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Thèse En Co-Tutelle
UNIVERSITÉ DE REIMS CHAMPAGNE-ARDENNE ÉCOLE DOCTORALE SCIENCES FONDAMENTALES - SANTÉ N619 FACULTÉ DES SCIENCES DE TUNIS (FST) ÉCOLE DOCTORALE MATHÉMATIQUES, INFORMATIQUE, SCIENCES ET TECHNOLOGIES DES MATÉRIAUX THÈSE EN CO-TUTELLE Pour obtenir le grade de Docteur de l’Université de Reims Champagne-Ardenne Discipline : Physique Spécialité : Physique moléculaire ET Docteur de la Faculté des Sciences de Tunis Discipline : Physique Présentée et soutenue publiquement par Olfa FERCHICHI Le 28 Septembre 2020 Étude des propriétés structurales et spectroscopiques de peroxydes aux niveaux DFT et ab initio JURY Manef ABDERRABBA Professeur à l’Université de Carthage Rapporteur Jean Christophe TREMBLAY Professeur à l’Université de Lorraine Rapporteur et Président du Jury Halima MOUHIB Maître de conférences à l’Université Gustave EiUel Examinatrice Hassen GHALILA Professeur à l’Université de Tunis El Manar Examinateur Alexander ALIJAH Professeur à l’Université de Reims Directeur de thèse Najoua DERBEL Professeur à la Faculté des Sciences de Bizerte Directrice de thèse Thibaud COURS Maître de conférences à l’Université de Reims Membre invité Dédicaces Je dédie cette thèse : À mes très chers parents Mohammed et Latifa, Loin de vous, votre soutien et votre encouragement m'ont toujours donné de la force pour persévérer et pour prospérer dans la vie. À mes sœurs et mon frère, Je vous remercie énormément pour tous les efforts que vous avez fait pour moi et les soutiens moraux dont j’ai pu bénéficier. À mon cher mari Johan TARAPEY Merci pour tes encouragements, tu as toujours su trouver les mots qui conviennent pour me remonter la morale dans les moments pénibles, grâce à toi j’ai pu surmonter toutes les difficultés. -
Group 17 (Halogens)
Sodium, Na Gallium, Ga CHEMISTRY 1000 Topic #2: The Chemical Alphabet Fall 2020 Dr. Susan Findlay See Exercises 11.1 to 11.4 Forms of Carbon The Halogens (Group 17) What is a halogen? Any element in Group 17 (the only group containing Cl2 solids, liquids and gases at room temperature) Exists as diatomic molecules ( , , , ) Melting Boiling 2State2 2 2Density Point Point (at 20 °C) (at 20 °C) Fluorine -220 °C -188 °C Gas 0.0017 g/cm3 Chlorine -101 °C -34 °C Gas 0.0032 g/cm3 Br2 Bromine -7.25 °C 58.8 °C Liquid 3.123 g/cm3 Iodine 114 °C 185 °C Solid 4.93 g/cm3 A nonmetal I2 Volatile (evaporates easily) with corrosive fumes Does not occur in nature as a pure element. Electronegative; , and are strong acids; is one of the stronger weak acids 2 The Halogens (Group 17) What is a halogen? Only forms one monoatomic anion (-1) and no free cations Has seven valence electrons (valence electron configuration . ) and a large electron affinity 2 5 A good oxidizing agent (good at gaining electrons so that other elements can be oxidized) First Ionization Electron Affinity Standard Reduction Energy (kJ/mol) Potential (kJ/mol) (V = J/C) Fluorine 1681 328.0 +2.866 Chlorine 1251 349.0 +1.358 Bromine 1140 324.6 +1.065 Iodine 1008 295.2 +0.535 3 The Halogens (Group 17) Fluorine, chlorine and bromine are strong enough oxidizing agents that they can oxidize the oxygen in water! When fluorine is bubbled through water, hydrogen fluoride and oxygen gas are produced. -
