new family of alkali-metal tris(alkyl) manganates. The influences that the alkali metal and the donor solvent impose on the structures and magnetic properties of these ates have been assessed by a combination of X-ray, SQUID magnetization measurements, and EPR spectroscopy. These studies uncover a diverse structural chemistry ranging from discrete monomers [(TMEDA)2 MMn(CH2SiMe3)3] (M=Na, 3; M=K, 4) to dimers [{KMn(CH2SiMe3)3 ⋅C6 H6}2] (2) and [{NaMn(CH2SiMe3)3}2 (dioxane)7] (5); and to more complex supramolecular networks [{NaMn(CH2SiMe3)3}∞] (1) and [{Na2Mn2 (CH2SiMe3)6 (DABCO)2}∞] (7)). Interestingly, the identity of the alkali metal exerts a significant effect in the reactions of 1 and 2 with 1,4-dioxane, as 1 produces coordination adduct 5, while 2 forms heteroleptic [{(dioxane)6K2Mn2 (CH2SiMe3)4(O(CH2)2OCH=CH2)2}∞] (6) containing two alkoxide-vinyl anions resulting from α-metalation and ring opening of dioxane. Compounds 6 and 7, containing two spin carriers, exhibit antiferromagnetic coupling of their S=5/2 moments with varying intensity depending on the nature of the exchange pathways.

  15. Data Pooling in a Chemical Kinetics Experiment: The Aquation of a Series of Cobalt(III) Complexes--A Discovery Chemistry Experiment

    Science.gov (United States)

    Herrick, Richard S.; Mills, Kenneth V.; Nestor, Lisa P.

    2008-01-01

    An experiment in chemical kinetics as part of our Discovery Chemistry curriculum is described. Discovery Chemistry is a pedagogical philosophy that makes the laboratory the key center of learning for students in their first two years of undergraduate instruction. Questions are posed in the pre-laboratory discussion and assessed using pooled…

  16. Computational chemistry

    OpenAIRE

    2000-01-01

    Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlighted the importance of these advances in computational chemistry. With massively parallel computers ...

  17. Organic chemistry

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2003-08-15

    This book with sixteen chapter explains organic chemistry on linkage isomerism such as alkane, cycloalkane, alkene, aromatic compounds, stereo selective isomerization, aromatic compounds, stereo selective isomerization, organic compounds, stereo selective isomerization, organic halogen compound, alcohol, ether, aldehyde and ketone, carboxylic acid, dicarboxylic acid, fat and detergent, amino, carbohydrate, amino acid and protein, nucleotide and nucleic acid and spectroscopy, a polymer and medical chemistry. Each chapter has introduction structure and characteristic and using of organic chemistry.

  18. Bioinorganic Chemistry

    OpenAIRE

    Bertini, Ivano; Gray, Harry B.; Lippard, Stephen J.; Valentine, Joan Selverstone

    1994-01-01

    This book covers material that could be included in a one-quarter or one-semester course in bioinorganic chemistry for graduate students and advanced undergraduate students in chemistry or biochemistry. We believe that such a course should provide students with the background required to follow the research literature in the field. The topics were chosen to represent those areas of bioinorganic chemistry that are mature enough for textbook presentation. Although each chapter presents material...

  19. Complexity

    CERN Document Server

    Gershenson, Carlos

    2011-01-01

    The term complexity derives etymologically from the Latin plexus, which means interwoven. Intuitively, this implies that something complex is composed by elements that are difficult to separate. This difficulty arises from the relevant interactions that take place between components. This lack of separability is at odds with the classical scientific method - which has been used since the times of Galileo, Newton, Descartes, and Laplace - and has also influenced philosophy and engineering. In recent decades, the scientific study of complexity and complex systems has proposed a paradigm shift in science and philosophy, proposing novel methods that take into account relevant interactions.

  20. Chemistry Technology

    Data.gov (United States)

    Federal Laboratory Consortium — Chemistry technology experts at NCATS engage in a variety of innovative translational research activities, including:Design of bioactive small molecules.Development...

  1. Crocodile Chemistry. [CD-ROM].

    Science.gov (United States)

    1999

    This high school chemistry resource is an on-screen chemistry lab. In the program, students can experiment with a huge range of chemicals, choosing the form, quantity and concentrations. Dangerous or difficult experiments can be investigated safely and easily. A vast range of equipment can be set up, and complex simulations can be put together and…

  2. Zirconium and hafnium complexes containing N-alkyl substituted amine biphenolate ligands: coordination chemistry and living ring-opening polymerization catalysis.

    Science.gov (United States)

    Liang, Lan-Chang; Lin, Sheng-Ta; Chien, Chia-Cheng; Chen, Ming-Tsz

    2013-07-01

    The coordination chemistry of zirconium and hafnium complexes containing the tridentate amine biphenolate ligands [RN(CH2-2-O-3,5-C6H2(tBu)2)2](2-) ([R-ONO](2-); R = tBu (1a), iPr (1b), nPr (1c)) featuring distinct N-alkyl substituents is described. Alcoholysis of Zr(OiPr)4(HOiPr) or Hf(OiPr)4(HOiPr) with H2[1a] in diethyl ether solutions at -35 °C generates the corresponding five-coordinate [1a]M(OiPr)2 (M = Zr (2a), Hf (3a)) in high isolated yield. Similar reactions employing H2[1b] produce six-coordinate [1b]M(OiPr)2(HOiPr) (M = Zr (2b·HOiPr), Hf (3b·HOiPr)) as an isopropanol adduct. Repetitive trituration of 2b·HOiPr and 3b·HOiPr with diethyl ether gives five-coordinate 2b and 3b, respectively. Treatment of M(OiPr)4(HOiPr) with H2[1c] under similar conditions affords six-coordinate [1c]M(OiPr)2(HOiPr) (M = Zr (2c·HOiPr), Hf (3c·HOiPr)), subsequent recrystallization of which from acetonitrile-diethyl ether solutions leads to acetonitrile adducts 2c·MeCN and 3c·MeCN. Reactivity studies of these zirconium and hafnium complexes revealed that they are all active catalysts for ring-opening polymerization of ε-caprolactone. Among them, the N-isopropyl derived complexes are most reactive. Polymerizations catalyzed by 2b, 3b and 3c·MeCN were proved to be living. The X-ray structures of 2a·HOiPr, 2a·MeCN, 2c·HOiPr, 2c·MeCN, and 3c·MeCN are presented.

  3. Reaction chemistry of cerium

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1997-01-01

    It is truly ironic that a synthetic organic chemist likely has far greater knowledge of the reaction chemistry of cerium(IV) than an inorganic colleague. Cerium(IV) reagents have long since been employed as oxidants in effecting a wide variety of organic transformations. Conversely, prior to the late 1980s, the number of well characterized cerium(IV) complexes did not extend past a handful of known species. Though in many other areas, interest in the molecular chemistry of the 4f-elements has undergone an explosive growth over the last twenty years, the chemistry of cerium(IV) has for the most part been overlooked. This report describes reactions of cerium complexes and structure.

  4. A bridge between chemistry and biology.

    Science.gov (United States)

    Kikuchi, Kazuya; Kakeya, Hideaki

    2006-08-01

    Chemical biology is an interdisciplinary field that is undergoing rapid expansion around the globe. Recently, the Japanese Society for Chemical Biology sponsored its inaugural scientific meeting to discuss research at the interface of chemistry and biology.

  5. Why Society is a Complex Matter Meeting Twenty-first Century Challenges with a New Kind of Science

    CERN Document Server

    Ball, Philip

    2012-01-01

    Society is complicated. But this book argues that this does not place it beyond the reach of a science that can help to explain and perhaps even to predict social behaviour. As a system made up of many interacting agents – people, groups, institutions and governments, as well as physical and technological structures such as roads and computer networks – society can be regarded as a complex system. In recent years, scientists have made great progress in understanding how such complex systems operate, ranging from animal populations to earthquakes and weather. These systems show behaviours that cannot be predicted or intuited by focusing on the individual components, but which emerge spontaneously as a consequence of their interactions: they are said to be ‘self-organized’. Attempts to direct or manage such emergent properties generally reveal that ‘top-down’ approaches, which try to dictate a particular outcome, are ineffectual, and that what is needed instead is a ‘bottom-up’ approach that aim...

  6. The importance of making ends meet: mutations in genes and altered expression of proteins of the MRN complex and cancer.

    Science.gov (United States)

    Dzikiewicz-Krawczyk, Agnieszka

    2008-01-01

    The MRN protein complex, consisting of MRE1, RAD50 and NBS1, plays a crucial role in sensing DNA double-strand breaks (DSBs), and it is involved in cell cycle control. This makes the MRN complex an important guard of genome stability. Hypomorphic mutations in NBS1 result in the Nijmegen breakage syndrome (NBS), which is characterized by, among other things, an increased predisposition to malignancies, especially leukemia/lymphoma. Relatives of NBS patients carrying heterozygous mutations are also more prone to cancer development. This review summarizes several studies searching for associations between heterozygous mutations in NBS1, MRE11, and RAD50 and cancer and examining the levels of expression of proteins coded by these genes in tumor tissues. The results indicate that both decreased and increased expression of NBS1 may contribute to tumorigenesis, whereas overexpressed RAD50 has an anti-tumoric effect. MRE11 and RAD50 are also affected in tumors with microsatellite instability. However, the outcomes of association studies, which concerned primarily lymphomas/leukemias and breast cancer, were inconclusive. Heterozygous NBS1 mutations and molecular variants 657del5, I171V, R215W and E185Q were most commonly analyzed. Among these, an association with cancer was found most frequently for 657del5 (in leukemia/lymphoma and breast cancer) and I171V (in leukemia, breast, head and neck and colorectal cancers); however, other studies gave contradictory results. For other NBS1 as well as MRE11 and RAD50 variants, too little data were available to assess their role in cancer risk. Overall, the results suggest that heterozygous MRN complex mutations and molecular variants may contribute only to a limited fraction of tumors. This may be caused by several factors: various frequencies of the variants in specific populations, different criteria used for selection of control groups, possible effects of environmental factors, and potential interactions with variants of other

  7. Chemistry in microelectronics

    CERN Document Server

    Le Tiec, Yannick

    2013-01-01

    Microelectronics is a complex world where many sciences need to collaborate to create nano-objects: we need expertise in electronics, microelectronics, physics, optics and mechanics also crossing into chemistry, electrochemistry, as well as biology, biochemistry and medicine. Chemistry is involved in many fields from materials, chemicals, gases, liquids or salts, the basics of reactions and equilibrium, to the optimized cleaning of surfaces and selective etching of specific layers. In addition, over recent decades, the size of the transistors has been drastically reduced while the functionalit

  8. The chemistry of silicon

    CERN Document Server

    Rochow, E G; Emeléus, H J; Nyholm, Ronald

    1975-01-01

    Pergamon Texts in Organic Chemistry, Volume 9: The Chemistry of Silicon presents information essential in understanding the chemical properties of silicon. The book first covers the fundamental aspects of silicon, such as its nuclear, physical, and chemical properties. The text also details the history of silicon, its occurrence and distribution, and applications. Next, the selection enumerates the compounds and complexes of silicon, along with organosilicon compounds. The text will be of great interest to chemists and chemical engineers. Other researchers working on research study involving s

  9. Quantum chemistry

    CERN Document Server

    Lowe, John P

    1993-01-01

    Praised for its appealing writing style and clear pedagogy, Lowe's Quantum Chemistry is now available in its Second Edition as a text for senior undergraduate- and graduate-level chemistry students. The book assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry, thus enabling students to comprehend much of the current chemical literature in which quantum chemical methods or concepts are used as tools. The book begins with a six-chapter introduction of standard one-dimensional systems, the hydrogen atom,

  10. Meeting the needs of children with medical complexity using a telehealth advanced practice registered nurse care coordination model.

    Science.gov (United States)

    Cady, Rhonda G; Erickson, Mary; Lunos, Scott; Finkelstein, Stanley M; Looman, Wendy; Celebreeze, Margaret; Garwick, Ann

    2015-07-01

    Effective care coordination is a key quality and safety strategy for populations with chronic conditions, including children with medical complexity (CMC). However, gaps remain in parent report of the need for care coordination help and receipt of care coordination help. New models must close this gap while maintaining family-centered focus. A three-armed randomized controlled trial conducted in an established medical home utilized an advanced practice registered nurse intervention based on Presler's model of clinic-based care coordination. The model supported families of CMC across settings using telephone only or telephone and video telehealth care coordination. Effectiveness was evaluated from many perspectives and this paper reports on a subset of outcomes that includes family-centered care (FCC), need for care coordination help and adequacy of care coordination help received. FCC at baseline and end of study showed no significant difference between groups. Median FCC scores of 18.0-20.0 across all groups indicated high FCC within the medical home. No significant differences were found in the need for care coordination help within or between groups and over time. No significant difference was found in the adequacy of help received between groups at baseline. However, this indicator increased significantly over time for both intervention groups. These findings suggest that in an established medical home with high levels of FCC, families of CMC have unmet needs for care coordination help that are addressed by the APRN telehealth care coordination model.

  11. Carbohydrates in Supramolecular Chemistry.

    Science.gov (United States)

    Delbianco, Martina; Bharate, Priya; Varela-Aramburu, Silvia; Seeberger, Peter H

    2016-02-24

    Carbohydrates are involved in a variety of biological processes. The ability of sugars to form a large number of hydrogen bonds has made them important components for supramolecular chemistry. We discuss recent advances in the use of carbohydrates in supramolecular chemistry and reveal that carbohydrates are useful building blocks for the stabilization of complex architectures. Systems are presented according to the scaffold that supports the glyco-conjugate: organic macrocycles, dendrimers, nanomaterials, and polymers are considered. Glyco-conjugates can form host-guest complexes, and can self-assemble by using carbohydrate-carbohydrate interactions and other weak interactions such as π-π interactions. Finally, complex supramolecular architectures based on carbohydrate-protein interactions are discussed.

  12. Introductory Chemistry

    OpenAIRE

    Baron, Mark; Gonzalez-Rodriguez, Jose; Stevens, Gary; Gray, Nathan; Atherton, Thomas; Winn, Joss

    2010-01-01

    Teaching and Learning resources for the 1st Year Introductory Chemistry course (Forensic Science). 30 credits. These are Open Educational Resources (OER), made available for re-use under a Creative Commons license.

  13. Nuclear Chemistry.

    Science.gov (United States)

    Chemical and Engineering News, 1979

    1979-01-01

    Provides a brief review of the latest developments in nuclear chemistry. Nuclear research today is directed toward increased activity in radiopharmaceuticals and formation of new isotopes by high-energy, heavy-ion collisions. (Author/BB)

  14. Materials Chemistry

    CERN Document Server

    Fahlman, Bradley D

    2011-01-01

    The 2nd edition of Materials Chemistry builds on the strengths that were recognized by a 2008 Textbook Excellence Award from the Text and Academic Authors Association (TAA). Materials Chemistry addresses inorganic-, organic-, and nano-based materials from a structure vs. property treatment, providing a suitable breadth and depth coverage of the rapidly evolving materials field. The 2nd edition continues to offer innovative coverage and practical perspective throughout. After briefly defining materials chemistry and its history, seven chapters discuss solid-state chemistry, metals, semiconducting materials, organic "soft" materials, nanomaterials, and materials characterization. All chapters have been thoroughly updated and expanded with, for example, new sections on ‘soft lithographic’ patterning, ‘click chemistry’ polymerization, nanotoxicity, graphene, as well as many biomaterials applications. The polymer and ‘soft’ materials chapter represents the largest expansion for the 2nd edition. Each ch...

  15. 42 CFR 493.1210 - Condition: Routine chemistry.

    Science.gov (United States)

    2010-10-01

    ... 42 Public Health 5 2010-10-01 2010-10-01 false Condition: Routine chemistry. 493.1210 Section 493....1210 Condition: Routine chemistry. If the laboratory provides services in the subspecialty of Routine chemistry, the laboratory must meet the requirements specified in §§ 493.1230 through 493.1256, §...

  16. A Profile of Pre-College Chemistry Teaching in Beirut

    Science.gov (United States)

    Ayoubi, Zalpha; BouJaoude, Saouma

    2006-01-01

    The purpose of this study was to answer the following questions: 1) How well prepared are chemistry teachers in terms of content and pedagogy, 2) What are chemistry teachers trying to accomplish in their teaching and what activities do they use to meet their objectives and 3) What are the barriers to effective chemistry teaching identified by…

  17. Green Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Collison, Melanie

    2011-05-15

    Green chemistry is the science of chemistry used in a way that will not use or create hazardous substances. Dr. Rui Resendes is working in this field at GreenCentre Canada, an offshoot of PARTEQ Innovations in Kingston, Ontario. GreenCentre's preliminary findings suggest their licensed product {sup S}witchable Solutions{sup ,} featuring 3 classes of solvents and a surfactant, may be useful in bitumen oil sands extraction.

  18. Cluster Chemistry

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Cansisting of eight scientists from the State Key Laboratory of Physical Chemistry of Solid Surfaces and Xiamen University, this creative research group is devoted to the research of cluster chemistry and creation of nanomaterials.After three-year hard work, the group scored a series of encouraging progresses in synthesis of clusters with special structures, including novel fullerenes, fullerene-like metal cluster compounds as well as other related nanomaterials, and their properties study.

  19. GRI methane chemistry program review meeting

    Energy Technology Data Exchange (ETDEWEB)

    Dignon, J.; Grant, K.; Grossman, A.; Wuebles, D.; Brasseur, G.; Madronich, S.; Huang, T.; Chang, J.; Lott, B.

    1997-02-01

    Methane is an important greenhouse gas which affects the atmosphere directly by the absorption and re-emission of infrared radiation as well as indirectly, through chemical interactions. Emissions of several important greenhouse gases (GHGS) including methane are increasing, mainly due to human activity. Higher concentrations of these gases in the atmosphere are projected to cause a decrease in the amount of infrared radiation escaping to space, and a subsequent warming of global climate. It is therefore vital to understand not only the causes of increased production of methane and other GHGS, but the effect of higher GHG concentrations on climate, and the possibilities for reductions of these emissions. In GRI-UIUC methane project, the role of methane in climate change and greenhouse gas abatement strategies is being studied using several distinct approaches. First, a detailed treatment of the mechanisms controlling each important methane source and sink, and hence the atmospheric concentration of methane, is being developed for use with the UIUC Integrated Science Assessment Model. The focus of this study is to resolve the factors which determine methane emissions and removal, including human population, land use, energy demand, global temperature, and regional concentrations of the hydroxyl radical, carbon monoxide, nitrous oxides, non-methane hydrocarbons, water vapor, tropospheric and stratospheric ozone.

  20. Industrial chemistry and chemoecology are linked together to realize a modern and sustainable chemistry

    Directory of Open Access Journals (Sweden)

    Saling Peter

    2007-03-01

    Full Text Available Abstract Meeting society's needs without damaging the environment requires new ways of thinking. The link of industrial chemistry and chemoecology will be one of the key factors of sustainable development within the chemicals industry.

  1. Teaching Chemistry in the New Century: Inorganic Chemistry

    Science.gov (United States)

    Dorhout, Peter K.

    2001-09-01

    At the San Diego ACS meeting, members of the academic community came together to share their visions for teaching inorganic chemistry. They discussed new laboratory experiences, virtual textbooks, integration of computers in the laboratory, undergraduate research experiences, and new ways of classifying reactions to enable students to recognize and categorize reaction types. It was clear from the presentations that, while the toolbox of the inorganic chemist is not now as sophisticated as the organic chemist's, that toolbox must evolve (and is evolving) if we are to understand just a fraction of the unique chemistry that is inorganic.

  2. Polymer Chemistry

    Science.gov (United States)

    Williams, Martha; Roberson, Luke; Caraccio, Anne

    2010-01-01

    This viewgraph presentation describes new technologies in polymer and material chemistry that benefits NASA programs and missions. The topics include: 1) What are Polymers?; 2) History of Polymer Chemistry; 3) Composites/Materials Development at KSC; 4) Why Wiring; 5) Next Generation Wiring Materials; 6) Wire System Materials and Integration; 7) Self-Healing Wire Repair; 8) Smart Wiring Summary; 9) Fire and Polymers; 10) Aerogel Technology; 11) Aerogel Composites; 12) Aerogels for Oil Remediation; 13) KSC's Solution; 14) Chemochromic Hydrogen Sensors; 15) STS-130 and 131 Operations; 16) HyperPigment; 17) Antimicrobial Materials; 18) Conductive Inks Formulations for Multiple Applications; and 19) Testing and Processing Equipment.

