DOCSLIB.ORG

THURSDAY POSTERS Thursday Posters Should Be Set up 7:30 Π8

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
THURSDAY POSTERS Thursday Posters Should Be Set up 7:30 Œ 8 51st ASMS Conference on Mass Spectrometry 83S THURSDAY POSTERS 2Grain Research Laboratory, Canadian Grain Thursday posters should be set up 7:30 – 8:00 am on Thursday and Commission, Winnipeg, Canada removed 7:30 – 8:00 pm on Thursday. Authors of odd numbered ThPA 011 High Sensitivity Quantitation of Metabolites of posters (i.e., 001, 003, 005) present 8:45 – 10:15 am on Thursday. Nitrofuren Antibiotics in Animal Tissue Using High Authors of even numbered posters (i.e., 002, 004, 006) present 1:30 – Performance Liquid Chromatography Tandem Mass 3:00 pm on Thursday. Spectrometry; Vince C.X. Gao1; Matthew E. Grigg1; 2 2 AGRICULTURE Sureerat Singhawangcha ; Suvit Upalawanna ; Tum Sutthisak2; 1Applied Biosystems, Hong Kong, China; ThPA 001 Determination of Restricted Antibiotics in Animal 2 Tissues by LC-ESI/MS/MS; Della Wai-mei Sin; Yiu- GenSystems, Bangkok, Thailand chung Wong; Analytical & Advisory Services Division, ThPA 012 Cytokinins and Other Growth Regulating Compounds Government Laboratory, Hong Kong SAR, China Identified and Quantifies by LC-MS in Abies Nordmanniana Spach; Jens Hansen-Moller1; Rikke ThPA 002 Acrylamide Formation in Heated Foods; Robert A. 2 3 4 1 Sanders; David V. Zyzak; Marko Stojanovic; Daniel H. Norbaek ; Bjarke Vierskov ; Hanne Rasmussen ; Danish Institute of Agricultural Sciences, Tjele, Denmark; 2Danish Tallmadge; B. Loye Eberhart; Deborah K. Ewald; Thomas 3 R. Morsch; The Procter & Gamble Company, Cincinnati, Institute of Agricultural Sciences, Årslev, Denmark; The OH Royal Veterinary and Agricultural University, Fredriksberg, Denmark; 4Danish Forest & Landscape ThPA 003 Confirmation of Chloramphenicol and Related Drugs 5 in Food Commodities using Ion Trap LC/MS; Sherri B. Research Institute, Horsholm, Denmark; Danish Forest & Turnipseed; Allen P. Pfenning; Joseph M. Storey; Rebecca Landscape Research Institute, Hørsholm, Denmark H. Lee; Jose E. Roybal; Mark R. Madson; Cathy L. Burns; ThPA 013 Metabolomics: Temporal and Spatial Snapshots of Karen S. Kreuzer; Food and Drug Administration, Denver, Medicago truncatula Biochemistry; Lloyd W. Sumner; CO Anthony L. Duran; Corey D. Broeckling; David V. ThPA 004 Identification of Candidate Mosquito Attractants in the Huhman; Hidesuki Suzuki; Richard A. Dixon; The Samuel Headspace of Bovine Blood; Ulrich R Bernier1; Matthew Roberts Noble Foundation, Ardmore, OK M Booth2; Sandra A Allan1; Daniel L Kline1; Donald R ThPA 014 BSE Control: Detection of Gelatine Peptides in Animal Barnard1; 1United States Department of Agriculture- Feed by MALDI-TOF and LC-MS/MS; Mireia Fernandez-Ocana1; Hendrik Neubert2; Anna Agricultural Research Service, Gainesville, FL; 2 3 1 2University of Florida-Department of Environmental Przyborowska ; Rick Parker ; Peter Bramley ; John Halket4; Raj Patel4; 1Biological Sciences, Royal Holloway, Engineering, Gainesville, FL 2 ThPA 005 Identification of a Sulfonic Acid Metabolite Originating Univ. London, Egham, United Kingdom; Mass from an Organophosphorous Insecticide in Potato by Spectrometry Facility, King's College London, London, 1 United Kingdom; 3Veterinary Laboratories Agency, ESI/MS/MS; Ronald E. Shomo, II ; Sha'aban F. 4 