Transition Metal Complexes of Dicyanoacetylene
Louisiana State University LSU Digital Commons LSU Historical Dissertations and Theses Graduate School 1971 Transition Metal Complexes of Dicyanoacetylene: a Study of the Reaction Chemistry of Low Valence States of the Transition Metals, Platinum, Palladium, Nickel, Rhodium, and Iridium. Gregory Lloyd Mcclure Louisiana State University and Agricultural & Mechanical College Follow this and additional works at: https://digitalcommons.lsu.edu/gradschool_disstheses Recommended Citation Mcclure, Gregory Lloyd, "Transition Metal Complexes of Dicyanoacetylene: a Study of the Reaction Chemistry of Low Valence States of the Transition Metals, Platinum, Palladium, Nickel, Rhodium, and Iridium." (1971). LSU Historical Dissertations and Theses. 2001. https://digitalcommons.lsu.edu/gradschool_disstheses/2001 This Dissertation is brought to you for free and open access by the Graduate School at LSU Digital Commons. It has been accepted for inclusion in LSU Historical Dissertations and Theses by an authorized administrator of LSU Digital Commons. For more information, please contact [email protected]. 71-29,382 McCLURE, Gregory Lloyd, 1993- TRANSITION METAL COMPLEXES OF DICYANOACETYLENE: A STUDY OF THE REACTION CHEMISTRY OF LOW VALENCE STATES OF THE TRANSITION METALS, PLATINUM, PALLADIUM, NICKEL, RHODIUM, AND IRIDIUM. The Louisiana State University and Agricultural and Mechanical College, Ph.D., 1971 C hem i stry, inorgan ic University Microfilms, A XEROX Company , Ann Arbor. Michigan THIS DISSERTATION HAS BEEN MICROFILMED EXACTLY AS RECEIVED TRANSITION -
Ionization Photophysics and Spectroscopy of Dicyanoacetylene Sydney Leach, Martin Schwell, Gustavo A
Ionization photophysics and spectroscopy of dicyanoacetylene Sydney Leach, Martin Schwell, Gustavo A. Garcia, Yves Bénilan, Nicolas Fray, Marie-Claire Gazeau, François Gaie-Levrel, Norbert Champion, and Jean-Claude Guillemin Citation: The Journal of Chemical Physics 139, 184304 (2013); doi: 10.1063/1.4826467 View online: http://dx.doi.org/10.1063/1.4826467 View Table of Contents: http://scitation.aip.org/content/aip/journal/jcp/139/18?ver=pdfcov Published by the AIP Publishing This article is copyrighted as indicated in the article. Reuse of AIP content is subject to the terms at: http://scitation.aip.org/termsconditions. Downloaded to IP: 193.51.99.1 On: Wed, 05 Feb 2014 16:48:49 THE JOURNAL OF CHEMICAL PHYSICS 139, 184304 (2013) Ionization photophysics and spectroscopy of dicyanoacetylene Sydney Leach,1,a) Martin Schwell,2,a) Gustavo A. Garcia,3 Yves Bénilan,2 Nicolas Fray,2 Marie-Claire Gazeau,2 François Gaie-Levrel,3,b) Norbert Champion,1 and Jean-Claude Guillemin4 1LERMA UMR CNRS 8112, Observatoire de Paris-Meudon, 5 place Jules-Jansen, 92195 Meudon, France 2LISA UMR CNRS 7583, Université Paris-Est Créteil and Université Paris Diderot, Institut Pierre Simon Laplace, 61 Avenue du Général de Gaulle, 94010 Créteil, France 3Synchrotron SOLEIL, L’Orme des Merisiers, St. Aubin, B.P. 48, 91192 Gif-sur-Yvette Cedex, France 4Institut des Sciences Chimiques de Rennes, Ecole Nationale Supérieure de Chimie de Rennes, CNRS UMR 6226, 11 Allée de Beaulieu, CS 50837, 35708 Rennes Cedex 7, France (Received 17 June 2013; accepted 8 October 2013; published online 11 November 2013) Photoionization of dicyanoacetylene was studied using synchrotron radiation over the excitation range 8–25 eV, with photoelectron-photoion coincidence techniques. -