  3. Brittle-ductile deformation effects on zircon crystal-chemistry and U-Pb ages: an example from the Finero Mafic Complex (Ivrea-Verbano Zone, western Alps)

    Science.gov (United States)

    Langone, Antonio; José Alberto, Padrón-Navarta; Zanetti, Alberto; Mazzucchelli, Maurizio; Tiepolo, Massimo; Giovanardi, Tommaso; Bonazzi, Mattia

    2016-04-01

    A detailed structural, geochemical and geochronological survey was performed on zircon grains from a leucocratic dioritic dyke discordantly intruded within meta-diorites/gabbros forming the External Gabbro unit of the Finero Mafic Complex. This latter is nowadays exposed as part of a near complete crustal section spanning from mantle rocks to upper crustal metasediments (Val Cannobina, Ivrea-Verbano Zone, Italy). The leucocratic dyke consists mainly of plagioclase (An18-24Ab79-82Or0.3-0.7) with subordinate amounts of biotite, spinel, zircon and corundum. Both the leucocratic dyke and the surrounding meta-diorites show evidence of ductile deformation occurred under amphibolite-facies conditions. Zircon grains (up to 2 mm in length) occur mainly as euhedral grains surrounded by fine grained plagioclase-dominated matrix and pressure shadows, typically filled by oxides. Fractures and cracks within zircon are common and can be associated with grain displacement or they can be filled by secondary minerals (oxides and chlorite). Cathodoluminescence (CL) images show that zircon grains have internal features typical of magmatic growth, but with local disturbances. However EBSD maps on two selected zircon grains revealed a profuse mosaic texture resulting in an internal misorientation of ca. 10o. The majority of the domains of the mosaic texture are related to parting and fractures, but some domains show no clear relation with brittle features. Rotation angles related to the mosaic texture are not crystallographically controlled. In addition, one of the analysed zircons shows clear evidence of plastic deformation at one of its corners due to indentation. Plastic deformation results in gradual misorientations of up to 12o, which are crystallographically controlled. Trace elements and U-Pb analyses were carried out by LA-ICP-MS directly on petrographic thin sections and designed to cover the entire exposed surface of selected grains. Such investigations revealed a strong

  4. Introduction to Coordination Chemistry

    CERN Document Server

    Lawrance, Geoffrey Alan

    2010-01-01

    Introduction to Coordination Chemistry examines and explains how metals and molecules that bind as ligands interact, and the consequences of this assembly process. This book describes the chemical and physical properties and behavior of the complex assemblies that form, and applications that may arise as a result of these properties. Coordination complexes are an important but often hidden part of our world?even part of us?and what they do is probed in this book. This book distills the essence of this topic for undergraduate students and for research scientists.

  5. Quantum chemistry and relativity: exploring the physical and chemical properties of the complexes of heavy elements; Chimie quantique et relativite. Exploration des proprietes physiques et chimiques des complexes d'atomes lourds

    Energy Technology Data Exchange (ETDEWEB)

    Vallet, V. [Munich Univ., Institute for Theoretical Chemistry, Technical (Germany)

    2003-01-01

    Molecular and nano-molecular systems containing rare earth and actinides elements have extraordinary chemical and physical properties. Computer simulations using quantum chemistry methods can play an important role in many investigative procedures and provide help in understanding the microscopic nature of the interactions governing these macroscopic properties. The recent theoretical efforts have been devoted to the development of accurate and efficient methods that take into account all important interactions influencing the electronic structures, such as electron correlation and relativity. In particular, we illustrate the importance of relativity on chemical and spectroscopic properties. We will then focus on the modelling aspects of solution chemistry. (author)

  6. Complex systems and emergence: How theory meets reality%复杂系统和涌现:理论如何与现实结合

    Institute of Scientific and Technical Information of China (English)

    高剑波

    2013-01-01

    复杂系统所表现出的涌现行为吸引了人类极长时间的关注.然而只是在近几十年来,大量的工作才对这些行为进行了定量的研究,并发展出许多重要的理论和方法,比如混沌理论,随机分形理论以及多尺度分析.本文旨在对这个广阔研究领域内最好的研究和实践进行介绍,并着重强调了理论如何与实际问题相结合.作为说明的例子,对网络安全、经济危机、河流动力学以及世界范围内的政治冲突进行了简要讨论.也列举了未来几个重要研究方向.%Emergent behaviors of complex systems have fascinated mankind for aeons.It is only in recent decades that extensive efforts have been made to quantitatively study them,resulting in important theories and tools such as chaos theory,random fractal theory,and multiscale analyses.This article aims to convey the best practices in this vast field,emphasizing theory meets reality.As illustrative examples,cyber-security,financial crises,river flow dynamics,and world-wide political conflicts will be briefly discussed.Important future research directions will also be outlined.

  7. Managing Meetings

    Science.gov (United States)

    Hay, Susan

    2010-01-01

    Meetings are a means of giving people a chance to contribute. Meetings are also the nursery where the people's skills of listening, speaking, and building good working relationships are honed. They are where people practice being courteously challenging and confident, and they are where people are fascinated and fascinating. Meetings are where…

  8. Computational chemistry

    Science.gov (United States)

    Arnold, J. O.

    1987-01-01

    With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

  9. In-situ Evaluation of Soil Organic Molecules: Functional Group Chemistry Aggregate Structures, Metal & Surface Complexation Using Soft X-Ray

    Energy Technology Data Exchange (ETDEWEB)

    Myneni, Satish, C

    2008-11-30

    Organic molecules are common in all Earth surface environments, and their composition and chemistry play an important role in a variety of biogeochemical reactions, such as mineral weathering, nutrient cycling and the solubility and transport of contaminants. However, most of what we know about the chemistry of these molecules comes from spectroscopy and microscopy studies of organic molecules extracted from different natural systems using either inorganic or organic solvents. Although all these methods gave us clues about the composition of these molecules, their composition and structure change with the extraction and the type of ex-situ analysis, their true behavior is less well understood. The goal of this project is to develop synchrotron instrumentation for studying natural organics, and to apply these recently developed synchrotron X-ray spectroscopy and microscopy techniques for understanding the: (1) functional group composition of naturally occurring organic molecules; (2) macromolecular structures of organic molecules; and (3) the nature of interactions of organic molecules with mineral surfaces in different environmental conditions.

  10. Mathematical methods for physical and analytical chemistry

    CERN Document Server

    Goodson, David Z

    2011-01-01

    Mathematical Methods for Physical and Analytical Chemistry presents mathematical and statistical methods to students of chemistry at the intermediate, post-calculus level. The content includes a review of general calculus; a review of numerical techniques often omitted from calculus courses, such as cubic splines and Newton's method; a detailed treatment of statistical methods for experimental data analysis; complex numbers; extrapolation; linear algebra; and differential equations. With numerous example problems and helpful anecdotes, this text gives chemistry students the mathematical

  11. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  12. Structure and intermolecular vibrations of 7-azaindole-water 2:1 complex in a supersonic jet expansion: Laser-induced fluorescence spectroscopy and quantum chemistry calculation

    Indian Academy of Sciences (India)

    Montu K Hazra; Moitrayee Mukherjee; V Ramanathan; Tapas Chakraborty

    2012-01-01

    Laser-induced fluorescence spectra of a 2:1 complex between 7-azaindole and water, known as `non-reactive dimer’ of the molecule, have been measured in a supersonic jet expansion. The dispersed fluorescence spectrum of the electronic origin band of the complex shows a very large number of low-frequency vibrational features corresponding to different intermolecular modes of the complex in the ground electronic state. Geometries of several possible isomeric structures of the complex and their vibrational frequencies at harmonic approximation were calculated by electronic structure theory method at MP2/6-31G∗∗ level. An excellent agreement is observed between the measured and calculated intermolecular vibrational mode frequencies for the energetically most favoured structure of the complex, where the water molecule is inserted within one of the two N$\\cdots$H-N hydrogen bonds of the 7AI dimer.

  13. Oligocyclopentadienyl transition metal complexes

    Energy Technology Data Exchange (ETDEWEB)

    de Azevedo, Cristina G.; Vollhardt, K. Peter C.

    2002-01-18

    Synthesis, characterization, and reactivity studies of oligocyclopentadienyl transition metal complexes, namely those of fulvalene, tercyclopentadienyl, quatercyclopentadienyl, and pentacyclopentadienyl(cyclopentadienyl) are the subject of this account. Thermal-, photo-, and redox chemistries of homo- and heteropolynuclear complexes are described.

  14. Surface chemistry

    CERN Document Server

    Desai, KR

    2008-01-01

    The surface Chemistry of a material as a whole is crucially dependent upon the Nature and type of surfaces exposed on crystallites. It is therefore vitally important to independently Study different, well - defined surfaces through surface analytical techniques. In addition to composition and structure of surface, the subject also provides information on dynamic light scattering, micro emulsions, colloid Stability control and nanostructures. The present book endeavour to bring before the reader that the understanding and exploitation of Solid state phenomena depended largely on the ability to

  15. A zeolite-supported molecular ruthenium complex with eta6-C6H6 ligands: chemistry elucidated by using spectroscopy and density functional theory.

    Science.gov (United States)

    Ogino, Isao; Chen, Mingyang; Dyer, Jason; Kletnieks, Philip W; Haw, James F; Dixon, David A; Gates, Bruce C

    2010-07-05

    An essentially molecular ruthenium-benzene complex anchored at the aluminum sites of dealuminated zeolite Y was formed by treating a zeolite-supported mononuclear ruthenium complex, [Ru(acac)(eta(2)-C(2)H(4))(2)](+) (acac=acetylacetonate, C(5)H(7)O(2)(-)), with (13)C(6)H(6) at 413 K. IR, (13)C NMR, and extended X-ray absorption fine structure (EXAFS) spectra of the sample reveal the replacement of two ethene ligands and one acac ligand in the original complex with one (13)C(6)H(6) ligand and the formation of adsorbed protonated acac (Hacac). The EXAFS results indicate that the supported [Ru(eta(6)-C(6)H(6))](2+) incorporates an oxygen atom of the support to balance the charge, being bonded to the zeolite through three Ru-O bonds. The supported ruthenium-benzene complex is analogous to complexes with polyoxometalate ligands, consistent with the high structural uniformity of the zeolite-supported species, which led to good agreement between the spectra and calculations at the density functional theory level. The calculations show that the interaction of the zeolite with the Hacac formed on treatment of the original complex with (13)C(6)H(6) drives the reaction to form the ruthenium-benzene complex.

  16. Quantitative HPLC-ICP-MS analysis of antimony redox speciation in complex sample matrices: new insights into the Sb-chemistry causing poor chromatographic recoveries

    DEFF Research Database (Denmark)

    Hansen, Claus; Schmidt, Bjørn; Larsen, Erik Huusfeldt;

    2011-01-01

    In solution antimony exists either in the pentavalent or trivalent oxidation state. As Sb(III) is more toxic than Sb(V), it is important to be able to perform a quantitative speciation analysis of Sb’s oxidation state. The most commonly applied chromatographic methods used for this redox speciation...... analysis do, however, often show a low chromatographic Sb recovery when samples of environmental or biological origin are analysed. In this study we explored basal chemistry of antimony and found that formation of macromolecules, presumably oligomeric and polymeric Sb(V) species, is the primary cause...... of low chromatographic recoveries. A combination of HPLC-ICP-MS, AFFF-ICP-MS and spinfiltration was applied for analysis of model compounds and biological samples. Quantitative chromatographic Sb redox speciation analysis was possible by acidic hydrolysis of the antimony polymers prior to analysis...

  17. Atom transfer as a preparative tool in coordination chemistry. Synthesis and characterization of Cr(V) nitrido complexes of bidentate ligands

    DEFF Research Database (Denmark)

    Birk, Torben; Bendix, Jesper

    2003-01-01

    The transfer of a terminal nitrido ligand from MnV(N)(salen) to Cr(III) complexes is explored as a new preparative route to CrV nitrido complexes. Reaction of MnV(N)(salen) with labile CrCl3(THF)3 in acetonitrile solution precipitate [Mn(Cl)(salen)]·(CH3CN) and yields a solution containing a mixt...

  18. Iridium(I) Compounds as Prospective Anticancer Agents: Solution Chemistry, Antiproliferative Profiles and Protein Interactions for a Series of Iridium(I) N-Heterocyclic Carbene Complexes.

    Science.gov (United States)

    Gothe, Yvonne; Marzo, Tiziano; Messori, Luigi; Metzler-Nolte, Nils

    2016-08-22

    A series of structurally related mono- and bis-NHC-iridium(I) (NHC: N-heterocyclic carbene) complexes have been investigated for their suitability as potential anticancer drugs. Their spectral behaviour in aqueous buffers under physiological-like conditions and their cytotoxicity against the cancer cell lines MCF-7 and HT-29 are reported. Notably, almost all complexes exhibit significant cytotoxic effects towards both cancer cell lines. In general, the cationic bis-carbene complexes show higher stability and greater anticancer activity than their neutral mono-carbene analogues with IC50 values in the high nanomolar range. Furthermore, to gain initial mechanistic insight, the interactions of these iridium(I)-NHC complexes with two model proteins, namely lysozyme and cytochrome c, were explored by HR-ESI-MS analyses. The different protein metalation patterns of the complexes can be roughly classified into two distinct groups. Those interactions give us a first idea about the possible mechanism of action of this class of compounds. Overall, our findings show that iridium(I)-NHC complexes represent very interesting candidates for further development as new metal-based anticancer drugs.

  19. Sustainable chemistry metrics.

    Science.gov (United States)

    Calvo-Flores, Francisco García

    2009-01-01

    Green chemistry has developed mathematical parameters to describe the sustainability of chemical reactions and processes, in order to quantify their environmental impact. These parameters are related to mass and energy magnitudes, and enable analyses and numerical diagnoses of chemical reactions. The environmental impact factor (E factor), atom economy, and reaction mass efficiency have been the most influential metrics, and they are interconnected by mathematical equations. The ecodesign concept must also be considered for complex industrial syntheses, as a part of the sustainability of manufacturing processes. The aim of this Concept article is to identify the main parameters for evaluating undesirable environmental consequences.

  20. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  1. Dissociation of diglycolamide complexes of Ln3+ (Ln = La-Lu) and An3+ (An = Pu, Am, Cm): redox chemistry of 4f and 5f elements in the gas phase parallels solution behavior.

    Science.gov (United States)

    Gong, Yu; Tian, Guoxin; Rao, Linfeng; Gibson, John K

    2014-11-17

    Tripositive lanthanide and actinide ions, Ln(3+) (Ln = La-Lu) and An(3+) (An = Pu, Am, Cm), were transferred from solution to gas by electrospray ionization as Ln(L)3(3+) and An(L)3(3+) complexes, where L = tetramethyl-3-oxa-glutaramide (TMOGA). The fragmentation chemistry of the complexes was examined by collision-induced and electron transfer dissociation (CID and ETD). Protonated TMOGA, HL(+), and Ln(L)(L-H)(2+) are the major products upon CID of La(L)3(3+), Ce(L)3(3+), and Pr(L)3(3+), while Ln(L)2(3+) is increasingly pronounced beyond Pr. A C-Oether bond cleavage product appears upon CID of all Ln(L)3(3+); only for Eu(L)3(3+) is the divalent complex, Eu(L)2(2+), dominant. The CID patterns of Pu(L)3(3+), Am(L)3(3+), and Cm(L)3(3+) are similar to those of the Ln(L)3(3+) for the late Ln. A striking exception is the appearance of Pu(IV) products upon CID of Pu(L)3(3+), in accord with the relatively low Pu(IV)/Pu(III) reduction potential in solution. Minor divalent Ln(L)2(2+) and An(L)2(2+) were produced for all Ln and An; with the exception of Eu(L)2(2+) these complexes form adducts with O2, presumably producing superoxides in which the trivalent oxidation state is recovered. ETD of Ln(L)3(3+) and An(L)3(3+) reveals behavior which parallels that of the Ln(3+) and An(3+) ions in solution. A C-Oether bond cleavage product, in which the trivalent oxidation state is preserved, appeared for all complexes; charge reduction products, Ln(L)2(2+) and Ln(L)3(2+), appear only for Sm, Eu, and Yb, which have stable divalent oxidation states. Both CID and ETD reveal chemistry that reflects the condensed-phase redox behavior of the 4f and 5f elements.

  2. Systems chemistry

    NARCIS (Netherlands)

    Ludlow, R. Frederick; Otto, Sijbren

    2008-01-01

    The study of complex mixtures of interacting synthetic molecules has historically not received much attention from chemists, even though research into complexity is well established in the neighbouring fields. However, with the huge recent interest in systems biology and the availability of modern a

  3. Visualizing Chemistry: Investigations for Teachers.

    Science.gov (United States)

    Ealy, Julie B.; Ealy, James L., Jr.

    This book contains 101 investigations for chemistry classrooms. Topics include: (1) Physical Properties; (2) Reactions of Some Elements; (3) Reactions Involving Gases; (4) Energy Changes; (5) Solutions and Solubility; (6) Transition Metals and Complex Ions; (7) Kinetics and Equilibrium; (8) Acids and Bases; (9) Oxidation-Reduction; (10)…

  4. Science Update: Inorganic Chemistry

    Science.gov (United States)

    Rawls, Rebecca

    1978-01-01

    This first in a series of articles describing the state of the art of various branches of chemistry reviews inorganic chemistry, including bioinorganic, photochemistry, organometallic, and solid state chemistries. (SL)

  5. Astronomical chemistry.

    Science.gov (United States)

    Klemperer, William

    2011-01-01

    The discovery of polar polyatomic molecules in higher-density regions of the interstellar medium by means of their rotational emission detected by radioastronomy has changed our conception of the universe from essentially atomic to highly molecular. We discuss models for molecule formation, emphasizing the general lack of thermodynamic equilibrium. Detailed chemical kinetics is needed to understand molecule formation as well as destruction. Ion molecule reactions appear to be an important class for the generally low temperatures of the interstellar medium. The need for the intrinsically high-quality factor of rotational transitions to definitively pin down molecular emitters has been well established by radioastronomy. The observation of abundant molecular ions both positive and, as recently observed, negative provides benchmarks for chemical kinetic schemes. Of considerable importance in guiding our understanding of astronomical chemistry is the fact that the larger molecules (with more than five atoms) are all organic.

  6. Combustion chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Brown, N.J. [Lawrence Berkeley Laboratory, CA (United States)

    1993-12-01

    This research is concerned with the development and use of sensitivity analysis tools to probe the response of dependent variables to model input variables. Sensitivity analysis is important at all levels of combustion modeling. This group`s research continues to be focused on elucidating the interrelationship between features in the underlying potential energy surface (obtained from ab initio quantum chemistry calculations) and their responses in the quantum dynamics, e.g., reactive transition probabilities, cross sections, and thermal rate coefficients. The goals of this research are: (i) to provide feedback information to quantum chemists in their potential surface refinement efforts, and (ii) to gain a better understanding of how various regions in the potential influence the dynamics. These investigations are carried out with the methodology of quantum functional sensitivity analysis (QFSA).

  7. Solution chemistry of a water-soluble eta2-H2 ruthenium complex: evidence for coordinated H2 acting as a hydrogen bond donor.

    Science.gov (United States)

    Szymczak, Nathaniel K; Zakharov, Lev N; Tyler, David R

    2006-12-13

    The ability of an eta2-H2 ligand to participate in intermolecular hydrogen bonding in solution has long been an unresolved issue. Such species are proposed to be key intermediates in numerous important reactions such as the proton-transfer pathway of H2 production by hydrogenase enzymes. We present the synthesis of several new water-soluble ruthenium coordination complexes including an eta2-H2 complex that is surprisingly inert to substitution by water. The existence of dihydrogen hydrogen bonding (DHHB) was experimentally probed by monitoring the chemical shift of H-bonded Ru-(H2) complexes using NMR spectroscopy, by UV-visible spectroscopy, and by monitoring the rotational dynamics of a hydrogen-bonding probe molecule. The results provide strong evidence that coordinated H2 can indeed participate in intermolecular hydrogen bonding to bulk solvent and other H-bond acceptors.

  8. Logic Meeting

    CERN Document Server

    Tugué, Tosiyuki; Slaman, Theodore

    1989-01-01

    These proceedings include the papers presented at the logic meeting held at the Research Institute for Mathematical Sciences, Kyoto University, in the summer of 1987. The meeting mainly covered the current research in various areas of mathematical logic and its applications in Japan. Several lectures were also presented by logicians from other countries, who visited Japan in the summer of 1987.

  9. Environmental chemistry. Seventh edition

    Energy Technology Data Exchange (ETDEWEB)

    Manahan, S.E. [Univ. of Missouri, Columbia, MO (United States)

    1999-11-01

    This book presents a basic understanding of environmental chemistry and its applications. In addition to providing updated materials in this field, the book emphasizes the major concepts essential to the practice of environmental chemistry. Topics of discussion include the following: toxicological chemistry; toxicological chemistry of chemical substances; chemical analysis of water and wastewater; chemical analysis of wastes and solids; air and gas analysis; chemical analysis of biological materials and xenobiotics; fundamentals of chemistry; and fundamentals of organic chemistry.