ElNaggar1; Patrick J. Sabourin2; 1FMC Corporation, Addlestone, United Kingom; SBSL, Centre for Chemical Princeton, New Jersey; 2Battelle Memorial Institute, Sciences, Royal Holloway, Univ. London, Egham, United Columbus, OH Kingdom ThPA 015 On the Search for Florigen; Susanne Hoffmann- ThPA 006 Characterization of Wheat Glutenin Subunits by 1 1 2 Proteolytic Mass Mapping with Trypsin and Benning ; Douglas, A Gage ; Hans Kende ; Jan AD 1 1 Zeevaart2; 1Michigan State University-Mass Spectrometry Chymotrypsin; Werner Ens ; Yuwei Qian ; Kenneth G 2 Standing1; Ken Preston2; Jean Mellish2; 1Department of Facility, East Lansing, MI; Michigan State University- Physics and Astronomy, University of Manitoba, Winnipeg, DOE Plant Research Laboratory, East Lansing, MI Canada; 2Department of Physics and Astronomy, ANTITERRORISM MS University of Manitoba, Winnipeg, Manitoba, Canada; ThPB 016 Determination of Sarin (GB) in Blood by Gas 3Grain Research Laboratory, Canadian Grain Chromatography-Chemical Ionization Mass Commission, Winnipeg, Manitoba, Canada; 4Grain Spectrometry Using Isotope Dilution and Large Research Laboratory, Canadian Grain Commission, Volume Injection; Edward M Jakubowski1; Jeffry M Winnipeg, Canada McGuire2; Jennifer L Edwards2; Ronald A Evans2; Robert ThPA 007 Determination of Avermectin Residues in Food J Mioduszewski1; Sandra A Thomson1; 1U.S. Army Matrices with Liquid Chromatography/Electrospray SBCCOM, ECBC, Toxicology Team, Edgewood, MD; Ionization Mass Spectrometry; Dayue Shang; Angelo 2Geo-Centers, Edgewood, MD DiCicco; Monica Dyck; Jagroop Dahiya; Nicole Gibbons; ThPB 017 Computational and Experimental Simulations for Mass Helen Nicolidakis; Xiaoyan Jia; Health Canada, HPFB, Spectrometry-Based Identification of Biological Threat Organic Residues Laboratory, Burnaby, BC, Canada Agents; Jane Razumovskaya3; William J. Hervey3; Nathan ThPA 008 Multi-Class Method for Drug Residues in Eggs: Silica C. VerBerkmoes3; Miriam Land2; Frank W. Larimer2; SPE Cleanup and LC/MS/MS Analysis of Ionophore Loren Hauser2; Gary J. Van Berkel1; Douglas E. and Macrolide Antibiotic Residues; Cristina B. Nochetto; Goeringer1; 1Chemical Sciences Division, Oak Ridge David N. Heller; US Food and Drug Administration, National Laboratory, Oak Ridge, TN; 2Life Sciences Laurel, MD Division, Oak Ridge National Laboratory, Oak Ridge, TN; ThPA 009 LC/MS/MS Assay for the Simultaneous Quantitation of 32Life Sciences Division, Oak Ridge National Laboratory, Ionophore Antibiotic Residues in Animal Tissues and Oak Ridge, TN; 4Graduate School of Genome Science and Manure; Dayue Shang; Monica Dyck; Nicole Gibbons; Technology UT-ORNL, Oak Ridge, TN; 53Graduate School Jagroop Dahiya; Xiaoyan Jia; Health Canada, HPFB, of Genome Science and Technology UT-ORNL, Oak Ridge, Organic Residues Laboratory, Burnaby, B.C., Canada TN ThPA 010 Association of Beer Quality and Barley Proteins using ThPB 018 Characterization and Detection of Unknown Chemical MALDI-TOF MS and MS/MS; Yuwei Qian1; Werner Agents Using Alternating EI/CI Scans; Kevin J. Hart; Ens1; Ken, G Standing1; Marta Izydorczyk2; Sharon Irene F. Robbins; Marcus B. Wise; Wayne H. Griest; Oak Bazin2; Ken Preston2; 1Department of Physics and Ridge National Laboratory, Oak Ridge, TN Astronomy, University of Manitoba, Winnipeg, Canada; 84S 51st ASMS Conference on Mass Spectrometry ThPB 019 