Polymerization of Dicyanoacetylene † ‡ ○ † ○ ■ ¶ § ■ § ■ Huiyang Gou,*, , , Li Zhu, , Haw-Tyng Huang, , Arani Biswas, , Derek W
Article pubs.acs.org/cm From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene † ‡ ○ † ○ ■ ¶ § ■ § ■ Huiyang Gou,*, , , Li Zhu, , Haw-Tyng Huang, , Arani Biswas, , Derek W. Keefer, , ∥ ◆ ⊥ † ‡ † ‡ † Brian L. Chaloux, , Clemens Prescher, Liuxiang Yang, , Duck Young Kim, , Matthew D. Ward, ■ # # ∇ ∥ § ■ ¶ □ Jordan Lerach, Shengnan Wang, Artem R. Oganov, , Albert Epshteyn, John V. Badding, , , , † and Timothy A. Strobel*, † Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, United States ‡ Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China § Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ■ Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ¶ Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States □ Department of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ∥ Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, DC 20375, United States ⊥ Center for Advanced Radiation Sources, University of Chicago, Argonne, Illinois 60437, United States # Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, United States ∇ Skolkovo Institute of Science and Technology, -
The Center for the Study of Terrestrial and Extraterrestrial Atmospheres (CSTEA) Dr
_ ; i •_ '. : .' _ ";¢ hi-__¸_:_7 NASA-CR-204199 The Center For The Study Of Terrestrial And Extraterrestrial Atmospheres (CSTEA) Dr. Arthur N. Thorpe, Director Dr. Vernon R. Morris, Deputy Director Funded By The National Aeronautics And Space Administration (NASA) NAGW 2950 Five-Year Report April 1992-December 1996 Howard University 2216 6th Street, NW Room 103 Washington, DC 20059 202-806-5172 202-806-4430 (FAX) URL Home Page: http://www.cstea.howard.edu e-mail: thorpe@ cstea.cstea.howard.edu TABLE OF CONTENTS CSTEA's Existence ... Then And Now 1 The CSTEA PIs ... Their Research And Students 6 Dr. Peter Bainum ... 7 Dr. Anand Batra ... 10 Dr. Robert Catchings ... 10 Dr. L. Y. Chiu ... 11 Dr. Balaram Dey ... 13 Dr. Joshua Halpern ... 14 Dr. Peter Hambright ... 20 Dr. Gary Harris ... 24 Dr. Lewis Klein ... 26 Dr. Cidambi Kumar ... 28 Dr. James Lindesay ... 29 Dr. Prabhakar Misra ... 32 Dr. Vernon Morris ... 35 Dr. Hideo Okabe ... 39 Dr. Steven Pollack ... 41 Dr. Steven Richardson ... 42 Dr. Yehuda Salu ... 43 Dr. Sonya Smith ... 45 Dr. Michael Spencer ... 46 Dr. George Morgenthaler ... 48 Five Year Report (April 1992-31 December 1996) Center for the Study of Terrestrial and Extraterrestrial Atmospheres (CSTEA) Dr. Arthur N. Thorpe, Director CSTEA's EXISTENCE ... THEN AND NOW The Center for the Study of Terrestrial and Extraterrestrial Atmospheres (CSTEA) was established in 1992 by a grant from the National Aeronautics and Space Administra- tion (NASA) Minority University Research and Education Division (MURED). Since CSTEA was first proposed in October of 1991 by Dr. William Gates, then Chairman of the Department of Physics at Howard University, it has become a world-class, comprehen- sive, nationally competitive university center for atmospheric research .. -