  10. Organic chemistry on solid surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Zhen; Zaera, Francisco [Department of Chemistry, University of California, Riverside, CA 92521 (United States)

    2006-07-15

    Chemistry on solid surfaces is central to many areas of practical interest such as heterogeneous catalysis, tribology, electrochemistry, and materials processing. With the development of many surface-sensitive analytical techniques in the past decades, great advances have been possible in our understanding of such surface chemistry at the molecular level. Earlier studies with model systems, single crystals in particular, have provided rich information about the adsorption and reaction kinetics of simple inorganic molecules. More recently, the same approach has been expanded to the study of the surface chemistry of relatively complex organic molecules, in large measure in connection with the selective synthesis of fine chemicals and pharmaceuticals. In this report, the chemical reactions of organic molecules and fragments on solid surfaces, mainly on single crystals of metals but also on crystals of metal oxides, carbides, nitrides, phosphides, sulfides and semiconductors as well as on more complex models such as bimetallics, alloys, and supported particles, are reviewed. A scheme borrowed from the organometallic and organic chemistry literature is followed in which key examples of representative reactions are cited first, and general reactivity trends in terms of both the reactants and the nature of the surface are then identified to highlight important mechanistic details. An attempt has been made to emphasize recent advances, but key earlier examples are cited as needed. Finally, correlations between surface and organometallic and organic chemistry, the relevance of surface reactions to applied catalysis and materials functionalization, and some promising future directions in this area are briefly discussed. (author)

  11. The Chemistry of Planet Formation

    Science.gov (United States)

    Oberg, Karin I.

    2017-01-01

    Exo-planets are common, and they span a large range of compositions. The origins of the observed diversity of planetary compositions is largely unconstrained, but must be linked to the planet formation physics and chemistry. Among planets that are Earth-like, a second question is how often such planets form hospitable to life. A fraction of exo-planets are observed to be ‘physically habitable’, i.e. of the right temperature and bulk composition to sustain a water-based prebiotic chemistry, but this does not automatically imply that they are rich in the building blocks of life, in organic molecules of different sizes and kinds, i.e. that they are chemically habitable. In this talk I will argue that characterizing the chemistry of protoplanetary disks, the formation sites of planets, is key to address both the origins of planetary bulk compositions and the likelihood of finding organic matter on planets. The most direct path to constrain the chemistry in disks is to directly observe it. In the age of ALMA it is for the first time possible to image the chemistry of planet formation, to determine locations of disk snowlines, and to map the distributions of different organic molecules. Recent ALMA highlights include constraints on CO snowline locations, the discovery of spectacular chemical ring systems, and first detections of more complex organic molecules. Observations can only provide chemical snapshots, however, and even ALMA is blind to the majority of the chemistry that shapes planet formation. To interpret observations and address the full chemical complexity in disks requires models, both toy models and astrochemical simulations. These models in turn must be informed by laboratory experiments, some of which will be shown in this talk. It is thus only when we combine observational, theoretical and experimental constraints that we can hope to characterize the chemistry of disks, and further, the chemical compositions of nascent planets.

  12. Advanced Chemistry Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Description/History: Chemistry laboratory The Advanced Chemistry Laboratory (ACL) is a unique facility designed for working with the most super toxic compounds known...

  13. Predictive Modeling in Actinide Chemistry and Catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Ping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-05-16

    These are slides from a presentation on predictive modeling in actinide chemistry and catalysis. The following topics are covered in these slides: Structures, bonding, and reactivity (bonding can be quantified by optical probes and theory, and electronic structures and reaction mechanisms of actinide complexes); Magnetic resonance properties (transition metal catalysts with multi-nuclear centers, and NMR/EPR parameters); Moving to more complex systems (surface chemistry of nanomaterials, and interactions of ligands with nanoparticles); Path forward and conclusions.

  14. Synthesis of phosphinoferrocene amides and thioamides from carbamoyl chlorides and the structural chemistry of Group 11 metal complexes with these mixed-donor ligands.

    Science.gov (United States)

    Fernandes, Tiago A; Solařová, Hana; Císařová, Ivana; Uhlík, Filip; Štícha, Martin; Štěpnička, Petr

    2015-02-21

    The reaction of in situ generated 1'-(diphenylphosphino)-1-lithioferrocene with carbamoyl chlorides, ClC(E)NMe2, affords the corresponding (thio)amides, Ph2PfcC(E)NMe2 (E = O (), S (); fc = ferrocene-1,1'-diyl). These compounds as well as their analogues, Ph2PfcC(O)NHMe () and Ph2PfcC(O)NH2 (), prepared from 1'-(diphenylphosphino)ferrocene-1-carboxylic acid (Hdpf) were studied as ligands for the Group 11 metal ions. In the reactions with [Cu(MeCN)4][BF4], the amides give rise to bis-chelate complexes of the type [Cu(L-κ(2)O,P)2][BF4]. Similar products, [Ag(L-κ(2)O,P)2]ClO4, are obtained from silver(i) perchlorate and , or . In contrast, the reaction of AgClO4 with produces a unique molecular dimer [Ag()(ClO4-κO)]2, where the metal centres are bridged by the sulfur atoms of the P,S-chelating thioamides. The reactions of with [AuCl(tht)] (tht = tetrahydrothiophene) afford the expected gold(i)-phosphine complexes, [AuCl(L-κP)], containing uncoordinated (thio)amide moieties. Hemilabile coordination of the phosphinoamide ligands in complexes with the soft Group 11 metal ions is established by the crystal structure of a solvento complex, [Cu(-κ(2)O,P)(-κP)(CHCl3-κCl)][BF4], which was isolated serendipitously during an attempted crystallisation of [Cu(-κ(2)O,P)2][BF4]. All of the compounds are characterised by spectroscopic methods, and the structures of several representatives of both the free phosphinoamides and their complexes are determined by X-ray diffraction analysis and further studied by DFT calculations and cyclic voltammetry.

  15. Chemistry without Borders: Careers, Research, and Entrepreneurship

    Science.gov (United States)

    This book is based on two symposia of the American Chemical Society (ACS): 1) “The Transnational Practice of Chemistry and Allied Sciences and Engineering: Study, Research and Careers without Borders” held at the Spring National Meeting in Denver in March 2015, and 2) “International Entrepreneurship...

  16. Theoretical chemistry advances and perspectives

    CERN Document Server

    Eyring, Henry

    1980-01-01

    Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book usef

  17. Theoretical chemistry advances and perspectives

    CERN Document Server

    Eyring, Henry

    1977-01-01

    Theoretical Chemistry: Advances and Perspectives, Volume 2 covers all aspects of theoretical chemistry.This book reviews the techniques that have been proven successful in the study of interatomic potentials in order to describe the interactions between complex molecules. The ground state properties of the interacting electron gas when a magnetic field is present are also elaborated, followed by a discussion on the Gellman-Brueckner-Macke theory of the correlation energy that has applications in atomic and molecular systems.This volume considers the instability of the Hartree-Fock ground state

  18. New chemistry from an old reagent: mono- and dinuclear macrocyclic uranium(III) complexes from [U(BH4)3(THF)2].

    Science.gov (United States)

    Arnold, Polly L; Stevens, Charlotte J; Farnaby, Joy H; Gardiner, Michael G; Nichol, Gary S; Love, Jason B

    2014-07-23

    A new robust and high-yielding synthesis of the valuable U(III) synthon [U(BH4)3(THF)2] is reported. Reactivity in ligand exchange reactions is found to contrast significantly to that of uranium triiodide. This is exemplified by the synthesis and characterization of azamacrocyclic U(III) complexes, including mononuclear [U(BH4)(L)] and dinuclear [Li(THF)4][{U(BH4)}2(μ-BH4)(L(Me))] and [Na(THF)4][{U(BH4)}2(μ-BH4)(L(A))(THF)2]. The structures of all complexes have been determined by single-crystal X-ray diffraction and display two new U(III)2(BH4)3 motifs.

  19. A click chemistry approach to 5,5'-disubstituted-3,3'-bisisoxazoles from dichloroglyoxime and alkynes: luminescent organometallic iridium and rhenium bisisoxazole complexes.

    Science.gov (United States)

    van der Peet, Phillip L; Connell, Timothy U; Gunawan, Christian; White, Jonathan M; Donnelly, Paul S; Williams, Spencer J

    2013-07-19

    5,5'-Disubstituted-3,3'-bisisoxazoles are prepared in one step by the dropwise addition of aqueous potassium hydrogen carbonate to a mixture of dichloroglyoxime and terminal alkynes. The reaction exhibits a striking preference for the 5,5'-disubstituted 3,3'-bisisoxazole over the 4,5'-regioisomer. Organometallic iridium and rhenium bisisoxazole complexes are luminescent with emission wavelengths varying depending upon the identity of the 5,5'-substituent (phenyl, butyl).

  20. Coordination chemistry of two heavy metals: I, Ligand preferences in lead(II) complexation, toward the development of therapeutic agents for lead poisoning: II, Plutonium solubility and speciation relevant to the environment

    Energy Technology Data Exchange (ETDEWEB)

    Neu, Mary Patricia [Univ. of California, Berkeley, CA (United States)

    1993-11-01

    The coordination chemistry and solution behavior of the toxic ions lead(II) and plutonium(IV, V, VI) have been investigated. The ligand pKas and ligand-lead(II) stability constants of one hydroxamic acid and four thiohydroaxamic acids were determined. Solution thermodynamic results indicate that thiohydroxamic acids are more acidic and slightly better lead chelators than hydroxamates, e.g., N-methylthioaceto-hydroxamic acid, pKa = 5.94, logβ120 = 10.92; acetohydroxamic acid, pKa = 9.34, logβ120 = 9.52. The syntheses of lead complexes of two bulky hydroxamate ligands are presented. The X-ray crystal structures show the lead hydroxamates are di-bridged dimers with irregular five-coordinate geometry about the metal atom and a stereochemically active lone pair of electrons. Molecular orbital calculations of a lead hydroxamate and a highly symmetric pseudo octahedral lead complex were performed. The thermodynamic stability of plutonium(IV) complexes of the siderophore, desferrioxamine B (DFO), and two octadentate derivatives of DFO were investigated using competition spectrophotometric titrations. The stability constant measured for the plutonium(IV) complex of DFO-methylterephthalamide is logβ120 = 41.7. The solubility limited speciation of 242Pu as a function of time in near neutral carbonate solution was measured. Individual solutions of plutonium in a single oxidation state were added to individual solutions at pH = 6.0, T = 30.0, 1.93 mM dissolved carbonate, and sampled over intervals up to 150 days. Plutonium solubility was measured, and speciation was investigated using laser photoacoustic spectroscopy and chemical methods.

  1. Coordination chemistry of two heavy metals: I, Ligand preferences in lead(II) complexation, toward the development of therapeutic agents for lead poisoning: II, Plutonium solubility and speciation relevant to the environment

    Energy Technology Data Exchange (ETDEWEB)

    Neu, M.P. [Lawrence Berkeley Lab., CA (United States)

    1993-11-01

    The coordination chemistry and solution behavior of the toxic ions lead(II) and plutonium(IV, V, VI) have been investigated. The ligand pK{sub a}s and ligand-lead(II) stability constants of one hydroxamic acid and four thiohydroaxamic acids were determined. Solution thermodynamic results indicate that thiohydroxamic acids are more acidic and slightly better lead chelators than hydroxamates, e.g., N-methylthioaceto-hydroxamic acid, pK{sub a} = 5.94, log{beta}{sub 120} = 10.92; acetohydroxamic acid, pK{sub a} = 9.34, log{beta}{sub l20} = 9.52. The syntheses of lead complexes of two bulky hydroxamate ligands are presented. The X-ray crystal structures show the lead hydroxamates are di-bridged dimers with irregular five-coordinate geometry about the metal atom and a stereochemically active lone pair of electrons. Molecular orbital calculations of a lead hydroxamate and a highly symmetric pseudo octahedral lead complex were performed. The thermodynamic stability of plutonium(IV) complexes of the siderophore, desferrioxamine B (DFO), and two octadentate derivatives of DFO were investigated using competition spectrophotometric titrations. The stability constant measured for the plutonium(IV) complex of DFO-methylterephthalamide is log{beta}{sub 110} = 41.7. The solubility limited speciation of {sup 242}Pu as a function of time in near neutral carbonate solution was measured. Individual solutions of plutonium in a single oxidation state were added to individual solutions at pH = 6.0, T = 30.0, 1.93 mM dissolved carbonate, and sampled over intervals up to 150 days. Plutonium solubility was measured, and speciation was investigated using laser photoacoustic spectroscopy and chemical methods.

  2. Air oxygenation chemistry of 4-TBC catalyzed by chloro bridged dinuclear copper(II) complexes of pyrazole based tridentate ligands: synthesis, structure, magnetic and computational studies.

    Science.gov (United States)

    Banerjee, Ishita; Samanta, Pabitra Narayan; Das, Kalyan Kumar; Ababei, Rodica; Kalisz, Marguerite; Girard, Adrien; Mathonière, Corine; Nethaji, M; Clérac, Rodolphe; Ali, Mahammad

    2013-02-07

    Four dinuclear bis(μ-Cl) bridged copper(II) complexes, [Cu(2)(μ-Cl)(2)(L(X))(2)](ClO(4))(2) (L(X) = N,N-bis[(3,5-dimethylpyrazole-1-yl)-methyl]benzylamine with X = H(1), OMe(2), Me(3) and Cl(4)), have been synthesized and characterized by the single crystal X-ray diffraction method. In these complexes, each copper(II) center is penta-coordinated with square-pyramidal geometry. In addition to the tridentate L(X) ligand, a chloride ion occupies the last position of the square plane. This chloride ion is also bonded to the neighboring Cu(II) site in its axial position forming an SP-I dinuclear Cu(II) unit that exhibits small intramolecular ferromagnetic interactions and supported by DFT calculations. The complexes 1-3 exhibit methylmonooxygenase (pMMO) behaviour and oxidise 4-tert-butylcatechol (4-TBCH(2)) with molecular oxygen in MeOH or MeCN to 4-tert-butyl-benzoquinone (4-TBQ), 5-methoxy-4-tert-butyl-benzoquinone (5-MeO-4-TBQ) as the major products along with 6,6'-Bu(t)-biphenyl-3,4,3',4'-tetraol and others as minor products. These are further confirmed by ESI- and FAB-mass analyses. A tentative catalytic cycle has been framed based on the mass spectral analysis of the products and DFT calculations on individual intermediates that are energetically feasible.

  3. Public meetings

    CERN Multimedia

    Staff Association

    2014-01-01

    You were hundreds of persons to participate in our information meetings of October 3 and 6 2014, and we thank you for your participation! The full presentation is available here. A summary of the topics is available here (in french).

  4. Chemistry Notes

    Science.gov (United States)

    School Science Review, 1977

    1977-01-01

    Includes methods for determining melting and boiling points, illustrating the Finkelstein reaction, choosing acid-base indicators, growing perfect NaC1 cubes and "whiskers," bromination of alkenes, using vanadium in the laboratory, preparing phenylamine-copper (II) sulfate (VI) complex, simulating first-order chemical kinetics on a programmable…

  5. Chemistry Notes.

    Science.gov (United States)

    School Science Review, 1982

    1982-01-01

    Presents laboratory procedures, classroom materials/activities, and demonstrations, including: vapor pressure of liquid mixtures and Raoult's law; preparation/analysis of transition metal complexes of ethylammonium chloride; atomic structure display using a ZX81 (includes complete program listing); "pop-up" models of molecules and ions; reactions…

  6. The physical chemistry of coordinated aqua-, ammine-, and mixed-ligand Co2+ complexes: DFT studies on the structure, energetics, and topological properties of the electron density.

    Science.gov (United States)

    Varadwaj, Pradeep R; Marques, Helder M

    2010-03-07

    Spin-unrestricted DFT-X3LYP/6-311++G(d,p) calculations have been performed on a series of complexes of the form [Co(H(2)O)(6-n)(NH(3))(n)](2+) (n = 0-6) to examine their equilibrium gas-phase structures, energetics, and electronic properties in their quartet electronic ground states. In all cases Co(2+) in the energy-minimised structures is in a pseudo-octahedral environment. The calculations overestimate the Co-O and Co-N bond lengths by 0.04 and 0.08 A, respectively, compared to the crystallographically observed mean values. There is a very small Jahn-Teller distortion in the structure of [Co(H(2)O)(6)](2+) which is in contrast to the very marked distortions observed in most (but not all) structures of this cation that have been observed experimentally. The successive replacement of ligated H(2)O by NH(3) leads to an increase in complex stability by 6 +/- 1 kcal mol(-1) per additional NH(3) ligand. Calculations using UB3LYP give stabilisation energies of the complexes about 5 kcal mol(-1) smaller and metal-ligand bond lengths about 0.005 A longer than the X3LYP values since the X3LYP level accounts for the London dispersion energy contribution to the overall stabilisation energy whilst it is largely missing at the B3LYP level. From a natural population analysis (NPA) it is shown that the formation of these complexes is accompanied by ligand-to-metal charge transfer the extent of which increases with the number of NH(3) ligands in the coordination sphere of Co(2+). From an examination of the topological properties of the electron charge density using Bader's quantum theory of atoms in molecules it is shown that the electron density rho(c) at the Co-O bond critical points is generally smaller than that at the Co-N bond critical points. Hence Co-O bonds are weaker than Co-N bonds in these complexes and the stability increases as NH(3) replaces H(2)O in the metal's coordination sphere. Several indicators, including the sign and magnitude of the Laplacian of the

  7. Transition metal chemistry of cyclodiphosphanes containing phosphine and amide-phosphine functionalities: formation of a stable dipalladium(II) complex containing a Pd-P σ-bond.

    Science.gov (United States)

    Balakrishna, Maravanji S; Venkateswaran, Ramalingam; Mague, Joel T

    2010-12-14

    Cyclodiphosphazanes containing phosphine or phosphine plus amide functionalities {((t)BuNP(OC(6)H(4)PPh(2)-o)}(2) (3), {(t)BuNP(OCH(2)CH(2)PPh(2))}(2) (4), {(t)BuHN((t)BuNP)(2)OC(6)H(4)PPh(2)-o} (5), and {(t)BuHN((t)BuNP)(2)OCH(2)CH(2)PPh(2)} (6) were synthesized by reacting cis-{(t)BuNPCl}(2) (1) and cis-[(t)BuHN((t)BuNP)(2)Cl] (2) with corresponding phosphine substituted nucleophiles. The reactions of 3 and 5 with excess of elemental sulfur or selenium produce the corresponding tetra and trichalcogenides, {((t)BuNP(E)(OC(6)H(4)P(E)Ph(2)-o)}(2) (7, E = S; 8, E = Se) and {(t)BuHN((t)BuNP)(2)OC(6)H(4)P(E)Ph(2)-o} (9, E = S; 10, E = Se), respectively, in quantitative yields. The reactions between 3 and [Rh(COD)Cl](2) or [M(COD)Cl](2) (M = Pd or Pt) afford bischelated complexes [Rh(CO)Cl{(t)BuNP(OC(6)H(4)PPh(2)-o)}](2) (11), and [MCl(2){(t)BuNP(OC(6)H(4)PPh(2)-o)}](2) (12, M = Pd; 13, M = Pt) in good yield. The 1 : 2 reaction between 3 and [PdCl(η(3)-C(3)H(5))](2) in dichloromethane resulted initially in the formation of a tripalladium complex of the type [Pd(3)Cl(4)(η(3)-C(3)H(5))(2){(t)BuNPOC(6)H(4)PPh(2)}(2)] (14a) which readily reacts with moisture to form an interesting binuclear complex, [Cl(2)Pd{μ-(PPh(2)C(6)H(4)OP(μ-(t)BuN)(2)P(O)}(μ-Cl)Pd(OC(6)H(4)PPh(2))] (14b). One of the palladium(II) atoms forms a simple six-membered chelate ring, whereas the other palladium(II) atom facilitates the moisture assisted cleavage of one of the endocyclic P-O bonds followed by the oxidation of P(III) to P(V) thus forming a Pd-P σ-bond. The broken ortho-phosphine substituted phenoxide ion forms a five-membered palladacycle with the same palladium(II) atom. Similar reaction of 5 with [PdCl(η(3)-C(3)H(5))](2) also affords a binuclear complex [{PdCl(η(3)-C(3)H(5))}(t)BuNH{(t)BuNP}(2)OC(6)H(4)PPh(2){PdCl(2)}] (15) containing a PdCl(2) moiety which forms a six-membered chelate ring via ring-phosphorus and PPh(2) moieties on one side and a PdCl(η(3)-C(3)H(5)) fragment

  8. Quantum chemistry study of uranium(VI), neptunium(V), and plutonium(IV,VI) complexes with preorganized tetradentate phenanthrolineamide ligands.