Chemical Weapons Screening of Water Samples by ThPC 031 An Ultra High-Throughput Chiral Analysis of 3- Photoionization MS; Matthew D. Evans; E. Ryan hydroxy-4-cyanobutyric acid Using LC/MS/MS; Kelly Beckley; Karl A. Hanold; Jack A. Syage; Syagen Chatman; Grace DeSantis; Pei Chen; Diversa Corporation, Technology, Inc., Tustin, CA San Diego, CA ThPB 020 Detection and Identification of Proteins in Breath using ThPC 032 Observation of a Possible Enantioselective Formation MALDI-TOF and Tandem MS; Rebekah L Gundry1; of Trimeric Complex Ions [CuII(Phe)(Pro)2-H]+ using Chris VonSeggern1; Jennifer Smoll2; Laura Shanholtz2; ESI; Mei-Yi Zhang; Edward Kerns; Oliver McConnell; Sachin Mani3; Joany Jackman2; Marti Jett3; Robert J Wyeth Research, Princeton, NJ Cotter1; 1Johns Hopkins University School of Medicine, ThPC 033 Chiral Analysis of Amino Acids Present in Permafrost Baltimore, MD; 2Johns Hopkins University Applied Samples using the Kinetic Method; Yanan Peng1; Physics Laboratory, Laurel, MD; 3Walter Reed Army Lianming Wu1; Alexandre Tsapin2; Luther Beegle2; Isik Institute of Research, Silver Spring, MD Kanik2; R. Graham Cooks1; 1Department of Chemistry, ThPB 021 HPLC/MS/MS Quantitative Bioanalysis Used in Purdue University, West Lafayette, Indiana; 22Jet Homeland Security and Anti-Terrorism Efforts: Propulsion Laboratory, California Institute of Technology, Analysis of Drugs Used to Protect Against Chemical Pasadena, CA; 3Jet Propulsion Laboratory, California Warfare Agents; Shane R. Needham1; Binying Ye1; J. Institute of Technology, Pasadena, CA Richard Smith2; Benedict R Capacio2; 1Alturas Analytics, ThPC 034 FI-ESI-FAIMS-MS Compared to LC-UV for the Inc., Moscow, Idaho; 2US Army Medical Research Ins. of Determination of Ephedra Alkaloids in Complex Chemical Defense, Aberdeen Proving Ground, MD Matrices; Margaret McCooeye; Luyi Ding; Graeme G. ThPB 022 Hybrid Ion Mobility/Cylindrical Ion Trap Mass Gardner; Catharine Fraser; Joseph Lam; Zoltan Mester; Spectrometer for in situ Detection of Chemical Warfare National Research Council of Canada, Ottawa, Canada Agents; Brian C. Laughlin1; Paul V. Johnson2; Luther W. ThPC 035 Product Ion Studies of DNA adduct Diastereomers Beegle2; Isik Kanik2; R. Graham Cooks1; 1Purdue formed by Benzo[ghi]fluoranthene; Linge Li1; Hui-Fang University, West Lafayette, IN; 2NASA Jet Propulsion Chang2; Bongsup P. Cho2; M. Paul Chiarelli3; 1Dept. of Laboratory, Pasadena, CA; 3Jet Propulsion Laboratory, Chemistry, Loyola University, Chicago, IL; 2Loyola California Institute of Technology, Pasadena, CA University, Chicago, IL; 3University of Rhode Island, ThPB 023 Selective Ion Chemistry for Chemical Warfare Agent Kingston, RI; 4Dept. of Biomedical Sciences, University of and Explosive Detection in Air in a Miniature Rhode Island, Kingston, RI; 5Division of Chemistry, Cylindrical Ion Trap Mass Spectrometer; Leah S. Riter; National Center for Toxicological Research, Jefferson, AR; Eric Handberg; Hao Chen; Brian C. Laughlin; R. Graham 6National Center for Toxicological Research, Jefferson,
Load more

Recommended publications
  • Painel 229|PN.229