Chemical Names and CAS Numbers Final
Chemical Abstract Chemical Formula Chemical Name Service (CAS) Number C3H8O 1‐propanol C4H7BrO2 2‐bromobutyric acid 80‐58‐0 GeH3COOH 2‐germaacetic acid C4H10 2‐methylpropane 75‐28‐5 C3H8O 2‐propanol 67‐63‐0 C6H10O3 4‐acetylbutyric acid 448671 C4H7BrO2 4‐bromobutyric acid 2623‐87‐2 CH3CHO acetaldehyde CH3CONH2 acetamide C8H9NO2 acetaminophen 103‐90‐2 − C2H3O2 acetate ion − CH3COO acetate ion C2H4O2 acetic acid 64‐19‐7 CH3COOH acetic acid (CH3)2CO acetone CH3COCl acetyl chloride C2H2 acetylene 74‐86‐2 HCCH acetylene C9H8O4 acetylsalicylic acid 50‐78‐2 H2C(CH)CN acrylonitrile C3H7NO2 Ala C3H7NO2 alanine 56‐41‐7 NaAlSi3O3 albite AlSb aluminium antimonide 25152‐52‐7 AlAs aluminium arsenide 22831‐42‐1 AlBO2 aluminium borate 61279‐70‐7 AlBO aluminium boron oxide 12041‐48‐4 AlBr3 aluminium bromide 7727‐15‐3 AlBr3•6H2O aluminium bromide hexahydrate 2149397 AlCl4Cs aluminium caesium tetrachloride 17992‐03‐9 AlCl3 aluminium chloride (anhydrous) 7446‐70‐0 AlCl3•6H2O aluminium chloride hexahydrate 7784‐13‐6 AlClO aluminium chloride oxide 13596‐11‐7 AlB2 aluminium diboride 12041‐50‐8 AlF2 aluminium difluoride 13569‐23‐8 AlF2O aluminium difluoride oxide 38344‐66‐0 AlB12 aluminium dodecaboride 12041‐54‐2 Al2F6 aluminium fluoride 17949‐86‐9 AlF3 aluminium fluoride 7784‐18‐1 Al(CHO2)3 aluminium formate 7360‐53‐4 1 of 75 Chemical Abstract Chemical Formula Chemical Name Service (CAS) Number Al(OH)3 aluminium hydroxide 21645‐51‐2 Al2I6 aluminium iodide 18898‐35‐6 AlI3 aluminium iodide 7784‐23‐8 AlBr aluminium monobromide 22359‐97‐3 AlCl aluminium monochloride -
The Neutral Photochemistry of Nitriles, Amines and Imines in the Atmosphere of Titan
The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan J.C. Loisonc,d, E. H´ebrarda,b, M. Dobrijevica,b,∗, K.M. Hicksonc,d, F. Caralpc,d, V. Huea,b, G. Gronoffe, O. Venotf, Y. Benilang aUniversit´ede Bordeaux, Laboratoire d'Astrophysique de Bordeaux, UMR 5804, F-33270 Floirac, France bCNRS, Laboratoire d'Astrophysique de Bordeaux, UMR 5804, F-33270, Floirac, France cUniversit´ede Bordeaux, Institut des Sciences Mol´eculaires, UMR 5255, F-33400 Talence, France dCNRS, Institut des Sciences Mol´eculaires, UMR 5255, F-33400 Talence, France eSSAI/NASA LaRC, Hampton, Va, USA fKatholieke Univ Leuven, Inst Sterrenkunde, B-3001 Louvain, Belgium gLaboratoire Interuniversitaire des Syst`emesAtmosph´eriques, UMR CNRS 7583, Universit´esParis Est Cr´eteil(UPEC) et Paris Diderot (UPD), Cr´eteil,France Abstract The photochemistry of N2 and CH4 in the atmosphere of Titan leads to a very rich chemistry which is not well understood. The aim of our study is to improve our understanding of the production of nitrogen compounds and to predict the abundances of those with high molar mass with better accuracy. We have made a careful investigation of the neutral nitrogen photochemistry to improve current chemical schemes including the most abundant species and the most efficient reactions. We also studied the propagation of uncertainties on rate constants in our model and determined the key reactions from a global sensitivity analysis. Our photochemical model contains 124 species, 60 of which are nitrogen con- taining compounds, and 1141 reactions. Our results are in reasonable agreement with Cassini/INMS data in the higher atmosphere but our model overestimates the mole fractions of several nitriles in the lower stratosphere. -