    Science.gov (United States)

    Xiao, Cheng-Liang; Wu, Qun-Yan; Wang, Cong-Zhi; Zhao, Yu-Liang; Chai, Zhi-Fang; Shi, Wei-Qun

    2014-10-20

    The preorganized tetradentate 2,9-diamido-1,10-phenanthroline ligand with hard-soft donors combined in the same molecule has been found to possess high selectivity toward actinides in an acidic aqueous solution. In this work, density functional theory (DFT) coupled with the quasi-relativistic small-core pseudopotential method was used to investigate the structures, bonding nature, and thermodynamic behavior of uranium(VI), neptunium(V), and plutonium(IV,VI) with phenanthrolineamides. Theoretical optimization shows that Et-Tol-DAPhen and Et-Et-DAPhen ligands are both coordinated with actinides in a tetradentate chelating mode through two N donors of the phenanthroline moiety and two O donors of the amide moieties. It is found that [AnO2L(NO3)](n+) (An = U(VI), Np(V), Pu(VI); n = 0, 1) and PuL(NO3)4 are the main 1:1 complexes. With respect to 1:2 complexes, the reaction [Pu(H2O)9](4+)(aq) + 2L(org) + 2NO3(-)(aq) → [PuL2(NO3)2](2+)(org) + 9H2O(aq) might be another probable extraction mechanism for Pu(IV). From the viewpoint of energy, the phenanthrolineamides extract actinides in the order of Pu(IV) > U(VI) > Pu(VI) > Np(V), which agrees well with the experimental results. Additionally, all of the thermodynamic reactions are more energetically favorable for the Et-Tol-DAPhen ligand than the Et-Et-DAPhen ligand, indicating that substitution of one ethyl group with one tolyl group can enhance the complexation abilities toward actinide cations (anomalous aryl strengthening).

  9. Carborane complexes of ruthenium(III): studies on thermal reaction chemistry and the catalyst design for atom transfer radical polymerization of methyl methacrylate.

    Science.gov (United States)

    Grishin, Ivan D; D'yachihin, Dmitrii I; Piskunov, Alexander V; Dolgushin, Fedor M; Smol'yakov, Alexander F; Il'in, Mikhail M; Davankov, Vadim A; Chizhevsky, Igor T; Grishin, Dmitry F

    2011-08-15

    The heating of the 18-electron complex [3,3-(dppb)-3-H-3-Cl-closo-3,1,2-RuC(2)B(9)H(11)] (3) in benzene at 80 °C in the presence of a small amount of CCl(4) as initiator afforded paramagnetic 17-electron species [3,3-(dppb)-3-Cl-closo-3,1,2-RuC(2)B(9)H(11)] (4) along with minor amounts of two P-phenylene ortho-cycloboronated derivatives [3-Cl-3,3,8-{Ph(2)P(CH(2))(4)PPh-μ-(C(6)H(4)-ortho)}-closo-3,1,2-RuC(2)B(9)H(10)] (5) and [3,7-Cl(2)-3,3,8-{Ph(2)P(CH(2))(4)PPh-μ-(C(6)H(4)-ortho)}-closo-3,1,2-RuC(2)B(9)H(10)] (6) in total yield of ca. 80%. The heating of either 3 or 4 in toluene at 95 °C in the absence of CCl(4) led to the selective formation of 5, which was isolated in 64% and 46% yield, respectively. Thermolysis of 3 at higher temperatures (boiling toluene, 110 °C) gives novel paramagnetic species [3-Cl-3,3,7,8-{Ph(2)P(CH(2))(4)P-μ-(C(6)H(4)-ortho)(2)}-closo-3,1,2-RuC(2)B(9)H(9)] (7) featuring bis(ortho-cycloboronation) of both P-phenyl groups at the same phosphorus atom of the ruthenium-bound dppb ligand. All new paramagnetic complexes 4-7, as well as starting diamagnetic species 3, were characterized by single-crystal X-ray diffraction and, in addition, by EPR spectroscopic studies of odd-electron complexes. Ruthenacarboranes 3-5 and 7 all display high efficiency as catalysts for the atom transfer radical polymerization (ATRP) of methyl methacrylate (MMA). Complex 5 gave the best catalyst performance in terms of polydispersity; the PDI (M(w)/M(n)) of the polymer samples is as low as 1.15.

  10. Understanding MAOS through computational chemistry.

    Science.gov (United States)

    Prieto, P; de la Hoz, A; Díaz-Ortiz, A; Rodríguez, A M

    2017-01-23

    The importance of microwave irradiation in organic synthesis today is unquestionable, but in many cases the nature of these improvements remains unknown. Exploiting the benefits that microwave irradiation has in chemistry is still hindered by a lack of understanding of the physical principles of the interaction of microwave irradiation with the components of a reaction. Moreover, dielectric properties vary with temperature and along the reaction coordinate and this makes the situation more complex. Experimental determinations employed to date in Microwave-Assisted Organic Chemistry (MAOS) are characterized by the importance of thermal heating. In this way the separation of thermal heating from any other effect of electromagnetic radiation is completely impossible. This review provides an overview of the use of Computational Chemistry in MAOS to provide a theoretical understanding of the factors that can be used to explain the improvements in MAOS and how computational calculations can be used as a predictive tool.

  11. A development of chimeric VEGFR2 TK inhibitor based on two ligand conformers from PDB: 1Y6A complex--medicinal chemistry consequences of a TKs analysis.

    Science.gov (United States)

    Lintnerová, Lucia; García-Caballero, Melissa; Gregáň, Fridrich; Melicherčík, Milan; Quesada, Ana R; Dobiaš, Juraj; Lác, Ján; Sališová, Marta; Boháč, Andrej

    2014-01-24

    VEGFR2 is an important mediator of angiogenesis and influences fate of some cancer stem cells. Here we analysed all 34 structures of VEGFR2 TK available from PDB database. From them a complex PDB: 1Y6A has an exceptional AAZ ligand bound to TK in form of two conformers (U- and S-shaped). This observation inspired us to develop three chimeric bispyridyl VEGFR2 inhibitors by combining structural features of both AAZ conformers and/or their relative ligand AAX (PDB: 1Y6B). Our most interesting inhibitor 22SYM has an enzymatic VEGFR2 TK activity (IC50: 15.1 nM) comparable or better to the active compounds from clinical drugs Nexavar and Sutent. 22SYM inhibits growth, migration and tube formation of endothelial cells (EC) and selectively induces EC apoptosis. 22SYM also inhibits in vivo angiogenesis in Zebrafish embryo assay. Additionally to the above results, we proved here that tyrosine kinases in an inactive form possessing Type I inhibitors can adopt both a closed or an opened conformation of kinase A-loop independently on their DFG-out arrangement. We proposed here that an activity of certain Type I inhibitors (e.g. 22SYM-like) in complex with DFG-out TK can be negatively influenced by collisions with a dynamically moving TK A-loop.

  12. Coordination chemistry of gadolinium complexes having pyridine carboxylate units in relation with the medical imagery; Chimie de coordination de complexes de gadolinium a motifs pyridine carboxylate en relation avec l'imagerie medicale

    Energy Technology Data Exchange (ETDEWEB)

    Gateau, C.; Chatterton, N.; Nonat, A.; Mazzanti, M. [CEA Grenoble, Dept. de Recherche Fondamentale sur la Matiere Condensee (DRFMC/SCIB/LAI) Lab. de Reconnaissance Ionique, 38 (France); Pecaut, J. [CEA Grenoble, Dept. de Recherche Fondamentale sur la Matiere Condensee (DRFMC/SCIB/LAI) Lab. de Coordination et Chiralite, 38 (France); Borel, A.; Merbach, A.; Heim, L. [Lausanne Univ., Institut de Chimie Minerale et Analytique (Switzerland)

    2005-07-01

    In order to study the influence of the coordination sphere on the properties which govern the relaxivity, ligands containing pyridine carboxylates units have been particularly studied. It has been shown that the tripodal ligand tpaa forms with gadolinium (III) a neutral complex having a relaxivity (r1p=13.3 mM{sup -1} at 298 K and 60 MHz) which is three times superior to the contrast agents currently used in NMR Imaging. To explain this remarkably relaxivity, two new ligands analogous to the tpaa: the tpatcn and the bpeda containing pyridine carboxylate units bound to one or several aliphatic nitrogen have been studied in modulating the number of coordination sites and the symmetry degree. The study of the relaxivity of the corresponding gadolinium (III) complexes gives precious data on the understanding of the results in the case of the complex [Gd(tpaa)]. The synthesis and the properties of these gadolinium (III) complexes will be presented during this conference. (O.M.)

  13. Green chemistry: A tool in Pharmaceutical Chemistry

    OpenAIRE

    Smita Talaviya; Falguni Majumdar

    2012-01-01

    Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceut...

  14. Public meeting

    CERN Document Server

    HR Department

    2010-01-01

    Dear Colleagues, I am pleased to invite you to a public meeting which will be held on Thursday 11 November 2010 at 2:30 p.m., in the Main Auditorium (welcome coffee from 2 p.m.) In this meeting Sigurd Lettow, Director for Administration and General Infrastructure will present the Management’s proposals towards restoring full funding of the Pension Fund. The meeting will follow discussions which took place with the Staff Association, at the Standing Concertation Committee (CCP) of 1 November 2010 and will be held with the Members States, at the Tripartite Employment Conditions Forum (TREF) of 4 November 2010. You will be able to attend this presentation in the Main Auditorium or via the webcast. The Management will also be available to reply to your questions on this subject. Best regards, Anne-Sylvie Catherin

  15. ACCU Meeting

    CERN Multimedia

    PH Department

    2011-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 9 March 2011 At 9:15 a.m. in room 60-6-002   Chairperson's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Report on services from GS department Update on Safety at CERN The new account management system Users’ Office news Any Other Business Agenda for the next meeting   Anyone wishing to raise any points under item 10 is invited to send them to the Chairperson in writing or by e-mail to Michael.Hauschild@cern.ch Michael Hauschild (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria G. Walzel (76592) Belgium ...

  16. ACCU Meeting

    CERN Multimedia

    PH Department

    2010-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 8 December 2010 at 9:15 a.m. in room 60-6-002 Chairperson's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Report on services from GS department The CERN Ombuds The new account management system Crèche progress + Restaurants Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Chairperson in writing or by e-mail to Michael.Hauschild@cern.ch   Michael Hauschild (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): ...

  17. ACCU Meeting

    CERN Multimedia

    PH Department

    2010-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 9 June 2010 At 9:15 a.m. in room 60-6-002 Chairperson’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Report on services from GS department CERN Global Network An update on Safety at CERN Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairperson in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria G. Walzel (76592) ...

  18. ACCU MEETING

    CERN Multimedia

    PH Department

    2010-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 8 September 2010 at 9:15 a.m. in Room 60-6-002 Chairperson’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Report on services from GS Department An update on Safety at CERN The CERN Summer Student program Bringing Library services to users Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Chairperson in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): ...

  19. Catalytic NH3 Synthesis using N2 /H2 at Molecular Transition Metal Complexes: Concepts for Lead Structure Determination using Computational Chemistry.

    Science.gov (United States)

    Hölscher, Markus; Leitner, Walter

    2017-01-09

    While industrial NH3 synthesis based on the Haber-Bosch-process was invented more than a century ago, there is still no molecular catalyst available which reduces N2 in the reaction system N2 /H2 to NH3 . As the many efforts of experimentally working research groups to develop a molecular catalyst for NH3 synthesis from N2 /H2 have led to a variety of stoichiometric reductions it seems justified to undertake the attempt of systematizing the various approaches of how the N2 molecule might be reduced to NH3 with H2 at a transition metal complex. In this contribution therefore a variety of intuition-based concepts are presented with the intention to show how the problem can be approached. While no claim for completeness is made, these concepts intend to generate a working plan for future research. Beyond this, it is suggested that these concepts should be evaluated with regard to experimental feasibility by checking barrier heights of single reaction steps and also by computation of whole catalytic cycles employing density functional theory (DFT) calculations. This serves as a tool which extends the empirically driven search process and expands it by computed insights which can be used to rationalize the various challenges which must be met.

  20. STAFF MEETING

    CERN Multimedia

    2003-01-01

    I would like to invite all members of the CERN Personnel to a meeting on Tuesday 13 January 2004 at 4:00 p.m. - Main Auditorium (bldg. 500) to convey my best wishes for the new year and to present a perspective of CERN's future activities. Closed-circuit transmission of the meeting will be available in the Council Chamber and in the AB Auditorium (Meyrin), the AB Auditorium (Prévessin), the IT Auditorium (bldg. 31) and the AT Auditorium (bldg. 30). A simultaneous translation into English will be available in the main Auditorium. Robert AYMAR

  1. STAFF MEETING

    CERN Multimedia

    2004-01-01

    I would like to invite all members of the CERN Personnel to a meeting on Tuesday 13 January 2004 at 4:00 p.m. - Main Auditorium (bldg. 500) to convey my best wishes for the new year and to present a perspective of CERN's future activities. Closed-circuit transmission of the meeting will be available in the Council Chamber and in the AB Auditorium (Meyrin), the AB Auditorium (Prévessin), the IT Auditorium (bldg. 31) and the AT Auditorium (bldg. 30). A simultaneous translation into English will be available in the main Auditorium. Robert AYMAR

  2. Public meetings

    CERN Multimedia

    Staff Association

    2014-01-01

      Public meetings : Come and talk about your future employment conditions !   The Staff Association will come and present the results of our survey on the 2015 five-yearly review. Following the survey, the topics discussed, will be contract policy, recognition of merit (MARS), working time arrangements and family policy. After each meeting and around a cup of coffee or tea you will be able to continue the discussions. Do not hesitate to join us, the five-yearly review, it is with YOU!

  3. General theory for multiple input-output perturbations in complex molecular systems. 1. Linear QSPR electronegativity models in physical, organic, and medicinal chemistry.

    Science.gov (United States)

    González-Díaz, Humberto; Arrasate, Sonia; Gómez-SanJuan, Asier; Sotomayor, Nuria; Lete, Esther; Besada-Porto, Lina; Ruso, Juan M

    2013-01-01

    In general perturbation methods starts with a known exact solution of a problem and add "small" variation terms in order to approach to a solution for a related problem without known exact solution. Perturbation theory has been widely used in almost all areas of science. Bhor's quantum model, Heisenberg's matrix mechanincs, Feyman diagrams, and Poincare's chaos model or "butterfly effect" in complex systems are examples of perturbation theories. On the other hand, the study of Quantitative Structure-Property Relationships (QSPR) in molecular complex systems is an ideal area for the application of perturbation theory. There are several problems with exact experimental solutions (new chemical reactions, physicochemical properties, drug activity and distribution, metabolic networks, etc.) in public databases like CHEMBL. However, in all these cases, we have an even larger list of related problems without known solutions. We need to know the change in all these properties after a perturbation of initial boundary conditions. It means, when we test large sets of similar, but different, compounds and/or chemical reactions under the slightly different conditions (temperature, time, solvents, enzymes, assays, protein targets, tissues, partition systems, organisms, etc.). However, to the best of our knowledge, there is no QSPR general-purpose perturbation theory to solve this problem. In this work, firstly we review general aspects and applications of both perturbation theory and QSPR models. Secondly, we formulate a general-purpose perturbation theory for multiple-boundary QSPR problems. Last, we develop three new QSPR-Perturbation theory models. The first model classify correctly >100,000 pairs of intra-molecular carbolithiations with 75-95% of Accuracy (Ac), Sensitivity (Sn), and Specificity (Sp). The model predicts probabilities of variations in the yield and enantiomeric excess of reactions due to at least one perturbation in boundary conditions (solvent, temperature

  4. Petrography and mineral chemistry of carbonatites and mica-rich rocks from the Araxá complex (Alto Paranaíba Province, Brazil

    Directory of Open Access Journals (Sweden)

    GIANBOSCO TRAVERSA

    2001-03-01

    Full Text Available The Araxá complex (16 km² comprises carbonatites forming a central core and a complex network of concentric and radial dykes as well as small veins; additionally, it includes mica-rich rocks, phoscorites and lamprophyres. Fenites also occur and are represented by Proterozoic quartzites and schists of the Araxá Group. The petrographic study of 130 borehole samples indicates that the complex is basically made up by two rock-types, carbonatites and mica-rich rocks, and subordinately by a third unit of hybrid composition. Carbonatites range chemically in composition, the most abundant type being magnesiocarbonatites. Dolomite and calcite correspond to the chief constituents, but other carbonate phases, including the Ce-group RE minerals, are also recognized. Phosphates and oxides are widespread accessories whereas silicate minerals consist of olivine, clinopyroxene, mica and amphibole. Mica-rich rocks are represented by abundant glimmeritic rocks and scarce cumulitic phlogopite-, olivine- and diopside-bearing pyroxenites. Hybrid rocks mainly contain phlogopite and tetraferriphlogopite as cumulus and intercumulus phases, respectively; carbonate minerals may also be found. Chemical data indicate that the carbonatites are strongly enriched in REE and have lower contents of Nb, Zr, V, Cr, Ni and Rb compared to the mica-rich rocks. The higher K, Nb and Zr contents of the latter rocks are believed to be related to metasomatic processes (glimmeritization of the pyroxenites. Similar REE patterns for carbonatites and mica-rich rocks seem to suggest that they are related to a single parental magma, possibly of ijolitic composition. Steep LREE/HREE fractionation and high sigmaREE content of some carbonatite samples would be explained by hydrothermal and supergenic processes.O complexo de Araxá (16 km² é constituído por carbonatitos na forma de um núcleo central e de complexa rede de diques concêntricos e radiais, além de pequenos veios

  5. ACCU MEETING

    CERN Multimedia

    Chris Onions (Secretary)

    2000-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 6 December 2000 At 10 a.m. in the 6th floor Conference Room, Main Building Chairman's remarks Adoption of the agenda News from the CERN Management Minutes of the previous meeting Matters arising Equal Opportunities at CERN The Summer Student programme CERN Programme for Physics High School Teachers Users' Office News Any Other Business Dates for Meetings in 2001 Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Secretary in writing via the CERN Users' Office or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets) : Austria G. Neuhofer (74094) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Re...

  6. ACCU MEETING

    CERN Multimedia

    2000-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 6 December 2000 At 10 a.m. in the 6th floor Conference Room, Main Building Chairman's remarks Adoption of the agenda News from the CERN Management Minutes of the previous meeting Matters arising Equal Opportunities at CERN The Summer Student programme CERN Programme for Physics High School Teachers Users' Office News Any Other Business Dates for Meetings in 2001 Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Secretary in writing via the CERN Users' Office or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets) :   Austria G. Neuhofer (74094) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958)...

  7. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2002-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 4 December 2002 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Fellows, Associates and Summer Student Programmes Particle Data Book distribution Revoking Computer accounts Equipment insurance on site Reports from ACCU representatives on other committees Users' Office news Any Other Business Dates for meetings in 2003 Agenda for the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch   ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (74837...

  8. ACCU Meeting

    CERN Multimedia

    PH Department

    2011-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 15 June 2011 At 9:15 a.m. in room 60-6-002 Chairperson’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Report on services from GS department Update on Safety at CERN Reports from ACCU representatives on other Committees a. Scientific Information Policy Board (SIPB) b. IT Service Review Meeting (ITSRM) c. GS User Commission Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairperson in writing or by e-mail to Michael.Hauschild@cern.ch Michael Hauschild (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in bra...

  9. Crisis meeting

    CERN Multimedia

    Staff Association

    2014-01-01

      To all CERN staff: your rights are at risk ! We invite you to come to a crisis meeting on Wednesday 2nd April at 10:30 a.m., Auditorium, Main Building, Meyrin site. Your presence is crucial, we are ALL concerned !

  10. Crisis meeting

    CERN Multimedia

    Staff Association

    2015-01-01

    To all CERN staff: your rights are at risk! We invite you to come to a crisis meeting on Thursday 7th May 2015 at 9 a.m., Auditorium, Main Building, Meyrin site. Your presence is crucial, we are ALL concerned!

  11. Meeting the complex needs of urban youth and their families through the 4Rs 2Ss Family Strengthening Program: The “real world” meets evidence-informed care

    Science.gov (United States)

    Small, Latoya; Jackson, Jerrold; Gopalan, Geetha; McKay, Mary McKernan

    2014-01-01

    Youth living in poverty face compounding familial and environmental challenges in utilizing effective community mental health services. They have ongoing stressors that increase their dropout rate in mental health service use. Difficulties also exist in staying engaged in services when they are involved with the child welfare system. This study examines the 4Rs 2Ss Family Strengthening Program, developed across four broad conceptual categories related to parenting skills and family processes that form a multiple family group service delivery approach. A total of 321 families were enrolled in this randomized intervention study, assigned to either the 4Rs 2Ss Family Strengthening Program or standard care services. Caregivers and their children randomly assigned to the experimental condition received a 16 week multiple family group intervention through their respective outpatient community mental health clinic. Data was collected at baseline, midtest (8 weeks), posttest (16 weeks), and 6 month follow-up. Major findings include high engagement in the 4Rs 2Ss Family Strengthening Program, compared to standard services. Although child welfare status is not related to attendance, family stress and parental depression are also related to participant engagement in this multiple family group intervention. Involvement in the 4Rs 2Ss Family Strengthening Program resulted in improved effects for child behaviors. Lastly, no evidence of moderation effects on family stress, child welfare involvement, or parental needs were found. The 4Rs 2Ss Family Strengthening Program appeared able to engage families with more complex “real world” needs. PMID:26523115

  12. Advances in high temperature chemistry 1

    CERN Document Server

    Eyring, Leroy

    2013-01-01

    Advances in High Temperature Chemistry, Volume 1 describes the complexities and special and changing characteristics of high temperature chemistry. After providing a brief definition of high temperature chemistry, this nine-chapter book goes on describing the experiments and calculations of diatomic transition metal molecules, as well as the advances in applied wave mechanics that may contribute to an understanding of the bonding, structure, and spectra of the molecules of high temperature interest. The next chapter provides a summary of gaseous ternary compounds of the alkali metals used in

  13. Impact of aircraft emissions on the atmospheric chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Dameris, M.; Sausen, R.; Grewe, V.; Koehler, I.; Ponater, M. [Deutsche Forschungs- und Versuchsanstalt fuer Luft- und Raumfahrt e.V., Oberpfaffenhofen (Germany). Inst. fuer Physik der Atmosphaere; Steil, B. [Max-Planck-Inst. fuer Meteorologie, Hamburg (Germany); Bruehl, Ch. [Max-Planck-Inst. fuer Chemie (Otto-Hahn-Institut), Mainz (Germany)

    1997-12-31

    A hierarchy of models of different complexity has been applied to estimate the impact of aircraft NO{sub x} emissions on atmospheric chemistry. The global circulation model ECHAM3 has been coupled with two types of chemistry modules. The first of these describes only a simplified (linear) NO{sub x} and HNO{sub 3} chemistry while the second one is a comprehensive chemistry module (CHEM), describing tropospheric and stratospheric chemistry including photochemical reactions and heterogeneous reactions on sulphate aerosols and PSCs. The module CHEM has been coupled either off-line or with feedback via the ozone concentration. First results of multilayer integrations (over decades) are discussed. (author) 27 refs.