    Painel 229|PN.229 12 a 17/Nov, 2017, Águas de Lindóia/SP, Brasil DFT study of the self-aggregation of asphaltene model compounds Kassem K. Negea(IC), Mateus R. Lageb(PQ), Stanislav R. Stoyanovc,d(PQ), José W. de M. Carneiroa(PQ) aInstituto de Química, UFF, Outeiro de São João Batista s/n, Centro, Niterói, RJ, 24020-141, Brazil bUniversidade Federal do Maranhão, Campus Balsas, Rua José Leão, 484, Centro, Balsas, MA, 65800-000, Brazil c Natural Resources Canada, Canmet ENERGY-Devon, 1 Oil Patch Drive, Devon, Alberta T9G 1A8, Canada d Department of Chemical and Materials Engineering, University of Alberta, Edmonton, Alberta T6G 2 V4, Canada Abstract: Asphaltenes are compounds found in the heavier fractions of the oil as a supramolecular aggregates [1]. The chemical complexity of these fractions of oil creates difficulties for their understanding and the prediction of their behavior. However, many authors have performed studies related to their chemical structure and properties, proposing molecules as asphaltene models, mainly based on data obtained by nuclear magnetic resonance (NMR), elemental analysis and molecular weight [2]. Asphaltenes can cause serious problems in oil exploration, triggered mainly to their deposition that is due to the level of molecular aggregation. The problems caused by the deposition of asphaltenes are present from the exploration to the refining of the petroleum. Thus, it is extremely important to know the mechanisms of aggregation of asphaltenes. In this work, we performed a theoretical study of the homodimerization and self- aggregation of asphaltene model compounds A and B (Figure 1). These model compounds contain fused aromatic rings and heterocyclic fragments representative of asphaltenes tethered with butyl linkers to represent archipelago asphaltenes [3].
    [Show full text]
  • Novel Triadius-Like N4 Specie of Iron Nitride Compounds Under High
    www.nature.com/scientificreports OPEN Novel triadius-like N4 specie of iron nitride compounds under high pressure Received: 11 May 2018 Yuanzheng Chen1, Xinyong Cai1, Hongyan Wang1, Hongbo Wang2 & Hui Wang2 Accepted: 2 July 2018 Various nitrogen species in nitrides are fascinating since they often appear with these nitride as Published: xx xx xxxx superconductors, hard materials, and high-energy density. As a typical complex, though iron nitride has been intensively studied, nitrogen species in the iron–nitrogen (Fe-N) compounds only have been confned to single atom (N) or molecule nitrogen (N2). Using a structure search method based on the CALYPSO methodology, unexpectedly, we here revealed two new stable high pressure (HP) states at 1:2 and 1:4 compositions with striking nitrogen species. The results show that the proposed FeN2 stabilizes by a break up of molecule N2 into a novel planar N4 unit (P63/mcm, >228 GPa) while FeN4 stabilizes by a infnite 1D linear nitrogen chains N∞ (P-1, >50 GPa; Cmmm, >250 GPa). In the intriguing N4 specie of P63/mcm-FeN2, we fnd that it possesses three equal N = N covalent bonds and forms a perfect triadius-like confguration being never reported before. This uniqueness gives rise to a set of remarkable properties for the crystal phase: it is identifed to have a good mechanical property and a potential for phonon-mediated superconductivity with a Tc of 4–8 K. This discovery puts the Fe-N system into a new class of desirable materials combining advanced mechanical properties and superconductivity. Nitrogen (N) is the most abundant element in the earth’s atmosphere and is one of the least studied elements regarding the composition of the Earth1.