Transferring Oxygen Isotopes to 1,2,4
Tetrahedron 68 (2012) 8942e8944 Contents lists available at SciVerse ScienceDirect Tetrahedron journal homepage: www.elsevier.com/locate/tet Transferring oxygen isotopes to 1,2,4-benzotriazine 1-oxides forming the corresponding 1,4-dioxides by using the HOF$CH3CN complex y Julia Gatenyo a, , Kevin Johnson b, Anuruddha Rajapakse b, Kent S. Gates b, Shlomo Rozen a,* a School of Chemistry, Tel-Aviv University, Tel-Aviv 69978, Israel b Departments of Chemistry and Biochemistry, University of Missouri, Columbia, MO 65211, USA article info abstract Article history: Heterocyclic benzotriazine N-oxides are an interesting class of experimental anticancer and antibacterial Received 11 May 2012 agents. Analogs with 18O incorporated into the N-oxide group may offer useful mechanistic tools. We Received in revised form 20 July 2012 18 describe the use of H2 OF$CH3CN in a fast, readily executed and high-yielding preparation of 1,2,4- Accepted 7 August 2012 benzotriazine 1,4-dioxides containing an 18O-label at the 4-oxide position. Available online 14 August 2012 Ó 2012 Elsevier Ltd. All rights reserved. Keywords: Oxygen transfer 18O isotope Tirapazamine HOF$CH3CN F2/N2 N-oxide 18 H2 O 1. Introduction released in the form of water or hydroxyl radical.6 The 4-N-oxide in 1,2,4-benzotriazine 1,4-dioxides compounds are generally installed Heterocyclic benzotriazine N-oxides are an interesting class of via reaction of the parent heterocyclic with H2O2eacetic acid experimental anticancer1 and antibacterial therapeutic agents.2 One mixtures or peracids, such as m-chloroperbenzoic acid. These re- e of their important features is their ability to capitalize on the low actions can be sluggish and low yielding.1e g,4c,7 Furthermore, in- oxygen (hypoxic) environment found in many solid tumors. -
Hydrogen Bond Versus Halogen Bond in Hxon (X = F, Cl, Br, and I) Complexes with Lewis Bases
Article Hydrogen Bond versus Halogen Bond in HXOn (X = F, Cl, Br, and I) Complexes with Lewis Bases David Quiñonero * and Antonio Frontera Department of Chemistry, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma de Mallorca (Baleares), Spain; [email protected] * Correspondence: [email protected]; Tel.: +34-971-173-498 Received: 31 December 2018; Accepted: 15 January 2019; Published: 17 January 2019 Abstract: We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−) at the CCSD(T)/CBS//RIMP2/aug-cc-pVTZ level of theory. Minima structures have been found for all HB and XB systems. Proton transfer is generally observed in complexes with three or four oxygen atoms, namely, HXO4:NH3, HClO3:Cl−, HBrO3:Cl−, and HXO4:Cl−. All XB complexes fall into the category of halogen-shared complexes, except for HClO4:NH3 and HClO4:Cl−, which are traditional ones. The interaction energies generally increase with the number of O atoms. Comparison of the energetics of the complexes indicates that the only XB complexes that are more favored than those of HB are HIO:NH3, HIO:Cl−, HIO2:Cl−, and HIO3:Cl−. The atoms-in-molecules (AIM) theory is used to analyze the complexes and results in good correlations between electron density and its Laplacian values with intermolecular equilibrium distances. The natural bon orbital (NBO) is used to analyze the complexes in terms of charge-transfer energy contributions, which usually increase as the number of O atoms increases. -