  14. Green chemistry: A tool in Pharmaceutical Chemistry

    Directory of Open Access Journals (Sweden)

    Smita Talaviya

    2012-07-01

    Full Text Available Green chemistry expresses an area of research developing from scientific discoveries about pollution awareness and it utilizes a set of principles that reduces or eliminates the use or generation of hazardous substances in all steps of particular synthesis or process. Chemists and medicinal scientists can greatly reduce the risk to human health and the environment by following all the valuable principles of green chemistry. The most simple and direct way to apply green chemistry in pharmaceuticals is to utilize eco-friendly, non-hazardous, reproducible and efficient solvents and catalysts in synthesis of drug molecules, drug intermediates and in researches involving synthetic chemistry. Microwave synthesis is also an important tool of green chemistry by being an energy efficient process.

  15. Environmental chemistry: Volume A

    Energy Technology Data Exchange (ETDEWEB)

    Yen, T.F.

    1999-08-01

    This is an extensive introduction to environmental chemistry for engineering and chemical professionals. The contents of Volume A include a brief review of basic chemistry prior to coverage of litho, atmo, hydro, pedo, and biospheres.

  16. Advanced Chemistry Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — Description/History: Chemistry laboratoryThe Advanced Chemistry Laboratory (ACL) is a unique facility designed for working with the most super toxic compounds known...

  17. Organometallic Chemistry of Molybdenum.

    Science.gov (United States)

    Lucas, C. Robert; Walsh, Kelly A.

    1987-01-01

    Suggests ways to avoid some of the problems students have learning the principles of organometallic chemistry. Provides a description of an experiment used in a third-year college chemistry laboratory on molybdenum. (TW)

  18. Chemistry for Potters.

    Science.gov (United States)

    Denio, Allen A.

    1980-01-01

    Relates pottery making to chemistry by providing chemical information about clay, its origin, composition, properties, and changes that occur during firing; also describes glaze compositions, examples of redox chemistry, salt glazing, crystalline glazes, and problems in toxicity. (CS)

  19. CHINESE JOURNAL OF CHEMISTRY

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    @@Chinese Journal of Chemistry is an international journal published in English by the Chinese Chemical Society with its editorial office hosted by Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences.

  20. Algorithmic chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Fontana, W.

    1990-12-13

    In this paper complex adaptive systems are defined by a self- referential loop in which objects encode functions that act back on these objects. A model for this loop is presented. It uses a simple recursive formal language, derived from the lambda-calculus, to provide a semantics that maps character strings into functions that manipulate symbols on strings. The interaction between two functions, or algorithms, is defined naturally within the language through function composition, and results in the production of a new function. An iterated map acting on sets of functions and a corresponding graph representation are defined. Their properties are useful to discuss the behavior of a fixed size ensemble of randomly interacting functions. This function gas'', or Turning gas'', is studied under various conditions, and evolves cooperative interaction patterns of considerable intricacy. These patterns adapt under the influence of perturbations consisting in the addition of new random functions to the system. Different organizations emerge depending on the availability of self-replicators.

  1. Organic chemistry experiment

    Energy Technology Data Exchange (ETDEWEB)

    Mun, Seok Sik

    2005-02-15

    This book deals with organic chemistry experiments, it is divided five chapters, which have introduction, the way to write the experiment report and safety in the laboratory, basic experiment technic like recrystallization and extraction, a lot of organic chemistry experiments such as fischer esterification, ester hydrolysis, electrophilic aromatic substitution, aldol reaction, benzoin condensation, wittig reaction grignard reaction, epoxidation reaction and selective reduction. The last chapter introduces chemistry site on the internet and way to find out reference on chemistry.

  2. 26. Latin American congress on chemistry; 27. Annual meeting of the Brazilian Chemical Society. Book of Abstracts; 26. Congresso latinoamericano de quimica; 27. Reuniao anual da Sociedade Brasileira de Quimica. Livro de Resumos

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2004-07-01

    Some aspects on new natural products and analysis of new techniques are shown. The behavior of complexes and ligands, as well as, many reactions used to achieve modifications of the substituents are studied. Chemical research in toxicology and interface of pharmaceutics including approaches toward the development of new drugs is discussed. Several systems proposed, including research project to new structural molecular systems are analyzed.

  3. Meet Spinky: An Open-Source Spindle and K-Complex Detection Toolbox Validated on the Open-Access Montreal Archive of Sleep Studies (MASS)

    Science.gov (United States)

    Lajnef, Tarek; O’Reilly, Christian; Combrisson, Etienne; Chaibi, Sahbi; Eichenlaub, Jean-Baptiste; Ruby, Perrine M.; Aguera, Pierre-Emmanuel; Samet, Mounir; Kachouri, Abdennaceur; Frenette, Sonia; Carrier, Julie; Jerbi, Karim

    2017-01-01

    Sleep spindles and K-complexes are among the most prominent micro-events observed in electroencephalographic (EEG) recordings during sleep. These EEG microstructures are thought to be hallmarks of sleep-related cognitive processes. Although tedious and time-consuming, their identification and quantification is important for sleep studies in both healthy subjects and patients with sleep disorders. Therefore, procedures for automatic detection of spindles and K-complexes could provide valuable assistance to researchers and clinicians in the field. Recently, we proposed a framework for joint spindle and K-complex detection (Lajnef et al., 2015a) based on a Tunable Q-factor Wavelet Transform (TQWT; Selesnick, 2011a) and morphological component analysis (MCA). Using a wide range of performance metrics, the present article provides critical validation and benchmarking of the proposed approach by applying it to open-access EEG data from the Montreal Archive of Sleep Studies (MASS; O’Reilly et al., 2014). Importantly, the obtained scores were compared to alternative methods that were previously tested on the same database. With respect to spindle detection, our method achieved higher performance than most of the alternative methods. This was corroborated with statistic tests that took into account both sensitivity and precision (i.e., Matthew’s coefficient of correlation (MCC), F1, Cohen κ). Our proposed method has been made available to the community via an open-source tool named Spinky (for spindle and K-complex detection). Thanks to a GUI implementation and access to Matlab and Python resources, Spinky is expected to contribute to an open-science approach that will enhance replicability and reliable comparisons of classifier performances for the detection of sleep EEG microstructure in both healthy and patient populations. PMID:28303099

  4. Meet Spinky: An Open-Source Spindle and K-Complex Detection Toolbox Validated on the Open-Access Montreal Archive of Sleep Studies (MASS).

    Science.gov (United States)

    Lajnef, Tarek; O'Reilly, Christian; Combrisson, Etienne; Chaibi, Sahbi; Eichenlaub, Jean-Baptiste; Ruby, Perrine M; Aguera, Pierre-Emmanuel; Samet, Mounir; Kachouri, Abdennaceur; Frenette, Sonia; Carrier, Julie; Jerbi, Karim

    2017-01-01

    Sleep spindles and K-complexes are among the most prominent micro-events observed in electroencephalographic (EEG) recordings during sleep. These EEG microstructures are thought to be hallmarks of sleep-related cognitive processes. Although tedious and time-consuming, their identification and quantification is important for sleep studies in both healthy subjects and patients with sleep disorders. Therefore, procedures for automatic detection of spindles and K-complexes could provide valuable assistance to researchers and clinicians in the field. Recently, we proposed a framework for joint spindle and K-complex detection (Lajnef et al., 2015a) based on a Tunable Q-factor Wavelet Transform (TQWT; Selesnick, 2011a) and morphological component analysis (MCA). Using a wide range of performance metrics, the present article provides critical validation and benchmarking of the proposed approach by applying it to open-access EEG data from the Montreal Archive of Sleep Studies (MASS; O'Reilly et al., 2014). Importantly, the obtained scores were compared to alternative methods that were previously tested on the same database. With respect to spindle detection, our method achieved higher performance than most of the alternative methods. This was corroborated with statistic tests that took into account both sensitivity and precision (i.e., Matthew's coefficient of correlation (MCC), F1, Cohen κ). Our proposed method has been made available to the community via an open-source tool named Spinky (for spindle and K-complex detection). Thanks to a GUI implementation and access to Matlab and Python resources, Spinky is expected to contribute to an open-science approach that will enhance replicability and reliable comparisons of classifier performances for the detection of sleep EEG microstructure in both healthy and patient populations.

  5. Green Chemistry and Education.

    Science.gov (United States)

    Hjeresen, Dennis L.; Schutt, David L.; Boese, Janet M.

    2000-01-01

    Many students today are profoundly interested in the sustainability of their world. Introduces Green Chemistry and its principles with teaching materials. Green Chemistry is the use of chemistry for pollution prevention and the design of chemical products and processes that are environmentally benign. (ASK)

  6. Staff meeting

    CERN Multimedia

    2007-01-01

    I would like to invite all members of the CERN Personnel to a meeting on Wednesday 16 January 2008 at 3:00 p.m. Main Auditorium (bldg 500) to convey my best wishes for the new year, to review CERN’s activities during 2007 and to present the perspectives for 2008, the year of the LHC start-up. Closed-circuit transmission of the meeting will be available in the Council Chamber and in the AB Auditorium (Meyrin), the AB Auditorium (Prévessin), the IT Auditorium (Bldg. 31) and the AT Auditorium (Bldg. 30). Simultaneous translation into English will be available in the main Auditorium. Best wishes for the festive season! Robert AYMAR

  7. Public meetings

    CERN Multimedia

    Staff Association

    2012-01-01

    MARS PENSIONS CONTRACT POLICY GENERAL INFORMATION   PUBLIC MEETINGS COME AND BE INFORMED! Public meetings Monday 15 Oct. 2 pm Amphi IT, 31-3-004 Meyrin Wednesday 17 Oct. 10 am Amphi BE, 864-1-D02 Prévessin Thursday 18 Oct. 10 am Salle du Conseil/ Council Chamber 503-1-001 Meyrin Thursday 18 Oct. 2 pm Filtration Plant, 222-R-001(in English) Meyrin   Overview of the topics to be discussed Recognition of Merit – MARS Outcome of last exercise 2007 to 2012 : lessons learned Pension Fund Capital preservation policy : what is it ? Contract policy LC2IC statistics SA proposal General information CVI 2013 Voluntary programmes (PRP, SLS)  

  8. PrefaceThe Seventh Sino-US Chemistry Professors Conference: Bridging International Research Communities in Chemistry

    Institute of Scientific and Technical Information of China (English)

    CHEN Xi; SUO Zucai; HUANG Zhen; PU Lin

    2012-01-01

    The seventh Sino-US Chemistry Professors Conference,co-organized by Guizhou University (Professor Baoan Song as the chairman) and CAPA (The Chinese-American Chemistry & Chemical Biology Professors Association,USA;Professor Chuan He as the co-chairman) was successfully held in Huaxi,Guizhou,China on June 28-30,2011.Over 200 professors from China and abroad participated in this conference with three parallel sessions on synthetic chemistry,natural products,synthetic materials,medicinal chemistry,and chemical biology.There were 106 oral presentations and 15 poster presentations in this conference.We are indebted to our local hosts,Professor Baoan Song,the conference sectaries Professor Song Yang and Professor Cai-Guang Yang,and the staffs and students in the Center for Research and Development for Fine Chemicals of Guizhou University,for arranging the meeting in the historic Huaxi Guesthouse and their hospitality during the conference.

  9. ACCU MEETING

    CERN Multimedia

    2000-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 13 September 2000 At 10 a.m. in the 6th floor Conference Room, Main Building 1. Chairman's remarks 2. Adoption of the agenda 3. News from the CERN Management 4. Minutes of the previous meeting 5. Matters arising 6. Report from the Scientific Information Policy Board 7. Report from ETT Division: The Press Office 8. Update on Computing Issues 9. Users' Office News 10. Any Other Business 11. Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Secretary in writing via the CERN Users' Office or by e-mail to Bryan Pattison (Secretary). ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets) : Austria G. Neuhofer (74094) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Z vada (75...

  10. ACCU MEETING

    CERN Multimedia

    Bryan Pattison

    2000-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 13 September 2000 At 10 a.m. in the 6th floor Conference Room, Main Building1. Chairman's remarks2. Adoption of the agenda3. News from the CERN Management4. Minutes of the previous meeting5. Matters arising6. Report from the Scientific Information Policy Board7. Report from ETT Division: The Press Office8. Update on Computing Issues9. Users' Office News10. Any Other Business11. Agenda for the next meetingAnyone wishing to raise any points under item 10 is invited to send them to the Secretary in writing via the CERN Users' Office or by e-mail toBryan Pattison(Secretary).ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets) :Austria G. Neuhofer (74094)Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958)Czech Republic P. Závada (75877)Den...

  11. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2001-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 7 March 2001 At 9:15 a.m. in the 6th floor Conference Room, Main Building Chairman's remarks Adoption of the agenda News from the CERN Management Minutes of the previous meeting Matters arising Video-conferencing/recording Fellows programme Operational Circular No. 6 EP Space management Update on Computing Issues Users' Office News Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Secretary in writing via the CERN Users' Office or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary)  ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic...

  12. ACCU MEETING

    CERN Multimedia

    Chris Onions / EP Division

    2001-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 6 June 2001 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda News from the CERN Management Minutes of the previous meeting Matters arising EP Space management Cars Housing EDH from the User's point of view VRVS Users' Office News Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Secretary in writing via the CERN Users' Office or by e-mail to Christopher.Onions@cern.ch ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark A. Waananen (75941) Finland A. Kiiskinen (79387) France M. Déj...

  13. ACCU MEETING

    CERN Multimedia

    Chris Onions (Secretary)

    2001-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 6 June 2001 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda News from the CERN Management Minutes of the previous meeting Matters arising Logistics and Self-service stores EP Space management follow-up How to improve IT User Support? Users' Office News Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Secretary in writing via the CERN Users' Office or by e-mail to Roger.Jones@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark A. Waananen (75941) Finland A. Kiis...

  14. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2005-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 7 September 2005 At 9:15 a.m. in room 60-6-002 Chairman’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Logistics at CERN Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finland K. Lassila-Perini (79354) France F. Bauer S. Laplace...

  15. ACCU MEETING

    CERN Multimedia

    Chris Onions (Secretary)

    2001-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 12 September 2001 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda News from the CERN Management Minutes of the previous meeting Matters arising Logistics and Self-service stores EP Space management follow-up How to improve IT User Support? Users' Office News Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Secretary in writing via the CERN Users' Office or by e-mail to Roger.Jones@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark A. Waananen (75941) Finland A. Kiiskin...

  16. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2005-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 8 June 2005 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Logistics at CERN Open Access Publishing Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tsenov (79573) Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finland K. Lassila-Perini ...

  17. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2006-01-01

    DRAFT Agenda of the meeting to be held on Wednesday 8 March 2006 At 9:15 a.m. in Room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Proposal for a centralised access control service Report from PH Space Management Policy Board Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under Item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives on ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) ...

  18. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2006-01-01

    DRAFT Agendafor the meeting to be held on Wednesday 8 March 2006At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Proposal for a centralised access control service Report from PH Space Management Policy Board Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Fin...

  19. ACCU MEETING

    CERN Multimedia

    2003-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 December 2003 At 9:15 a.m. in room 60-6-002 1. Chairman's remarks 8. Report from IT division on Computing matters 2. Adoption of the agenda 9. Young Particle Physicists Association 3. Minutes of the previous meeting 10. Reports from ACCU representatives on other committees 4. Matters arising 11. Users' Office news 5. News from the CERN Management 12. Election of the ACCU Chair 6. Report from the new Director-General 13. Any Other Business 7. CERN's 50th anniversary 14. Agenda for the next meeting Anyone wishing to raise any points under item 13 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (716...

  20. ACCU MEETING

    CERN Multimedia

    2003-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 5 March 2003 At 9:15 a.m. in room 60-6-002 1. Chairman's remarks 7. Equipment insurance on site 2. Adoption of the agenda 8. ACCU reporting mechanisms in the different countries 3. Minutes of the previous meeting 9. Reports from ACCU representatives on other committees 4. Matters arising 10. Users' Office news 5. News from the CERN Management 11. Any Other Business 6. Health Insurance news and follow-up of survey 12. Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Norway H. Helstrup (73601) Belgium G. Wil...

  1. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2002-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 6 March 2002 At 9:15 a.m. in the Council Chamber Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Follow-up on Space Management Users' Desktop needs PIE procedures Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark A. Waananen (75941) Finland E. Tuominen (71534) France F. Bauer L. Serin (712...

  2. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2002-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 12 June 2002 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management PIE procedures CERN Cars EP Electronics Advisory Board Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch   ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark A. Waananen (75941) Finland E. Tuominen (71534) France F. Bauer (71247) L. Serin (71143) Germany H. Kroha...

  3. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2002-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 12 June 2002 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management PIE procedures CERN Cars EP Electronics Advisory Board Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch   ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark A. Waananen (75941) Finland E. Tuominen (71534) France F. Bauer (71247) L. Serin (71143) Germany H. Kroha ...

  4. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2004-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 March 2004 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting News from the CERN Management Matters arising The PH Department Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 9 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark P. Hansen (75941) Finland E. Tuominen (71534) France F. Bauer (71247) L. Serin...

  5. ACCU MEETING

    CERN Multimedia

    2003-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 December 2003 At 9:15 a.m. in room 60-6-002 1. Chairman's remarks 8. Report from IT division on Computing matters 2. Adoption of the agenda 9. Young Particle Physicists Association 3. Minutes of the previous meeting 10. Reports from ACCU representatives on other committees 4. Matters arising 11. Users' Office news 5. News from the CERN Management 12. Election of the ACCU Chair 6. Report from the new Director-General 13. Any Other Business 7. CERN's 50th anniversary 14. Agenda for the next meeting Anyone wishing to raise any points under item 13 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Ada...

  6. ACCU Meeting

    CERN Multimedia

    2004-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 March 2004 At 9:15 a.m. in room 60-6-002 1. Chairman's remarks 6. The PH Department 2. Adoption of the agenda 7. Reports from ACCU representatives on other committees 3. Minutes of the previous meeting 8. Users' Office news 4. News from the CERN Management 9. Any Other Business 5. Matters arising 10. Agenda for the next meeting Anyone wishing to raise any points under item 9 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Norway H. Helstrup (73601) Belgium G. Wilquet (74664) Poland Z. Hajduk (75917) Bulgaria R. Tsenov (79573) Portugal P. Bordalo (74704) Czech Republic P. Závada ...

  7. ACCU MEETING

    CERN Multimedia

    2003-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 11 June 2003 At 9:15 a.m. in room 60-6-002 1. Chairman's remarks 7. Reports from ACCU representatives 2. Adoption of the agenda on other committees 3. Minutes of the previous meeting 8. Users' Office news 4. Matters arising 9. Any Other Business 5. News from the CERN Management 10. Agenda for the next meeting 6. Property Protection at CERN Anyone wishing to raise any points under item 9 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Norway H. Helstrup (73601) Belgium G. Wilquet (74664) Poland Z. Hajduk (75917) Bulgaria R. Tsenov (74837) Portugal P. Bordalo (74704) Czech Republic ...

  8. ACCU MEETING

    CERN Multimedia

    2003-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 5 March 2003 At 9:15 a.m. in room 60-6-002 1. Chairman's remarks 7. Equipment insurance on site 2. Adoption of the agenda,8. ACCU reporting mechanisms in the different countries 3. Minutes of the previous meeting9. Reports from ACCU representatives on other committees 4. Matters arising10. Users' Office news 5. News from the CERN Management11. Any Other Business 6. CHIS news and follow-up of survey12. Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661)NorwayH. Helstrup (73601) Belgium G. Wilquet (74664) Poland Z. Hajduk (7591...