    [Show full text]
  • Stabilization of Hexazine Rings in Potassium Polynitride at High Pressure
    Stabilization of hexazine rings in potassium polynitride at high pressure Yu Wang1, Maxim Bykov2,3, Elena Bykova2, Xiao Zhang1, Shu-qing Jiang1, Eran Greenberg4, Stella Chariton4, Vitali B. Prakapenka4, Alexander F. Goncharov1,2, 1 Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, Anhui, People’s Republic of China 2 Earth and Planets Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, USA 3 Department of Mathematics, Howard University, Washington, DC 20059, USA 4 Center for Advanced Radiations Sources, University of Chicago, Chicago, Illinois 60637, USA Correspondence should be addressed to: [email protected] 1 Polynitrogen molecules represent the ultimate high energy-density materials as they have a huge potential chemical energy originating from their high enthalpy. However, synthesis and storage of such compounds remain a big challenge because of difficulties to find energy efficient synthetic routes and stabilization mechanisms. Compounds of metals with nitrogen represent promising candidates for realization of energetic polynitrogen compounds, which are also environmentally benign. Here we report the synthesis of polynitrogen planar N6 hexazine rings, stabilized in K2N6 compound, which was formed from K azide upon laser heating in a diamond anvil cell at high pressures in excess of 45 GPa and remains metastable down to 20 GPa. Synchrotron X-ray diffraction and Raman spectroscopy are used to identify this material, also exhibiting metallic luster, being all consistent with theoretically predicted structural, vibrational and electronic properties. The documented here N6 hexazine rings represent new highly energetic polynitrogens, which have a potential for future recovery and utilization.
    [Show full text]
  • Polymeric Nitrogen by Plasma Enhanced Chemical Vapor Deposition El Mostafa Benchafia New Jersey Institute of Technology
    New Jersey Institute of Technology Digital Commons @ NJIT Dissertations Theses and Dissertations Fall 2014 Polymeric nitrogen by plasma enhanced chemical vapor deposition El Mostafa Benchafia New Jersey Institute of Technology Follow this and additional works at: https://digitalcommons.njit.edu/dissertations Part of the Materials Science and Engineering Commons Recommended Citation Benchafia, El Mostafa, "Polymeric nitrogen by plasma enhanced chemical vapor deposition" (2014). Dissertations. 98. https://digitalcommons.njit.edu/dissertations/98 This Dissertation is brought to you for free and open access by the Theses and Dissertations at Digital Commons @ NJIT. It has been accepted for inclusion in Dissertations by an authorized administrator of Digital Commons @ NJIT. For more information, please contact [email protected]. Copyright Warning & Restrictions The copyright law of the United States (Title 17, United States Code) governs the making of photocopies or other reproductions of copyrighted material. Under certain conditions specified in the law, libraries and archives are authorized to furnish a photocopy or other reproduction. One of these specified conditions is that the photocopy or reproduction is not to be “used for any purpose other than private study, scholarship, or research.” If a, user makes a request for, or later uses, a photocopy or reproduction for purposes in excess of “fair use” that user may be liable for copyright infringement, This institution reserves the right to refuse to accept a copying order if, in
    [Show full text]
  • Polymeric Nitrogen by Plasma Enhanced Chemical Vapor Deposition
    New Jersey Institute of Technology Digital Commons @ NJIT Dissertations Electronic Theses and Dissertations Fall 1-31-2015 Polymeric nitrogen by plasma enhanced chemical vapor deposition El Mostafa Benchafia New Jersey Institute of Technology Follow this and additional works at: https://digitalcommons.njit.edu/dissertations Part of the Materials Science and Engineering Commons Recommended Citation Benchafia, El Mostafa, "Polymeric nitrogen by plasma enhanced chemical vapor deposition" (2015). Dissertations. 