SUPLEMENTARY INFORMATION Canonical and Explicitly-Correlated
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © the Owner Societies 2021 SUPLEMENTARY INFORMATION Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ/mol accuracy via cost-effective hybrid-post-CBS extrapolation A.J.C. Varandas∗,y,z,{ yDepartment of Physics, Qufu Normal University, China zDepartment of Physics, Universidade Federal do Espírito Santo, 29075-910 Vitória, Brazil {Department of Chemistry, and Chemistry Centre, University of Coimbra, 3004-535 Coimbra, Portugal E-mail: [email protected] Table 1: Systems in TS-106 # in TS-106 Formula Name # in A24 + TS-106 1 CFN Cyanogen fluoride 25 2 CFN Isocyanogen fluoride 26 3 CF2 Singlet difluoromethylene 27 4 CF2O Carbonyl fluoride 28 Continued on next page 1 continued from previous page # in TS-106 Formula Name # in A24 + TS-106 5 CF4 Tetrafluoromethane 29 6 CHF Singlet fluoromethylene 30 7 CHFO Formyl fluoride 31 8 CHF3 Trifluoromethane 32 9 CHN Hydrogen cyanide 33 10 CHN Hydrogen isocyanide 34 11 CHNO Cyanic acid 35 12 CHNO Isocyanic acid 36 13 CHNO Formonitrile oxide 37 14 CHNO Isofulminic acid 38 15 CH2 Singlet methylene 39 16 CH2F2 Difluoromethane 40 17 CH2N2 Cyanamide 41 18 CH2N2 3H-Diazirine 42 19 CH2N2 Diazomethane 43 20 CH2O Formaldehyde 44 21 CH2O Hydroxymethylene 45 22 CH2O2 Dioxirane 46 23 CH2O2 Formic acid 47 ∗ 24 CH2O3 Performic acid 48 25 CH3F Fluoromethane 49 26 CH3N Methanimine 50 27 CH3NO Formamide 51 ∗ 28 CH3NO2 Methyl nitrite 52 Continued on next page 2 continued from previous page # in TS-106 Formula -
Polymerization of Dicyanoacetylene † ‡ ○ † ○ ■ ¶ § ■ § ■ Huiyang Gou,*, , , Li Zhu, , Haw-Tyng Huang, , Arani Biswas, , Derek W
Article pubs.acs.org/cm From Linear Molecular Chains to Extended Polycyclic Networks: Polymerization of Dicyanoacetylene † ‡ ○ † ○ ■ ¶ § ■ § ■ Huiyang Gou,*, , , Li Zhu, , Haw-Tyng Huang, , Arani Biswas, , Derek W. Keefer, , ∥ ◆ ⊥ † ‡ † ‡ † Brian L. Chaloux, , Clemens Prescher, Liuxiang Yang, , Duck Young Kim, , Matthew D. Ward, ■ # # ∇ ∥ § ■ ¶ □ Jordan Lerach, Shengnan Wang, Artem R. Oganov, , Albert Epshteyn, John V. Badding, , , , † and Timothy A. Strobel*, † Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015, United States ‡ Center for High Pressure Science and Technology Advanced Research, Beijing 100094, China § Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ■ Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ¶ Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States □ Department of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, United States ∥ Naval Research Laboratory, 4555 Overlook Avenue, SW, Washington, DC 20375, United States ⊥ Center for Advanced Radiation Sources, University of Chicago, Argonne, Illinois 60437, United States # Department of Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State University of New York, Stony Brook, New York 11794-2100, United States ∇ Skolkovo Institute of Science and Technology,