  9. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2002-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 11 September 2002 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Health Insurance Questionnaire Host States Relations Service Update on EP Space management Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark A. Waananen (75941) Finland E. Tuominen (71534) France F. Bauer (71247) L. Serin (...

  10. ACCU Meeting

    CERN Multimedia

    2003-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 September 2003 At 9:15 a.m. in room 60-6-002 1. Chairman's remarks 8. Registration plans for portables 2. Adoption of the agenda 9. Reports from ACCU representatives 3. Minutes of the previous meeting on other committees 4. Matters arising 10. Users' Office news 5. News from the CERN Management 11. Any Other Business 6. The Press Office 12. Agenda for the next meeting 7. Equal Opportunities Commission Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): AustriaW. Adam (71661) Norway H. Helstrup (73601) Belgium G. Wilquet (74664) Poland Z. Hajduk (75917) Bulgari...

  11. ACCU Meeting

    CERN Multimedia

    2003-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 September 2003 At 9:15 a.m. in room 60-6-002 1. Chairman's remarks 7. Equal Opportunities Commission 2. Adoption of the agenda 8. Registration plans for portables 3. Minutes of the previous meeting 9. Reports from ACCU representatives on other committees 4. Matters arising 10. Users' Office news 5. News from the CERN Management 11. Any Other Business 6. The Press Office 12. Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Norway H. Helstrup (73601) Belgium G. Wilquet (74664) Poland Z. Hajduk (75917) Bulgar...

  12. ACCU Meeting

    CERN Document Server

    Chris Onions

    2005-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 9 March 2005 At 9:15 a.m. in room 160-1-009 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Purchasing procedures at CERN Reports from ACCU representatives on other committees Users' Office news CERN Clubs Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tsenov (79573) Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finland K. Las...

  13. ACCU Meeting

    CERN Document Server

    Chris Onions

    2004-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 8 September 2004 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management The Visits Service Lifetime of Computer Accounts Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tsenov (79573) Czech Republic P. Závada (75877) Denmark P. Hansen (75941) Finland K. Lassila-Perini (79354) France F. Bauer (...

  14. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2006-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 14 June 2006 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Car sharing pilot project The CERN Document Server : the portal to Open Access Videoconferencing and collaborative tools at CERN Reports from ACCU representatives on other committees Users'Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) ...

  15. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2006-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 14 June 2006 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Car sharing pilot project The CERN Document Server : the portal to Open Access Videoconferencing and collaborative tools at CERN Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (7...

  16. ACCU Meeting

    CERN Document Server

    Chris Onions

    2004-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 8 December 2004 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting The effects of the reorganization of CERN's structure, one year on Matters arising News from the CERN Management Computer Security The new CERN Dosimeter Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tsenov (79573) Czech Republic P. Závada (75877) Denmark P. Hansen (75941) Finl...

  17. ACCU MEETING

    CERN Multimedia

    2006-01-01

    DRAFT Agenda of the meeting to be held on Wednesday 6 September 2006 at 9:15 a.m. in Room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Report on Fellows and Associates Programme Overview of safety at CERN Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under Item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finland K....

  18. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2004-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 9 June 2004 at 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Update on CERN's 50th anniversary celebrations Report from the EPOG (European Particle Physics Outreach Group) Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tzenov (77958) Czech Republic P. Závada (75877) Denmark P. Hansen (75941...

  19. ACCU MEETING

    CERN Multimedia

    2006-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 6 December 2006 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Safety at CERN Car sharing pilot project CERN Public Web Sites and Intranet Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria   Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finl...

  20. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2004-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 8 September 2004 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management The Visits Service Lifetime of Computer Accounts Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tsenov (79573) Czech Republic P. Závada (75877) Denmark P. Hansen (75941) Finland K. Lassila-Perini (79354) France F. Bauer (7...

  1. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2004-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 9 June 2004 at 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Update on CERN's 50th anniversary celebrations Report from the EPOG (European Particle Physics Outreach Group) Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tsenov (79573) Czech Republic P. Závada (75877) Denmark P. Hansen (75941) Finlan...

  2. ACCU Meeting

    CERN Document Server

    Chris Onions

    2005-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 7 December 2005 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Closure of computer accounts upon CERN contract expiry Reports from ACCU representatives on other committees Users' Office news Election of ACCU Chair Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets). Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) ...

  3. ACCU Meeting

    CERN Multimedia

    2006-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 6 December 2006 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Safety at CERN Car sharing pilot project CERN Public Web Sites and Intranet Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria   Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finl...

  4. ACCU MEETING

    CERN Document Server

    2006-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 6 September 2006 at 9:15 a.m. in room 60-6-002 1.     Chairman's remarks 2.     Adoption of the agenda 3.     Minutes of the previous meeting 4.     Matters arising 5.     News from the CERN Management 6.     Report on Fellows and Associates programme 7.     Overview of safety at CERN 8.     Reports from ACCU representatives on other committees 9.     Users' Office news 10.  Any Other Business 11.  Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets):Austria W. Adam  (71661) Belgium G. Wilquet (74664) Bulgaria ...

  5. ACCU Meeting

    CERN Multimedia

    Chris Onions

    2004-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 8 December 2004 At 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting The effects of the reorganization of CERN's structure, one year on Matters arising News from the CERN Management Computer Security The new CERN Dosimeter Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria R. Tsenov (79573) Czech Republic P. Závada (75877) Denmark P. Hansen (7594...

  6. ACCU MEETING

    CERN Multimedia

    PH Department

    2011-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 7 September 2011 at 9:15 a.m. in room 60-6-002   Chairperson's remarks Adoption of the agenda      Minutes of the previous meeting Matters arising       News from the CERN Management Report on services from GS department Report on new CHIS rules Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 9 is invited to send them to the Chairperson in writing or by e-mail to Michael.Hauschild@cern.ch Michael Hauschild (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria M. Jeitler (76307) Belgium C. Vander Velde (Chairperson)...

  7. ACCU MEETING

    CERN Multimedia

    PH Department

    2008-01-01

    DRAFT Agenda for the meeting to be heldon Wednesday 5 March 2008 At 9:15 a.m. in room 60-6-002 Chairman’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management An update on Safety at CERN The CERN Ombudsperson proposal Childcare initiative Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) BelgiumnC. Vander Velde (71539) Bulgaria Czech Republic P. Závada (75877) Denm...

  8. ACCU meeting

    CERN Multimedia

    PH Department

    2008-01-01

    DRAFT Agenda for the meeting to be heldon Wednesday 5 March 2008 At 9:15 a.m. in room 60-6-002 Chairman’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management An update on Safety at CERN The CERN Ombudsperson proposal Childcare initiative Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) BelgiumnC. Vander Velde (71539) Bulgaria Czech Republic P. Závada (75877) Denm...

  9. ACCU MEETING

    CERN Multimedia

    2007-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 12 September 2007 at 9:15 a.m. in room 60-6-002 1.\tChairman’s remarks7.\tCar sharing pilot project 2.\tAdoption of the agenda\t8.\tReports from ACCU representatives on other committees 3.\tMinutes of the previous meeting9.\tUsers’ Office newss 4.\tMatters arising10.\tAny Other Business 5.\tNews from the CERN Management11.\tAgenda for the next meeting 6.\tLogistics and transport at CERN Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria\tW. Adam (71661)NorwayG. Løvhøiden (73176)Belgium\tG. Wilquet (74664)PolandM. Witek (78967)...

  10. ACCU MEETING

    CERN Multimedia

    2007-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 12 September 2007 at 9:15 a.m. in room 60-6-002 1.\tChairman’s remarks6.\tLogistics and transport at CERN2.\tAdoption of the agenda\t7.\tCar sharing pilot project3.\tMinutes of the previous meeting8.\tReports from ACCU representatives on other committees4.\tMatters arising9.\tUsers’ Office newss5.\tNews from the CERN Management10.\tAny Other Business11.\tAgenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria\tW. Adam (71661)NorwayG. Løvhøiden (73176)Belgium\tG. Wilquet (74664)PolandM. Witek (78967)Bulgaria\tPortugalP...

  11. ACCU MEETING

    CERN Multimedia

    2007-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 5 December 2007 at 9:15 a.m. in room 60-6-002 1.\tChairman’s remarks7.\tEmergency Services at CERN 2.\tAdoption of the agenda\t8.\tThe Meyrin Tram project 3.\tMinutes of the previous meeting9.\tReports from ACCU representatives on other committees 4.\tMatters arising10.\tUsers’ Office news 5.\tNews from the CERN Management11.\tElection of ACCU Chair 6. LHC 2008 start-up events 6.\tLogistics and transport at CERN 12.\tAny Other Business 13.\tAgenda for the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Aust...

  12. ACCU Meeting

    CERN Multimedia

    2007-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 7 March 2007 at 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Car-sharing pilot project Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 9 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finland K. Lassila-Perini (79354) France F. Kunne S. La...

  13. ACCU Meeting

    CERN Multimedia

    2007-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 7 March 2007 at 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Car-sharing pilot project Reports from ACCU representatives on other committees Users' Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 9 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finland K. Lassila-Perini (79354) France F. Kunne S. ...

  14. ACCU MEETING

    CERN Multimedia

    Chris Onions

    2007-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 13 June 2007 at 9:15 a.m. in room 60-6-002 Chairman's remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Dosimetry at CERN Status of collaborative tools at CERN Reports from ACCU representatives on other committees Users' Office newss Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilquet (74664) Bulgaria Czech Republic P. Závada (75877) Denmark J.B. Hansen (75941) Finland K. Lassila-Perini (7935...

  15. ACCU MEETING

    CERN Multimedia

    2007-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 13 June 2007 at 9:15 a.m. in room 60-6-002 1.\tChairman’s remarks 6.\tDosimetry at CERN 2.\tAdoption of the agenda 7.\tStatus of collaborative tools at CERN 3.\tMinutes of the previous meeting 8.\tReports from ACCU representatives on other committees 4.\tMatters arising 9.\tUsers’ Office newss 5.\tNews from the CERN Management 10.\tAny Other Business 11.\tAgenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Norway G. Løvhøiden (73176) Belgium G. Wilquet (74664) Poland M. Witek (78967) Bulgaria Portugal...

  16. ACCU meeting

    CERN Multimedia

    2007-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 5 December 2007 At 9:15 a.m. in room 60-6-002 1.\tChairman’s remarks 2.\tAdoption of the agenda 3.\tMinutes of the previous meeting 4.\tMatters arising 5.\tNews from the CERN Management 6.\tLHC 2008 start-up events 7.\tEmergency Services at CERN 8.\tThe Meyrin Tram project 9.\tReports from ACCU representatives on other committees 10.\tUsers’ Office news 11.\tElection of ACCU Chair 12.\tAny Other Business 13.\tAgenda for the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium G. Wilq...

  17. ACCU Meeting

    CERN Multimedia

    PH Department

    2008-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 11 June 2008 At 9:15 a.m. in room 60-6-002 Chairman’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management An update on Safety at CERN Childcare initiative Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria - W. Adam (71661) Belgium - C. Vander Velde (71539) Bulgaria Czech Republic - P. Závada (75877) Denmark - J.B. Hansen...

  18. ACCU MEETING

    CERN Multimedia

    PH Department

    2008-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 11 June 2008 At 9:15 a.m. in Room 60-6-002 1.\tChairman’s remarks 2.\tAdoption of the agenda 3.\tMinutes of the previous meeting 4.\tMatters arising 5.\tNews from the CERN Management 6.\tAn update on safety at CERN 7.\tChildcare initiative 8.\tReports from ACCU representatives on other committees 9.\tUsers’ Office news 10.\tAny Other Business 11.\tAgenda for the next meeting Anyone wishing to raise any points under Item 10 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium C. Vander Velde (71539) Bulgaria Czech Republic P. Závada (75...

  19. ACCU MEETING

    CERN Multimedia

    PH Department

    2008-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 September 2008 At 9:15 a.m. in Room 60-6-002 Chairman’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management An update on Safety at CERN Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 9 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria, W. Adam (71661) Belgium, C. Vander Velde (71539) Bulgaria Czech Republic, P. Závada (75877) Denmark, J.B. Hansen (...

  20. ACCU MEETING

    CERN Multimedia

    PH Department

    2008-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 3 December 2008 at 9:15 a.m. in Room 60-6-002 1.\tChairman’s remarks 2.\tAdoption of the agenda 3.\tMinutes of the previous meeting 4.\tMatters arising 5.\tNews from the CERN Management 6.\tReport from the new Director-General 7.\tReport on the Fellows and Associates programme 8.\tAn update on Safety at CERN 9.\tReports from ACCU representatives on other committees 10.\tUsers’ Office news 11.\tAny Other Business 12.\tAgenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium C. ...

  1. ACCU MEETING

    CERN Multimedia

    PH Department

    2009-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 11 March 2009 At 9:15 a.m. in room 60-6-002 1.\tChairman’s remarks 2.\tAdoption of the agenda 3.\tMinutes of the previous meeting 4.\tMatters arising 5.\tNews from the CERN Management 6.\tThe CERN Press Office 7.\tAn update on Safety at CERN 8.\tThe Burotel project 9.\tReports from ACCU representatives on other committees 10.\tUsers’ Office news 11.\tAny Other Business 12.\tAgenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria G. Walzel () Belgium C. Vander Velde (71539) Bulgaria C...

  2. ACCU MEETING

    CERN Multimedia

    PH Department

    2009-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 11 March 2009 At 9:15 a.m. in room 60-6-002 Chairman’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management The CERN Press Office An update on Safety at CERN The Burotel project Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria G. Walzel () Belgium C. Vander Velde (71539) Bulgaria Czech Republic P. Závada (75877) Denmark...

  3. ACCU Meeting

    CERN Multimedia

    Chris Onions

    DRAFT Agenda for the meeting to be held on Wednesday 9 December 2009 At 9:15 a.m. in Room 60-6-002 Chairman’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Restaurant No. 1 extension An update on Safety at CERN Reports from ACCU representatives on other committees Users’ Office news Election of the ACCU Chair Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria G. Walzel (76592) Belgium C. Vander Velde (71539) Bulgaria Czech Republic P. Záv...

  4. ACCU MEETING

    CERN Multimedia

    PH Department

    2009-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 June 2009At 9:15 a.m. in room 60-6-002 Chairman’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management CERN Social Services User services in GS Department An update on Safety at CERN Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria - G. Walzel (76592) Belgium - C. Vander Velde (71539) Bulgaria Czech Republic - P. Závada (7587...

  5. ACCU MEETING

    CERN Multimedia

    PH Department

    2009-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 9 September 2009 At 9:15 a.m. in room 60-6-002 1.\tChairman’s remarks 2.\tAdoption of the agenda 3.\tMinutes of the previous meeting 4.\tMatters arising 5.\tNews from the CERN Management 6.\tCode of conduct 7.\tEqual Opportunities at CERN 8.\tAn update on safety at CERN 9.\tThe CERN shuttle service 10.\tReports from ACCU representatives on other committees 11.\tUsers’ Office news 12.\tOther business 13.\tAgenda of the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives on ACCU are (CERN internal telephone numbers in brackets): Austria G. Walzel (76592) Belgium C. Vander Velde (71539) Bulgaria Czech Re...

  6. ACCU MEETING

    CERN Multimedia

    PH Department

    2010-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 10 March 2010 At 9:15 a.m. in room 60-6-002 Chairperson’s remarks Adoption of the agenda Minutes of the previous meeting Matters arising News from the CERN Management Report on services from GS department An update on Safety at CERN Reports from ACCU representatives on other committees Users’ Office news Any Other Business Agenda for the next meeting Anyone wishing to raise any points under item 10 is invited to send them to the Chairman in writing or by e-mail to Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives on ACCU are (CERN internal telephone numbers in brackets): Austria G. Walzel (76592) Belgium C. Vander Velde (Chairperson) (71539) Bulgaria Czech Republic S. Nemecek (71144) ...

  7. ACCU MEETING

    CERN Multimedia

    PH Department

    2009-01-01

    DRAFT Agenda for the meeting to be held on Wednesday 9 September 2009 At 9:15 a.m. in room 60-6-002 1.\tChairman’s remarks 2.\tAdoption of the agenda 3.\tMinutes of the previous meeting 4.\tMatters arising 5.\tNews from the CERN Management 6.\tCode of Conduct 7.\tEqual Opportunities at CERN 8.\tAn update on Safety at CERN 9.\tThe CERN shuttle service 10.\tReports from ACCU representatives on other committees 11.\tUsers’ Office news 12.\tAny Other Business 13.\tAgenda for the next meeting Anyone wishing to raise any points under item 12 is invited to send them to the Chairman in writing or by e-mail to mailto:Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria G. Walzel (76592) Belgium C. Vander Velde (71539) Bulgaria Cze...

  8. IN-PACKAGE CHEMISTRY ABSTRACTION

    Energy Technology Data Exchange (ETDEWEB)

    E. Thomas

    2005-07-14

    This report was developed in accordance with the requirements in ''Technical Work Plan for Postclosure Waste Form Modeling'' (BSC 2005 [DIRS 173246]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as a function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model, which uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model, which is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials, and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed (CDSP) waste packages containing high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor diffusing into the waste package, and (2) seepage water entering the waste package as a liquid from the drift. (1) Vapor-Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H{sub 2}O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Liquid-Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package.

  9. Surface chemistry essentials

    CERN Document Server

    Birdi, K S

    2013-01-01

    Surface chemistry plays an important role in everyday life, as the basis for many phenomena as well as technological applications. Common examples range from soap bubbles, foam, and raindrops to cosmetics, paint, adhesives, and pharmaceuticals. Additional areas that rely on surface chemistry include modern nanotechnology, medical diagnostics, and drug delivery. There is extensive literature on this subject, but most chemistry books only devote one or two chapters to it. Surface Chemistry Essentials fills a need for a reference that brings together the fundamental aspects of surface chemistry w

  10. The New Color of Chemistry: Green Chemistry

    Directory of Open Access Journals (Sweden)

    Zuhal GERÇEK

    2012-01-01

    Full Text Available Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provide a solution for this requirement, green chemistry rules and under standings should be primarily taken in the university curriculum and at all educational levels.

  11. Structural transition metal chemistry

    CERN Document Server

    Anderson, K M

    2002-01-01

    This thesis is divided up into five chapters as outlined below. Chapter 1 gives the background to the techniques used in this thesis including X-ray structure determination and ab initio methods. An overview of some recent studies using ab initio methods to study transition metal complexes is also given. Chapter 2 investigates structural trans influence in a number of transition metal and p-block complexes. The database and ab initio studies showed that the classical trans influence model based on Pt(II) chemistry does not always hold. For some systems (eg. d sup 1 sup 0 s sup 0 for Sb sup V and Sn sup I sup V) the cis influence is of similar magnitude to the trans influence. For other systems (d sup 0), the trans influence is not as powerful as usually assumed. Chapter 3 is an investigation into the bridging chloride unit. A database study was performed on three systems (M-CI-M', M-CI...H and M-CI...Li/Na/K). Reaction pathway analysis was carried out for the M-CI-M' case and showed that bond order is not con...

  12. Protonolysis of Dialkyl- and Alkylarylplatinum(II) Complexes and Geometrical Isomerization of the Derived Monoorgano-Solvento Complexes: Clear-Cut Examples of Associative and Dissociative Pathways in Platinum(II) Chemistry.

    Science.gov (United States)

    Romeo, Raffaello; Plutino, Maria Rosaria; Elding, Lars I.

    1997-12-03

    Protonolysis of the complexes cis-[PtR(2)(PEt(3))(2)] (R = Me, Et, Pr(n)(), Bu(n)(), CH(2)C(Me)(3), CH(2)Si(Me)(3)) and cis-[Pt(R)(R')(PEt(3))(2)] (R = Ph, 2-MeC(6)H(4), 2,4,6-Me(3)C(6)H(2); R' = Me) in methanol selectively cleaves one alkyl group, yielding cis-[Pt(R)(PEt(3))(2)(MeOH)](+) and alkanes. The reactions occur as single-stage conversions from the substrate to the product. There is no evidence by UV and by low-temperature (1)H and (31)P NMR spectroscopy for the presence of significant amounts of Pt(II) or Pt(IV) intermediate species. Reactions are first order with respect to complex and proton concentrations and are strongly retarded by steric congestion at the Pt-C bond, varying from k(2) = (2.65 +/- 0.08) x 10(5) M(-)(1) s(-)(1) for R = R' = Et to k(2) = 9.80 +/- 0.44 M(-)(1)s(-)(1) for R = R'= CH(2)Si(Me)(3). Low enthalpies of activation and largely negative volumes of activation are associated with the process. The mechanism involves a rate-determining proton transfer either to the metal-carbon sigma bond (S(E)2 mechanism) or to the metal center (S(E)(oxidative) mechanism), followed by fast extrusion of the alkane and simultaneous blocking of the vacant coordination site by the solvent to generate cis-[Pt(R)(PEt(3))(2)(MeOH)](+) species. The subsequent slower process, cis to trans isomerization of cis-[Pt(R)(PEt(3))(2)(MeOH)](+), is characterized by high values of enthalpies of activation, positive entropies of activation, and largely positive volumes of activation. The reaction is shown to proceed through the dissociative loss of the weakly bonded molecule of solvent and the interconversion of two geometrically distinct T-shaped 14-electron 3-coordinate intermediates. The presence of beta-hydrogens on the residual alkyl chain produces a great acceleration of the rate (R = Me, k(i) = 0.0026 s(-)(1); R = Et, k(i) = 44.9 s(-)(1)) as a consequence of the stabilization of the 3-coordinate [Pt(R)(PEt(3))(2)](+) transition state through an incipient agostic

  13. The 21st century chemistry journal

    OpenAIRE

    Bachrach, Steven M

    1999-01-01

    Internet publication will radically alter how chemists will publish their research in the next century. In this article, we describe two fundamental changes: enhanced chemical publication which allows chemists to publish materials that cannot be published on paper and end-user customization which allows readers to read articles prepared to meet their specifications. These concepts have been implemented within the Internet Journal of Chemistry, a new journal designed to employ the latest techn...