98. https://digitalcommons.njit.edu/dissertations/98 This Dissertation is brought to you for free and open access by the Electronic Theses and Dissertations at Digital Commons @ NJIT. It has been accepted for inclusion in Dissertations by an authorized administrator of Digital Commons @ NJIT. For more information, please contact [email protected]. Copyright Warning & Restrictions The copyright law of the United States (Title 17, United States Code) governs the making of photocopies or other reproductions of copyrighted material. Under certain conditions specified in the law, libraries and archives are authorized to furnish a photocopy or other reproduction. One of these specified conditions is that the photocopy or reproduction is not to be “used for any purpose other than private study, scholarship, or research.” If a, user makes a request for, or later uses, a photocopy or reproduction for purposes in excess of “fair use” that user may be liable for copyright infringement, This institution reserves the right to refuse to accept
    [Show full text]
  • Summary of Basic Chemistry Significant Tell You About the Precision of a  All Nonzero #S and Zeros Between Non-Zero #S Are Significant
    Summary of Basic Chemistry Significant Tell you about the precision of a All nonzero #s and zeros between non-zero #s are significant. 708 has 3 sig figs Figures measurement If a # is less than one, count all the #s after the first non-zero #. EX: 0.0009870 has 4 sig figs. Accuracy = correct If a # is greater than 1 and no decimal point is written, count only the non- Precision = consistent zero #s and zeros in-between non-zero #s. Ex: 408000 has 3 sig figs. If a # is greater than one and a decimal point is written , count all #s. Ex: 9487.000 has 7 sig figs Adding and Subtracting Line up the decimal point. Add or subtract the numbers. Round your answer (round the answer to the to the place of the least decimal places given (the one farthest to the left) LEAST number of decimals Example: 15.00 cm 5100 cm from the givens) + 4.352 cm + 4.3 cm 19.352 = 19.35 cm 5104.3 cm = 5100 cm Multiplying and Dividing Multiply or divide the numbers. Count the total number of significant figures (Round the answer to the in each number. Your final answer should have no more significant figures LEAST # of significant figures than the lowest number of significant figures you started with of all of your givens) Example: 6.7 moles * 1.101 g/mol = 7.3767 = 7.4 g Prefixes kilo (1 km = 1000m), deci (10dm = 1m), centi (100cm = 1m), milli (1000mm = 1m) these prefixes work for any unit (ex: 1kPa = 1000Pa, 1kL = 1000L etc…) Metric Volumes : 1L = 1 dm 3 1mL = 1cm 3 Density = mass values Temperatures : 0 °C = 273K (all gas laws need to be in Kelvin!) volume Pressures
    [Show full text]
  • Nitrogen 1 Nitrogen
    Nitrogen 1 Nitrogen Nitrogen Appearance colorless gas, liquid or solid Spectral lines of Nitrogen General properties Name, symbol, number nitrogen, N, 7 Pronunciation English pronunciation: /ˈnaɪtrɵdʒɨn/, NYE-tro-jin Element category nonmetal Group, period, block 15, 2, p −1 Standard atomic weight 14.0067(2) g·mol Electron configuration 1s2 2s2 2p3 Electrons per shell 2, 5 (Image) Physical properties Phase gas Density (0 °C, 101.325 kPa) 1.251 g/L Melting point 63.153 K,-210.00 °C,-346.00 °F Boiling point 77.36 K,-195.79 °C,-320.3342 °F Triple point 63.1526 K (-210°C), 12.53 kPa Critical point 126.19 K, 3.3978 MPa Heat of fusion (N ) 0.72 kJ·mol−1 2 Heat of vaporization (N ) 5.56 kJ·mol−1 2 Specific heat capacity (25 °C) (N ) 2 29.124 J·mol−1·K−1 Vapor pressure P/Pa 1 10 100 1 k 10 k 100 k at 37 41 46 53 62 77 T/K Atomic properties Nitrogen 2 Oxidation states 5, 4, 3, 2, 1, -1, -2, -3 (strongly acidic oxide) Electronegativity 3.04 (Pauling scale) Ionization energies 1st: 1402.3 kJ·mol−1 (more) 2nd: 2856 kJ·mol−1 3rd: 4578.1 kJ·mol−1 Covalent radius 71±1 pm Van der Waals radius 155 pm Miscellanea Crystal structure hexagonal Magnetic ordering diamagnetic Thermal conductivity (300 K) 25.83 × 10−3 W·m−1·K−1 Speed of sound (gas, 27 °C) 353 m/s CAS registry number 7727-37-9 Most stable isotopes Main article: Isotopes of nitrogen iso NA half-life DM DE DP (MeV) 13N syn 9.965 min ε 2.220 13C 14N 99.634% 14N is stable with 7 neutron 15N 0.366% 15N is stable with 8 neutron Nitrogen is a chemical element that has the symbol N, atomic number of 7 and atomic mass 14.00674 u.
    [Show full text]
  • Theoretical Study of Potential Energy Surfaces for N12 Clusters
    ____________________________________________________________________________www.paper.edu.cn J. Phys. Chem. A 2002, 106, 5367-5372 5367 Theoretical Study of Potential Energy Surfaces for N12 Clusters Qian Shu Li* and Jun Fang Zhao The School of Chemical Engineering and Materials Science, Beijing Institute of Technology, Beijing 100081, China ReceiVed: January 16, 2002; In Final Form: March 25, 2002 Two new isomers of N12 clusters were reported in addition to the four isomers previously studied. The decomposition pathways of these six N12 isomers were studied by using the density functional theory (DFT) method at the B3LYP/6-31G* level. Relative energies were further calculated at the B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G* level. DFT predicts that the dissociation of diazobispentazole proceeds via ring breaking and the barrier height is only 4.0 kcal/mol at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G* level. The dissociation reaction of N12 consisting of an aromatic N5 ring and a N7 open chain prefers ring breaking, at a cost of 9.2 kcal/mol, to breaking a bond in the side chain. For open-chain N12 (C2h) isomer, the B3LYP/ 6-311+G(3df,2p)//B3LYP/6-31G* barrier height for the N2 elimination reaction is 14.5 kcal/mol. As for the cyclic and cagelike isomers, their decomposition barrier heights are all much lower than 10 kcal/mol. From the results presented here, it seems that these six isomers are not kinetically stable enough because of their lower barrier heights of decomposition. Introduction arrangement, as well as the N8 analogue of cubane.
    [Show full text]
  • Structure, Thermodynamic and Electronic Properties of Carbon-Nitrogen
    Structure, Thermodynamic and Electronic Properties of Carbon-Nitrogen Cubanes and Protonated Polynitrogen Cations Vitaly V. Chaban1 and Nadezhda A. Andreeva2 1) P.E.S., Vasilievsky Island, Saint Petersburg, Leningrad oblast, Russian Federation. 2) PRAMO, St Petersburg, Leningrad oblast, Russian Federation. Abstract. Energy generation and storage are at the center of modern civilization. Energetic materials constitute quite a large class of compounds with a high amount of stored chemical energy that can be released. We hereby use a combination of quantum chemistry methods to investigate feasibility and properties of carbon-nitrogen cubanes and multi-charged polynitrogen cations in the context of their synthesis and application as unprecedented energetic materials. We show that the stored energy increases gradually with the nitrogen content increase. Nitrogen-poor cubanes retain their stabilities in vacuum, even at elevated temperatures. Such molecules will be probably synthesized at some point. In turn, polynitrogen cations are highly unstable, except N8H+, despite they are isoelectronic to all-carbon cubane. Kinetic stability of the cation decays drastically as its total charge increases. High-level thermodynamic calculations revealed that large amounts of energy are liberated upon decompositions of polynitrogen cations, which produce molecular nitrogen, acetylene, and protons. The present results bring a substantial insights to the design of novel high-energy compounds. Key words: cubane; stability; thermodynamics; molecular dynamics; PM7-MD. 1 TOC Image 2 Introduction Due to its ability to maintain stable chains of homonuclear covalent bonds, nitrogen attracts a substantial interest of chemical community.1-14 Nitrogen exhibits a diversity of phases in the solid state.15-18 Nitrogen-rich molecules and particularly polynitrogen compounds may constitute interest for energy storage, since their decomposition (assuming formation of dinitrogen as a final product) liberates a huge amount of energy.
    [Show full text]
  • Polymeric Nitrogen by Plasma Enhanced Chemical Vapor Deposition
    Copyright Warning & Restrictions The copyright law of the United States (Title 17, United States Code) governs the making of photocopies or other reproductions of copyrighted material. Under certain conditions specified in the law, libraries and archives are authorized to furnish a photocopy or other reproduction. One of these specified conditions is that the photocopy or reproduction is not to be “used for any purpose other than private study, scholarship, or research.” If a, user makes a request for, or later uses, a photocopy or reproduction for purposes in excess of “fair use” that user may be liable for copyright infringement, This institution reserves the right to refuse to accept a copying order if, in its judgment, fulfillment of the order would involve violation of copyright law. Please Note: The author retains the copyright while the New Jersey Institute of Technology reserves the right to distribute this thesis or dissertation Printing note: If you do not wish to print this page, then select “Pages from: first page # to: last page #” on the print dialog screen The Van Houten library has removed some of the personal information and all signatures from the approval page and biographical sketches of theses and dissertations in order to protect the identity of NJIT graduates and faculty. ABSTRACT POLYMERIC NITROGEN BY PLASMA ENHANCED CHEMICAL VAPOR DEPOSITION by El Mostafa Benchafia With the urgent need for new environmentally-friendly energetic materials, the field of polymeric nitrogen, predicted to be a high energy density energetic, is now at a critical stage in its development. In spite of extensive first principles calculations regarding the existence and stability of different polymeric nitrogen structures, their successful syntheses have been rare.