  14. Public meetings

    CERN Multimedia

    Staff Association

    2014-01-01

      MARS 2015 FIVE YEARLY REVIEW CONTRACT POLICY PENSION FUND GENERAL INFORMATION   COME AND BE INFORMED! PUBLIC MEETINGS Friday 3rd October at 10 am Amphi BE, 864-1-D02 Prévessin Friday 3rd October at 2 pm Salle du Conseil / Council Chamber, 503-1-001 (in English) Meyrin Monday 6th October at 10 am Kjell Johnsen Auditorium, 30-7-018 Meyrin Monday 6th October at 2 pm Salle du Conseil / Council Chamber, 503-1-001 Meyrin  

  15. Staff meeting

    CERN Multimedia

    2007-01-01

    Dear Colleagues, 2007 is a very special year for CERN. I would like to review the status of our activities with you, and I invite you to a presentation on Wednesday 27 June 2007 at 3:00 p.m. Main Auditorium (bldg. 500) Closed-circuit transmission of the meeting will be available in the Council Chamber and in the AB Auditorium (Meyrin), the AB Auditorium (Prévessin), the IT Auditorium (bldg. 31) and the AT Auditorium (bldg. 30). Simultaneous translation into English will be available in the Main Auditorium. Robert AYMAR

  16. The New Color of Chemistry: Green Chemistry

    OpenAIRE

    Zuhal GERÇEK

    2012-01-01

    Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provid...

  17. Nitrogen Compounds in Radiation Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Sims, H.E. [NNL Sellafield (United Kingdom); Dey, G.R. [Radiation and Photochemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Vaudey, C.E.; Peaucelle, C. [Institut de Physique Nucleaire de Lyon - IPNL, 69 - Lyon (France); Boucher, J.L. [Lab. de Chimie et Biochimie Pharmacologiques et Toxicologiques, UMR 8601 CNRS 45 rue des Saints Peres, 75270 Paris cedex 06, Univ Paris 5, 75 (France); Toulhoat, N. [Institut de Physique Nucleaire de Lyon (France); Commissariat a l' Energie Atomique CEA/DEN, Centre de Saclay (France); Bererd, N. [Institut de Physique Nucleaire de Lyon (France); IUT Departement Chimie, Universite Claude Bernard Lyon 1 (France); Koppenol, W.H. [Department of Chemistry and Applied Biosciences, ETH Zurich (Switzerland); Janata, E. [Helmholtz-Zentrum fuer Materialien und Energie, Solar Energy Research, Berlin (Germany); Dauvois, V.; Durand, D.; Legand, S.; Roujou, J.L.; Doizi, D.; Dannoux, A.; Lamouroux, C. [Laboratoire de Speciation des Radionucleides et des Molecules, DEN/DPC/Service d' Etude du Comportement des Radionucleides, CEA Saclay, 91 - Gif sur yvette (France)

    2009-07-01

    Water radiolysis in presence of N{sub 2} is probably the topic the most controversy in the field of water radiolysis. It still exists a strong discrepancy between the different reports of ammonia formation by water radiolysis in presence of N{sub 2} and moreover in absence of oxygen there is no agreement on the formation or not of nitrogen oxide like NO{sub 2}- and NO{sub 3}-. These discrepancies come from multiple sources: - the complexity of the reaction mechanisms where nitrogen is involved - the experimental difficulties - and, the irradiation conditions. The aim of the workshop is to capitalize the knowledge needed to go further in simulations and understanding the problems caused (or not) by the presence of nitrogen / water in the environment of radioactive materials. Implications are evident in terms of corrosion, understanding of biological systems and atmospheric chemistry under radiation. Topics covered include experimental and theoretical approaches, application and fundamental researches: - Nitrate and Ammonia in radiation chemistry in nuclear cycle; - NOx in biological systems and atmospheric chemistry; - Formation of Nitrogen compounds in Nuclear installations; - Nitrogen in future power plant projects (Gen4, ITER...) and large particle accelerators. This document gathers the transparencies available for 7 of the presentations given at this workshop. These are: - H.E SIMS: 'Radiation Chemistry of Nitrogen Compounds in Nuclear Power Plant'; - G.R. DEY: 'Nitrogen Compounds Formation in the Radiolysis of Aqueous Solutions'; - C.E. VAUDEY et al.: 'Radiolytic corrosion of nuclear graphite studied with the dedicated gas irradiation cell of IPNL'; - J.L. BOUCHER: 'Roles and biosynthesis of NO in eukaryotes and prokaryotes'; - W.H. KOPPENOL: 'Chemistry of NOx'; - E. JANATA: 'Yield of OH in N{sub 2}O saturated aqueous solution'; - V. DAUVOIS: 'Analytical strategy for the study of radiolysis gases'

  18. Patterns in Organometallic Chemistry with Application in Organic Synthesis.

    Science.gov (United States)

    Schwartz, Jeffrey; Labinger, Jay A.

    1980-01-01

    Of interest in this discussion of organometallic complexes are stoichiometric or catalytic reagents for organic synthesis in the complex transformations observed during synthesis for transition metal organometallic complexes. Detailed are general reaction types from which the chemistry or many transition metal organometallic complexes can be…

  19. ACCU MEETING

    CERN Multimedia

    PH Department

    2008-01-01

    DRAFT Agenda for the meetingto be held on Wednesday 3 December 2008 at 9:15 a.m.in Room 60-6-002 1.\tChairman’s remarks 2.\tAdoption of the agenda 3.\tMinutes of the previous meeting 4.\tMatters arising 5.\tNews from the CERN Management 6.\tReport from the new Director-General 7.\tReport on the Fellows and Associates programme 8.\tAn update on Safety at CERN 9.\tReports from ACCU representatives on other committees 10.\tUsers’ Office news 11.\tAny Other Business 12.\tAgenda for the next meeting Anyone wishing to raise any points under item 11 is invited to send them to the Chairman in writing or by e-mail to Christopher.Onions@cern.ch Chris Onions (Secretary) ACCU is the forum for discussion between the CERN Management and the representatives of CERN Users to review the practical means taken by CERN for the work of Users of the Laboratory. The User Representatives to ACCU are (CERN internal telephone numbers in brackets): Austria W. Adam (71661) Belgium C. Va...

  20. Commentary: Reforming the General Chemistry Textbook

    Science.gov (United States)

    Gillespie, Ronald G.

    1997-05-01

    Most of use who teach chemistry want students to understand what we teach them. But many students, perhaps most, do not try to understand. Even if they set out trying to understand they usually soon conclude that it is too difficult, at least in the time they have available, and they resort, like the others, to learning the material. By learning they mean memorizingnames of substances, formulas, definitions of oxidation and reduction, shapes of orbitals, recipes for assigning oxidation numbers and doing pH calculations, etc., etc. Most students do not particularly object to doing this because it is what they did in high school and is what it means to study. Many will object to being expected to understand, as they find it easier to memorize and most of them have little understanding of what it means to understand. Surprising as it may seem to us, they see chemistry as very abstract, very difficult, and unrelated to real life. But this is perhaps not so surprising if we remember that for these students, chemistry consists of a large amount of apparently unrelated, irrelevant, and useless material that they have memorized rather than understood! Their main objective is to pass the course and get on to something they consider more interesting and more useful. They take from the course very little of value in other courses or in later life and little, if any, understanding of what chemistry is really aboutmerely a conviction that they will never understand it. Over many years I have noticed that when I meet people socially and reveal that I am a professor of chemistry, they are amazed. How could an otherwise normal-appearing sort of guy possibly understand that stuff? They often admit, somewhat apologetically, that chemistry was their worst subject at high school or university or that it was the most difficult of all the subjects they took. Why do I rarely meet anyone who tells me chemistry was fascinating or exciting, or at least interesting? Why do most students find

  1. Bioscience methodologies in physical chemistry an engineering and molecular approach

    CERN Document Server

    D'Amore, Alberto

    2013-01-01

    The field of bioscience methodologies in physical chemistry stands at the intersection of the power and generality of classical and quantum physics with the minute molecular complexity of chemistry and biology. This book provides an application of physical principles in explaining and rationalizing chemical and biological phenomena. It does not stick to the classical topics that are conventionally considered as part of physical chemistry; instead it presents principles deciphered from a modern point of view, which is the strength of this book.

  2. Parallel computing in atmospheric chemistry models

    Energy Technology Data Exchange (ETDEWEB)

    Rotman, D. [Lawrence Livermore National Lab., CA (United States). Atmospheric Sciences Div.

    1996-02-01

    Studies of atmospheric chemistry are of high scientific interest, involve computations that are complex and intense, and require enormous amounts of I/O. Current supercomputer computational capabilities are limiting the studies of stratospheric and tropospheric chemistry and will certainly not be able to handle the upcoming coupled chemistry/climate models. To enable such calculations, the authors have developed a computing framework that allows computations on a wide range of computational platforms, including massively parallel machines. Because of the fast paced changes in this field, the modeling framework and scientific modules have been developed to be highly portable and efficient. Here, the authors present the important features of the framework and focus on the atmospheric chemistry module, named IMPACT, and its capabilities. Applications of IMPACT to aircraft studies will be presented.

  3. Coordination Chemistry of 2,2'-Bipyridyl- and 2,2':6',2″-Terpyridyl-Substituted BEDT-TTFs: Formation of a Supramolecular Capsule Motif by the Iron(II) Tris Complex of 2,2'-Bipyridine-4-thiomethyl-BEDT-TTF.

    Science.gov (United States)

    Wang, Qiang; Martin, Lee; Blake, Alexander J; Day, Peter; Akutsu, Hiroki; Wallis, John D

    2016-09-01

    Molecules of tris(2,2'-bipyridine-4-thiomethyl-BEDT-TTF)iron(II) (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene) assemble in pairs to form a novel supramolecular capsular structure in the solid state. Three BEDT-TTF residues from one complex lie in the three grooves between coordinated bipyridines of the other complex, and vice versa, to form a capsule with 3-fold rotational symmetry and an internal volume of ca. 160 Å(3). Further aspects of the coordination chemistry of this ligand, its 6-substituted isomer, and the 2,2':6'2″-terpyridyl-4'-thiomethyl-BEDT-TTF analogue are described.

  4. Meeting Venus

    Science.gov (United States)

    Sterken, Christiaan; Aspaas, Per Pippin

    2013-06-01

    On 2-3 June 2012, the University of Tromsoe hosted a conference about the cultural and scientific history of the transits of Venus. The conference took place in Tromsoe for two very specific reasons. First and foremost, the last transit of Venus of this century lent itself to be observed on the disc of the Midnight Sun in this part of Europe during the night of 5 to 6 June 2012. Second, several Venus transit expeditions in this region were central in the global enterprise of measuring the scale of the solar system in the eighteenth century. The site of the conference was the Nordnorsk Vitensenter (Science Centre of Northern Norway), which is located at the campus of the University of Tromsoe. After the conference, participants were invited to either stay in Tromsoe until the midnight of 5-6 June, or take part in a Venus transit voyage in Finnmark, during which the historical sites Vardoe, Hammerfest, and the North Cape were to be visited. The post-conference program culminated with the participants observing the transit of Venus in or near Tromsoe, Vardoe and even from a plane near Alta. These Proceedings contain a selection of the lectures delivered on 2-3 June 2012, and also a narrative description of the transit viewing from Tromsoe, Vardoe and Alta. The title of the book, Meeting Venus, refers the title of a play by the Hungarian film director, screenwriter and opera director Istvan Szabo (1938-). The autobiographical movie Meeting Venus (1991) directed by him is based on his experience directing Tannhauser at the Paris Opera in 1984. The movie brings the story of an imaginary international opera company that encounters a never ending series of difficulties and pitfalls that symbolise the challenges of any multicultural and international endeavour. As is evident from the many papers presented in this book, Meeting Venus not only contains the epic tales of the transits of the seventeenth, eighteenth and nineteenth centuries, it also covers the conference

  5. Orbital interactions in chemistry

    CERN Document Server

    Albright, Thomas A; Whangbo, Myung-Hwan

    2013-01-01

    Explains the underlying structure that unites all disciplines in chemistry Now in its second edition, this book explores organic, organometallic, inorganic, solid state, and materials chemistry, demonstrating how common molecular orbital situations arise throughout the whole chemical spectrum. The authors explore the relationships that enable readers to grasp the theory that underlies and connects traditional fields of study within chemistry, thereby providing a conceptual framework with which to think about chemical structure and reactivity problems. Orbital Interactions

  6. Public meetings

    CERN Multimedia

    Staff Association

    2013-01-01

    MARS SURVEY 5YR 2015 GENERAL INFORMATION ELECTIONS 2013   COME AND BE INFORMED! Public meetings Tuesday 1st Oct. 10 am Amphi IT, 31-3-004 Meyrin Tuesday 1st Oct. 2 pm Council Chamber, 503-1-001 Meyrin Friday 4 Oct. 10 am Amphi BE, 864-1-D02 Prévessin Monday 7 Oct. 2 pm Council Chamber, 503-1-001 (in English) Meyrin Tuesday 8 Oct. 10 am Amphi Kjell Johnsen, 30-7-018 Meyrin   Overview of the topics to be discussed Recognition of Merit – MARS Outcome of last exercise 2007 to 2013: lessons learned Survey: five-yearly review, give us your opinion General information CVI 2014 Voluntary programmes (PRP, SLS) Elections 2013 Renewal of the Staff Council 2014 - 2015  

  7. Group theory and chemistry

    CERN Document Server

    Bishop, David M

    1993-01-01

    Group theoretical principles are an integral part of modern chemistry. Not only do they help account for a wide variety of chemical phenomena, they simplify quantum chemical calculations. Indeed, knowledge of their application to chemical problems is essential for students of chemistry. This complete, self-contained study, written for advanced undergraduate-level and graduate-level chemistry students, clearly and concisely introduces the subject of group theory and demonstrates its application to chemical problems.To assist chemistry students with the mathematics involved, Professor Bishop ha

  8. Green Chemistry Pedagogy

    Science.gov (United States)

    Kolopajlo, Larry

    2017-02-01

    This chapter attempts to show how the practice of chemistry teaching and learning is enriched by the incorporation of green chemistry (GC) into lectures and labs. To support this viewpoint, evidence from a wide range of published papers serve as a cogent argument that GC attracts and engages both science and nonscience students, enhances chemistry content knowledge, and improves the image of the field, while preparing the world for a sustainable future. Published pedagogy associated with green and sustainable chemistry is critically reviewed and discussed.

  9. Advances in quantum chemistry

    CERN Document Server

    Sabin, John R

    2013-01-01

    Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features

  10. Science Update: Analytical Chemistry.

    Science.gov (United States)

    Worthy, Ward

    1980-01-01

    Briefly discusses new instrumentation in the field of analytical chemistry. Advances in liquid chromatography, photoacoustic spectroscopy, the use of lasers, and mass spectrometry are also discussed. (CS)

  11. Molecular Modeling and Computational Chemistry at Humboldt State University.

    Science.gov (United States)

    Paselk, Richard A.; Zoellner, Robert W.

    2002-01-01

    Describes a molecular modeling and computational chemistry (MM&CC) facility for undergraduate instruction and research at Humboldt State University. This facility complex allows the introduction of MM&CC throughout the chemistry curriculum with tailored experiments in general, organic, and inorganic courses as well as a new molecular modeling…

  12. PREFACE: Statistical Physics of Complex Fluids

    Science.gov (United States)

    Golestanian, R.; Khajehpour, M. R. H.; Kolahchi, M. R.; Rouhani, S.

    2005-04-01

    The field of complex fluids is a rapidly developing, highly interdisciplinary field that brings together people from a plethora of backgrounds such as mechanical engineering, chemical engineering, materials science, applied mathematics, physics, chemistry and biology. In this melting pot of science, the traditional boundaries of various scientific disciplines have been set aside. It is this very property of the field that has guaranteed its richness and prosperity since the final decade of the 20th century and into the 21st. The C3 Commission of the International Union of Pure and Applied Physics (IUPAP), which is the commission for statistical physics that organizes the international STATPHYS conferences, encourages various, more focused, satellite meetings to complement the main event. For the STATPHYS22 conference in Bangalore (July 2004), Iran was recognized by the STATPHYS22 organizers as suitable to host such a satellite meeting and the Institute for Advanced Studies in Basic Sciences (IASBS) was chosen to be the site of this meeting. It was decided to organize a meeting in the field of complex fluids, which is a fairly developed field in Iran. This international meeting, and an accompanying summer school, were intended to boost international connections for both the research groups working in Iran, and several other groups working in the Middle East, South Asia and North Africa. The meeting, entitled `Statistical Physics of Complex Fluids' was held at the Institute for Advanced Studies in Basic Sciences (IASBS) in Zanjan, Iran, from 27 June to 1 July 2004. The main topics discussed at the meeting included: biological statistical physics, wetting and microfluidics, transport in complex media, soft and granular matter, and rheology of complex fluids. At this meeting, 22 invited lectures by eminent scientists were attended by 107 participants from different countries. The poster session consisted of 45 presentations which, in addition to the main topics of the

  13. Molecular dynamics for irradiation driven chemistry

    DEFF Research Database (Denmark)

    Sushko, Gennady B.; Solov'yov, Ilia A.; Solov'yov, Andrey V.

    2016-01-01

    that describe the classical MD of complex molecular systems under irradiation. The proposed irradiation driven molecular dynamics (IDMD) methodology is designed for the molecular level description of the irradiation driven chemistry. The IDMD approach is implemented into the MBN Explorer software package...... capable to operate with a large library of classical potentials, many-body force fields and their combinations. IDMD opens a broad range of possibilities for modelling of irradiation driven modifications and chemistry of complex molecular systems ranging from radiotherapy cancer treatments to the modern...... technologies such as focused electron beam deposition (FEBID). As an example, the new methodology is applied for studying the irradiation driven chemistry caused by FEBID of tungsten hexacarbonyl W(CO)6 precursor molecules on a hydroxylated SiO2 surface. It is demonstrated that knowing the interaction...

  14. Photoredox Catalysis in Organic Chemistry.

    Science.gov (United States)

    Shaw, Megan H; Twilton, Jack; MacMillan, David W C

    2016-08-19

    In recent years, photoredox catalysis has come to the forefront in organic chemistry as a powerful strategy for the activation of small molecules. In a general sense, these approaches rely on the ability of metal complexes and organic dyes to convert visible light into chemical energy by engaging in single-electron transfer with organic substrates, thereby generating reactive intermediates. In this Perspective, we highlight the unique ability of photoredox catalysis to expedite the development of completely new reaction mechanisms, with particular emphasis placed on multicatalytic strategies that enable the construction of challenging carbon-carbon and carbon-heteroatom bonds.

  15. Organic chemistry of elemental phosphorus

    Energy Technology Data Exchange (ETDEWEB)

    Milyukov, V A; Budnikova, Yulia H; Sinyashin, Oleg G [A.E. Arbuzov Institute of Organic and Physical Chemistry, Kazan Scientific Centre of the Russian Academy of Sciences, Kazan (Russian Federation)

    2005-09-30

    The principal achievements and the modern trends in the development of the chemistry of elemental phosphorus are analysed, described systematically and generalised. The possibilities and advantages of the preparation of organophosphorus compounds directly from white phosphorus are demonstrated. Attention is focused on the activation and transformation of elemental phosphorus in the coordination sphere of transition metal complexes. The mechanisms of the reactions of white phosphorus with nucleophilic and electrophilic reagents are discussed. Electrochemical approaches to the synthesis of organic phosphorus derivatives based on white phosphorus are considered.