    [Show full text]
  • Calculations Predict a Stable Molecular Crystal of N
    ARTICLES PUBLISHED ONLINE: 15 DECEMBER 2013 | DOI: 10.1038/NCHEM.1818 Calculations predict a stable molecular crystal of N8 Barak Hirshberg1,R.BennyGerber1,2* and Anna I. Krylov3 Nitrogen, one of the most abundant elements in nature, forms the highly stable N2 molecule in its elemental state. In contrast, polynitrogen compounds comprising only nitrogen atoms are rare, and no molecular crystal made of these compounds has been prepared. Here, we predict the existence of such a molecular solid, consisting of N8 molecules, that is metastable even at ambient pressure. In the solid state, the N8 monomers retain the same structure and bonding pattern as those they adopt in the gas phase. The interactions that bind N8 molecules together are weak van der Waals and electrostatic forces. The solid is, according to calculations, more stable than a previously reported polymeric nitrogen solid, including at low pressure (below 20 GPa). The structure and properties of the N8 molecular crystal are discussed and a possible preparation strategy is suggested. itrogen is one of the most abundant elements on Earth, Supplementary Fig. 1. A non-polymeric, molecular phase of nitrogen constituting 78% of the atmosphere in its elemental form consisting of a mixture of planar N6 and N2 has been considered 15 N(diatomic gas N2). Under cryogenic conditions it exists in theoretically . At pressures around 60 GPa, a barrierless trans- E the solid state as a crystalline solid in which N2 molecules, which formation of -N2 into a hybrid N6/N2 structure, in which the two feature a very strong intramolecular triple bond (225 kcal mol21), molecules appear in the unit cell, has been observed in calculations.
    [Show full text]
  • High-Pressure Synthesis of a Pentazolate Salt
    High-Pressure Synthesis of a Pentazolate Salt , Brad A. Steele,† Elissaios Stavrou,∗ ‡ Jonathan C. Crowhurst,‡ Joseph M. Zaug,‡ „ Vitali B. Prakapenka,¶ and Ivan I. Oleynik∗ † Department of Physics, University of South Florida, 4202 East Fowler Ave., Tampa, FL 33620, Lawrence Livermore National Laboratory Livermore California, Physical and Life Sciences Directorate, P.O. Box 808, Livermore, California 94550, USA, and Center for Advanced Radiation Sources, University of Chicago, IL 60637, USA E-mail: [email protected]; [email protected] Abstract The pentazolates, the last all-nitrogen members of the azole series, have been notoriously elusive for the last hundred years despite enormous efforts to make these compounds in either gas or condensed phases. Here we report a successful synthesis of a solid state compound consisting of isolated pentazolate anions N5−, which is achieved by compressing and laser heating cesium azide (CsN3) mixed with N2 cryogenic liquid in a diamond anvil cell. The experiment was guided by theory, which predicted the transformation of the mixture at high pressures to a new compound, cesium pentazolate salt (CsN5). Electron transfer from Cs atoms to N5 rings enables both aromaticity in the pentazolates as well as ionic bonding in the CsN5 crystal. This work provides a critical insight into the role of extreme conditions in arXiv:1612.01918v1 [cond-mat.mtrl-sci] 6 Dec 2016 exploring unusual bonding routes that ultimately lead to the formation of novel high nitrogen content species. ∗To whom correspondence should be addressed †Department of Physics, University of South Florida, 4202 East Fowler Ave., Tampa, FL 33620 ‡Lawrence Livermore National Laboratory Livermore California, Physical and Life Sciences Directorate, P.O.
    [Show full text]