  16. Advances in high temperature chemistry

    CERN Document Server

    Eyring, Leroy

    1969-01-01

    Advances in High Temperature Chemistry, Volume 2 covers the advances in the knowledge of the high temperature behavior of materials and the complex and unfamiliar characteristics of matter at high temperature. The book discusses the dissociation energies and free energy functions of gaseous monoxides; the matrix-isolation technique applied to high temperature molecules; and the main features, the techniques for the production, detection, and diagnosis, and the applications of molecular beams in high temperatures. The text also describes the chemical research in streaming thermal plasmas, as w

  17. Photoredox Catalysis in Organic Chemistry

    Science.gov (United States)

    2016-01-01

    In recent years, photoredox catalysis has come to the forefront in organic chemistry as a powerful strategy for the activation of small molecules. In a general sense, these approaches rely on the ability of metal complexes and organic dyes to convert visible light into chemical energy by engaging in single-electron transfer with organic substrates, thereby generating reactive intermediates. In this Perspective, we highlight the unique ability of photoredox catalysis to expedite the development of completely new reaction mechanisms, with particular emphasis placed on multicatalytic strategies that enable the construction of challenging carbon–carbon and carbon–heteroatom bonds. PMID:27477076

  18. Photocytotoxic lanthanide complexes

    Indian Academy of Sciences (India)

    Akhtar Hussain; Akhil R Chakravarty

    2012-11-01

    Lanthanide complexes have recently received considerable attention in the field of therapeutic and diagnostic medicines. Among many applications of lanthanides, gadolinium complexes are used as magnetic resonance imaging (MRI) contrast agents in clinical radiology and luminescent lanthanides for bioanalysis, imaging and sensing. The chemistry of photoactive lanthanide complexes showing biological applications is of recent origin. Photodynamic therapy (PDT) is a non-invasive treatment modality of cancer using a photosensitizer drug and light. This review primarily focuses on different aspects of the chemistry of lanthanide complexes showing photoactivated DNA cleavage activity and cytotoxicity in cancer cells. Macrocyclic texaphyrin-lanthanide complexes are known to show photocytotoxicity with the PDT effect in near-IR light. Very recently, non-macrocyclic lanthanide complexes are reported to show photocytotoxicity in cancer cells. Attempts have been made in this perspective article to review and highlight the photocytotoxic behaviour of various lanthanide complexes for their potential photochemotherapeutic applications.

  19. Stratospheric General Circulation with Chemistry Model (SGCCM)

    Science.gov (United States)

    Rood, Richard B.; Douglass, Anne R.; Geller, Marvin A.; Kaye, Jack A.; Nielsen, J. Eric; Rosenfield, Joan E.; Stolarski, Richard S.

    1990-01-01

    In the past two years constituent transport and chemistry experiments have been performed using both simple single constituent models and more complex reservoir species models. Winds for these experiments have been taken from the data assimilation effort, Stratospheric Data Analysis System (STRATAN).

  20. Chemistry Education: Ten Facets to Shape Us

    Science.gov (United States)

    Talanquer, Vicente

    2013-01-01

    The chemistry knowledge that we want our students to develop is rich, complex, and multifaceted. However, some teachers and instructors at the secondary school and college levels approach it in rather rigid and unidimensional ways. The central goal of this contribution is to describe and discuss 10 different complementary perspectives or…

  1. Hydrated Cations in the General Chemistry Course.

    Science.gov (United States)

    Kauffman, George B.; Baxter, John F., Jr.

    1981-01-01

    Presents selected information regarding the descriptive chemistry of the common metal ions and their compounds, including the concepts of process of solution, polar molecules, ionic size and charge, complex ions, coordination number, and the Bronsted-Lowry acid-base theory. (CS)

  2. Chemistry in Microfluidic Channels

    Science.gov (United States)

    Chia, Matthew C.; Sweeney, Christina M.; Odom, Teri W.

    2011-01-01

    General chemistry introduces principles such as acid-base chemistry, mixing, and precipitation that are usually demonstrated in bulk solutions. In this laboratory experiment, we describe how chemical reactions can be performed in a microfluidic channel to show advanced concepts such as laminar fluid flow and controlled precipitation. Three sets of…

  3. Exercises in Computational Chemistry

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16).......A selection of HyperChem© PC-exercises in computational chemistry. Answers to most questions are appended (Roskilde University 2014-16)....

  4. Physical Chemistry of Molecular

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Established in 2009, the group consists of six researchers and more than 70 research assistants and graduate students from the CAS Key Laboratory of Molecular Nanostructures and Nanotechnologies at the CAS Institute of Chemistry.Its research focuses on the physical chemistry involved in molecular assembly, molecular nanostructures, functional nanomaterials and conceptual nano-devices.

  5. The Breath of Chemistry

    DEFF Research Database (Denmark)

    Josephsen, Jens

    The present preliminary text is a short thematic presentation in biological inorganic chemistry meant to illustrate general and inorganic (especially coordination) chemistry in biochemistry. The emphasis is on molecular models to explain features of the complicated mechanisms essential to breathing...

  6. Bioorganic and bioinorganic chemistry.

    Science.gov (United States)

    Constable, Edwin C; Housecroft, Catherine E; Creus, Marc; Gademann, Karl; Giese, Bernd; Ward, Thomas R; Woggon, Wolf D; Chougnet, Antoinette

    2010-01-01

    The interdisciplinary projects in bioinorganic and bioorganic chemistry of the Department of Chemistry, University of Basel led to the preparation of new systems that mimic biologically important processes and to the discovery of compounds from natural sources which are very promising with respect to medical applications. The advances in these areas are reported here.

  7. Mathematics and Chemistry

    Science.gov (United States)

    Henson, R.; Stumbles, A.

    1977-01-01

    The relationship between mathematics and chemistry has been changing rapidly in recent years. Some chemistry teachers have experienced difficulties in their teaching with the introduction of modern mathematics in the schools. Some suggestions for reinforcing the concepts and language of modern mathematics are put forth. (Author/MA)

  8. Chemistry of americium

    Energy Technology Data Exchange (ETDEWEB)

    Schulz, W.W.

    1976-01-01

    Essential features of the descriptive chemistry of americium are reviewed. Chapter titles are: discovery, atomic and nuclear properties, collateral reading, production and uses, chemistry in aqueous solution, metal, alloys, and compounds, and, recovery, separation, purification. Author and subject indexes are included. (JCB)

  9. Public meeting

    CERN Multimedia

    Staff Association

    2015-01-01

    Last Monday at 9 a.m. the Council Chamber was full, with several people standing, for the public meeting of the Staff Association. Simultaneously, many of our colleagues followed the presentations in the Amphitheatre in Prévessin. We would like to thank all of you for the interest you have shown and for your feedback. In the introduction we explained how the Staff Association represents the staff in its discussions with Management and Member States, and how the staff itself defined, by its participation in the 2013 staff survey, the priority assigned to various points related to the employment conditions. The position of the Staff Association regarding the new contract policy, to be implemented as of 31 March 2015 after approval by Council, was stated. Then, in the framework of the 2015 five-yearly review, the general approach that we would like to see for the new career structure, was explained. Concerning diversity, based on what we know about the situation in other international organiza...

  10. Fruitful meeting

    CERN Document Server

    Mike Lamont

    2010-01-01

    The annual meeting for the LHC Performance Workshop was held in Chamonix from 25 to 29 January 2010 in the Centre de Congrès Le Majestic. The Workshop focused on how to reach the maximum operating energy.   The LHC Performance Workshop took place between 25 and 29 January 2010 in a rather chilly Chamonix. Following the successful start of beam commissioning last year, there remain a number of important questions about the near future of the machine. Topics discussed included the maximum operational energy that will be possible in 2010 and the steps need to go above the planned 2010 start-up energy of 3.5 TeV. Of particular importance were the required splice and magnet consolidation measures that would be demanded by an increase above this energy.  The energy in the magnets and beams will always represent a considerable threat, and the possible impact of an incident and the potential measures required to speed up a recovery were put on the table. Safety is critical and there were...

  11. 1st Joint European Conference on Therapeutic Targets and Medicinal Chemistry (TTMC 2015).

    Science.gov (United States)

    Le Borgne, Marc; Haidar, Samer; Duval, Olivier; Wünsch, Bernhard; Jose, Joachim

    2015-12-26

    The European Conference on Therapeutic Targets and Medicinal Chemistry is a new two-day meeting on drug discovery that is focused on therapeutic targets and the use of tools to explore all fields of drug discovery and drug design such as molecular modelling, bioorganic chemistry, NMR studies, fragment screening, in vitro assays, in vivo assays, structure activity relationships, autodisplay. Abstracts of keynote lectures, plenary lectures, junior lectures, flash presentations, and posters presented during the meeting are collected in this report.

  12. In-Package Chemistry Abstraction

    Energy Technology Data Exchange (ETDEWEB)

    E. Thomas

    2004-11-09

    This report was developed in accordance with the requirements in ''Technical Work Plan for: Regulatory Integration Modeling and Analysis of the Waste Form and Waste Package'' (BSC 2004 [DIRS 171583]). The purpose of the in-package chemistry model is to predict the bulk chemistry inside of a breached waste package and to provide simplified expressions of that chemistry as function of time after breach to Total Systems Performance Assessment for the License Application (TSPA-LA). The scope of this report is to describe the development and validation of the in-package chemistry model. The in-package model is a combination of two models, a batch reactor model that uses the EQ3/6 geochemistry-modeling tool, and a surface complexation model that is applied to the results of the batch reactor model. The batch reactor model considers chemical interactions of water with the waste package materials and the waste form for commercial spent nuclear fuel (CSNF) waste packages and codisposed waste packages that contain both high-level waste glass (HLWG) and DOE spent fuel. The surface complexation model includes the impact of fluid-surface interactions (i.e., surface complexation) on the resulting fluid composition. The model examines two types of water influx: (1) the condensation of water vapor that diffuses into the waste package, and (2) seepage water that enters the waste package from the drift as a liquid. (1) Vapor Influx Case: The condensation of vapor onto the waste package internals is simulated as pure H2O and enters at a rate determined by the water vapor pressure for representative temperature and relative humidity conditions. (2) Water Influx Case: The water entering a waste package from the drift is simulated as typical groundwater and enters at a rate determined by the amount of seepage available to flow through openings in a breached waste package. TSPA-LA uses the vapor influx case for the nominal scenario for simulations where the waste

  13. Exploring the Information Literacy Needs and Values of High School Chemistry Teachers

    Science.gov (United States)

    Zane, Marci; Tucci, Valerie Karvey

    2016-01-01

    To meet the information literacy (IL) needs of chemistry students, The College of New Jersey's (TCNJ) Library and Chemistry Departments have created a three-year seminar with a strong IL component. The program focuses on IL skills necessary for success in industry and graduate or professional education, but may lack features specific to those…

  14. One hundred years of the Division of Agricultural and Food Chemistry

    Science.gov (United States)

    The Division of Agricultural and Food Chemistry (AGFD)of the American Chemical Society was 100 years old in 2008. ACS grouped papers into sections at its national meetings starting in 1904, including one dealing with agricultural, biological, and sanitary chemistry. This section became AGFD on Dec...

  15. Expanding coordination chemistry from protein to protein assembly.

    Science.gov (United States)

    Sanghamitra, Nusrat J M; Ueno, Takafumi

    2013-05-14

    Bioinorganic chemistry is of growing importance in the fields of nanomaterial science and biotechnology. Coordination of metals by biological systems is a crucial step in intricate enzymatic reactions such as photosynthesis, nitrogen fixation and biomineralization. Although such systems employ protein assemblies as molecular scaffolds, the important roles of protein assemblies in coordination chemistry have not been systematically investigated and characterized. Many researchers are joining the field of bioinorganic chemistry to investigate the inorganic chemistry of protein assemblies. This area is emerging as an important next-generation research field in bioinorganic chemistry. This article reviews recent progress in rational design of protein assemblies in coordination chemistry for integration of catalytic reactions using metal complexes, preparation of mineral biomimetics, and mechanistic investigations of biomineralization processes with protein assemblies. The unique chemical properties of protein assemblies in the form of cages, tubes, and crystals are described in this review.

  16. A comparison of LMC and SDL complexity measures on binomial distributions

    Science.gov (United States)

    Piqueira, José Roberto C.

    2016-02-01

    The concept of complexity has been widely discussed in the last forty years, with a lot of thinking contributions coming from all areas of the human knowledge, including Philosophy, Linguistics, History, Biology, Physics, Chemistry and many others, with mathematicians trying to give a rigorous view of it. In this sense, thermodynamics meets information theory and, by using the entropy definition, López-Ruiz, Mancini and Calbet proposed a definition for complexity that is referred as LMC measure. Shiner, Davison and Landsberg, by slightly changing the LMC definition, proposed the SDL measure and the both, LMC and SDL, are satisfactory to measure complexity for a lot of problems. Here, SDL and LMC measures are applied to the case of a binomial probability distribution, trying to clarify how the length of the data set implies complexity and how the success probability of the repeated trials determines how complex the whole set is.

  17. Annual Report 1984. Chemistry Department

    DEFF Research Database (Denmark)

    Funck, Jytte; Nielsen, Ole John

    This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry, an......, analytical- and organic chemistry, environmental chemistry, polymer chemistry, geochemistry and waste disposal, radical chemistry, positron annihilation, mineral processing, and general.......This report contains a brief survey of the main activities in the Chemistry Department. All articles and reports published and lectures given in 1984 are presented. The facilities and equipment are mentioned briefly. The activities are divided into the following groups: radioisotope chemistry...

  18. Let Students Derive, by Themselves, Two-Dimensional Atomic and Molecular Quantum Chemistry from Scratch

    Science.gov (United States)

    Ge, Yingbin

    2016-01-01

    Hands-on exercises are designed for undergraduate physical chemistry students to derive two-dimensional quantum chemistry from scratch for the H atom and H[subscript 2] molecule, both in the ground state and excited states. By reducing the mathematical complexity of the traditional quantum chemistry teaching, these exercises can be completed…

  19. 78 FR 76101 - Meetings

    Science.gov (United States)

    2013-12-16

    ... regarding the meetings, please contact David Capozzi, Executive Director, (202) 272- 0010 (voice); (202) 272...; Information and Communications Technologies; Classroom Acoustics; Emergency Transportable Housing; Passenger... sign language interpreters will be available at the Board meeting and committee meetings....

  20. 75 FR 66061 - Meetings

    Science.gov (United States)

    2010-10-27

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  1. 76 FR 37062 - Meetings

    Science.gov (United States)

    2011-06-24

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  2. 78 FR 12715 - Meetings

    Science.gov (United States)

    2013-02-25

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  3. 76 FR 68127 - Meetings

    Science.gov (United States)

    2011-11-03

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular Board meeting in Washington, DC, Wednesday, November...

  4. 77 FR 7126 - Meetings

    Science.gov (United States)

    2012-02-10

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  5. 77 FR 36479 - Meetings

    Science.gov (United States)

    2012-06-19

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  6. 76 FR 21702 - Meetings

    Science.gov (United States)

    2011-04-18

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  7. 75 FR 13075 - Meetings

    Science.gov (United States)

    2010-03-18

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  8. 77 FR 74827 - Meetings

    Science.gov (United States)

    2012-12-18

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  9. 76 FR 78611 - Meetings

    Science.gov (United States)

    2011-12-19

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  10. 75 FR 80455 - Meetings

    Science.gov (United States)

    2010-12-22

    ... rules that are applicable to the public. Notices of hearings #0;and investigations, committee meetings...; ] ARCHITECTURAL AND TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and...

  11. 75 FR 22100 - Meetings

    Science.gov (United States)

    2010-04-27

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. ] SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  12. 77 FR 51513 - Meetings

    Science.gov (United States)

    2012-08-24

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  13. 76 FR 10557 - Meetings

    Science.gov (United States)

    2011-02-25

    ... TRANSPORTATION BARRIERS COMPLIANCE BOARD Meetings AGENCY: Architectural and Transportation Barriers Compliance Board. ACTION: Notice of meetings. SUMMARY: The Architectural and Transportation Barriers Compliance Board (Access Board) plans to hold its regular committee and Board meetings in Washington, DC,...

  14. Gas phase ion chemistry

    CERN Document Server

    Bowers, Michael T

    1979-01-01

    Gas Phase Ion Chemistry, Volume 1 covers papers on the advances of gas phase ion chemistry. The book discusses the advances in flow tubes and the measurement of ion-molecule rate coefficients and product distributions; the ion chemistry of the earth's atmosphere; and the classical ion-molecule collision theory. The text also describes statistical methods in reaction dynamics; the state selection by photoion-photoelectron coincidence; and the effects of temperature and pressure in the kinetics of ion-molecule reactions. The energy distribution in the unimolecular decomposition of ions, as well

  15. Mathematics for physical chemistry

    CERN Document Server

    Mortimer, Robert G

    2013-01-01

    Mathematics for Physical Chemistry is the ideal supplementary text for practicing chemists and students who want to sharpen their mathematics skills while enrolled in general through physical chemistry courses. This book specifically emphasizes the use of mathematics in the context of physical chemistry, as opposed to being simply a mathematics text. This 4e includes new exercises in each chapter that provide practice in a technique immediately after discussion or example and encourage self-study. The early chapters are constructed around a sequence of mathematical topics, wit

  16. Experiments in physical chemistry

    CERN Document Server

    Wilson, J M; Denaro, A R

    1968-01-01

    Experiments in Physical Chemistry, Second Edition provides a compilation of experiments concerning physical chemistry. This book illustrates the link between the theory and practice of physical chemistry. Organized into three parts, this edition begins with an overview of those experiments that generally have a simple theoretical background. Part II contains experiments that are associated with more advanced theory or more developed techniques, or which require a greater degree of experimental skill. Part III consists of experiments that are in the nature of investigations wherein these invest

  17. Spatially Resolved Artificial Chemistry

    DEFF Research Database (Denmark)

    Fellermann, Harold

    2009-01-01

    Although spatial structures can play a crucial role in chemical systems and can drastically alter the outcome of reactions, the traditional framework of artificial chemistry is a well-stirred tank reactor with no spatial representation in mind. Advanced method development in physical chemistry has...... made a class of models accessible to the realms of artificial chemistry that represent reacting molecules in a coarse-grained fashion in continuous space. This chapter introduces the mathematical models of Brownian dynamics (BD) and dissipative particle dynamics (DPD) for molecular motion and reaction...

  18. Fluorine in medicinal chemistry.

    Science.gov (United States)

    Swallow, Steven

    2015-01-01

    Since its first use in the steroid field in the late 1950s, the use of fluorine in medicinal chemistry has become commonplace, with the small electronegative fluorine atom being a key part of the medicinal chemist's repertoire of substitutions used to modulate all aspects of molecular properties including potency, physical chemistry and pharmacokinetics. This review will highlight the special nature of fluorine, drawing from a survey of marketed fluorinated pharmaceuticals and the medicinal chemistry literature, to illustrate key concepts exploited by medicinal chemists in their attempts to optimize drug molecules. Some of the potential pitfalls in the use of fluorine will also be highlighted.

  19. Advances in computational actinide chemistry in China

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Dongqi; Wu, Jingyi; Chai, Zhifang [Chinese Academy of Sciences, Beijing (China). Multidisciplinary Initiative Center; Su, Jing [Chinese Academy of Sciences, Shanghai (China). Div. of Nuclear Materials Science and Engineering; Li, Jun [Tsinghua Univ., Beijing (China). Dept. of Chemistry and Laboratory of Organic Optoelectronics and Molecular Engineering

    2014-04-01

    The advances in computational actinide chemistry made in China are reviewed. Several areas relevant to chemistry of actinides in gas, liquid, and solid phases have been explored. However, we limit the scope to selected contributions in the chemistry of molecular actinide systems in gas and liquid phases. These studies may be classified into two categories: treatment of relativistic effects, which cover the development of two- and four-component Hamiltonians and the optimization of relativistic pseudopotentials, and the applications of theoretical methods in actinide chemistry. The applications include (1) the electronic structures of actinocene, noble gas complexes, An-C multiple bonding compounds, uranyl and its isoelectronic species, fluorides and oxides, molecular systems with metal-metal bonding in their isolated forms (U{sub 2}, Pu{sub 2}) and in fullerene (U{sub 2} rate at C{sub 60}), and the excited states of actinide complexes; (2) chemical reactions, including oxidation, hydrolysis of UF{sub 6}, ligand exchange, reactivities of thorium oxo and sulfido metallocenes, CO{sub 2}/CS{sub 2} functionalization promoted by trivalent uranium complex; and (3) migration of actinides in the environment. A future outlook is discussed. (orig.)

  20. A marriage of chemistry and biology

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    @@ 1 Feature: Harvard Institute of Chemistry and Cell Biology (ICCB) One of the major challenges of post-genomic world is how to identify functions of all the proteins encoded by our genome and speed up the process of drug discovery. Harvard Institute of Chemistry and Cell Biology (ICCB) was set up in 1998 to meet this challenge by pursuing a novel field called "Chemical Biology". ICCB is headed by world-renowned chemist Dr. Stuart Schreiber and biologist Dr. Tim Mitchison. Currently ICCB consists of 14 laboratories from the Department of Cell Biology, Harvard Medical School, at Boston and the Department of Chemistry, Harvard University, at Cambridge. Three core facilities, High-throughput Screening, Analytical Chemistry and Biological/Chemical Informatics, are open to the whole Harvard research community for identification of novel chemical ligands for interested biology. ICCB currently employs about 50 researchers and occupies around 10000 sq. ft. of lab space at Harvard Medical School campus. ICCB is supported by grants from NCI and NIGMS as well as by private funding from Merck, Merck KGaA, and the Keck foundation.