Basis V3.5’ with Element Dependent Atomic Confinement Radii: Large(L) and Medium (M)
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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. -
Standard X-Ray Diffraction Powder Patterns
NBS MONOGRAPH 25 — SECTION 1 Standard X-ray Diffraction U.S. DEPARTMENT OF COMMERCE NATIONAL BUREAU OF STANDARDS THE NATIONAL BUREAU OF STANDARDS Functions and Activities The functions of the National Bureau of Standards are set forth in the Act of Congress, March 3, 1901, as amended by Congress in Public Law 619, 1950. These include the development and maintenance of the national standards of measurement and the provision of means and methods for making measurements consistent with these standards; the determination of physical constants and properties of materials; the development of methods and instruments for testing materials, devices, and structures; advisory services to government agencies on scien- tific and technical problems; invention and development of devices to serve special needs of the Government; and the development of standard practices, codes, and specifications. The work includes basic and applied research, development, engineering, instrumentation, testing, evaluation, calibration services, and various consultation and information services. Research projects are also performed for other government agencies when the work relates to and supplements the basic program of the Bureau or when the Bureau's unique competence is required. The scope of activities is suggested by the listing of divisions and sections on the inside of the back cover. Publications The results of the Bureau's research are published either in the Bureau's own series of publications or in the journals of professional and scientific societies. The Bureau itself publishes three periodicals available from the Government Printing Office: The Journal of Research, published in four separate sections, presents complete scientific and technical papers; the Technical News Bulletin presents summary and preliminary reports on work in progress; and Basic Radio Propagation Predictions provides data for determining the best frequencies to use for radio communications throughout the world. -
Chemistry: the Molecular Nature of Matter and Change
REVISED CONFIRMING PAGES The Components of Matter 2.1 Elements, Compounds, and 2.5 The Atomic Theory Today 2.8 Formula, Name, and Mass of Mixtures: An Atomic Overview Structure of the Atom a Compound 2.2 The Observations That Led to Atomic Number, Mass Number, and Binary Ionic Compounds an Atomic View of Matter Atomic Symbol Compounds That Contain Polyatomic Mass Conservation Isotopes Ions Definite Composition Atomic Masses of the Elements Acid Names from Anion Names Multiple Proportions 2.6 Elements: A First Look at the Binary Covalent Compounds The Simplest Organic Compounds: Dalton’s Atomic Theory Periodic Table 2.3 Straight-Chain Alkanes Postulates of the Atomic Theory Organization of the Periodic Table Masses from a Chemical Formula How the Atomic Theory Explains Classifying the Elements Representing Molecules with a the Mass Laws Compounds: An Introduction 2.7 Formula and a Model to Bonding 2.4 The Observations That Led to Mixtures: Classification and the Nuclear Atom Model The Formation of Ionic Compounds 2.9 Separation Discovery of the Electron and The Formation of Covalent An Overview of the Components of Its Properties Compounds Matter Discovery of the Atomic Nucleus (a) (b) (right) ©Rudy Umans/Shutterstock IN THIS CHAPTER . We examine the properties and composition of matter on the macroscopic and atomic scales. By the end of this chapter, you should be able to • Relate the three types of matter—elements or elementary substances, compounds, and mixtures—to the simple chemical entities that they comprise—atoms, ions, and molecules; -
(VI) and Chromium (V) Oxide Fluorides
Portland State University PDXScholar Dissertations and Theses Dissertations and Theses 1976 The chemistry of chromium (VI) and chromium (V) oxide fluorides Patrick Jay Green Portland State University Follow this and additional works at: https://pdxscholar.library.pdx.edu/open_access_etds Part of the Chemistry Commons Let us know how access to this document benefits ou.y Recommended Citation Green, Patrick Jay, "The chemistry of chromium (VI) and chromium (V) oxide fluorides" (1976). Dissertations and Theses. Paper 4039. https://doi.org/10.15760/etd.5923 This Thesis is brought to you for free and open access. It has been accepted for inclusion in Dissertations and Theses by an authorized administrator of PDXScholar. Please contact us if we can make this document more accessible: [email protected]. All ABSTRACT OF THE TllESIS OF Patrick Jay Green for the Master of Science in Chemistry presented April 16, 1976. Title: Chemistry of Chromium(VI) and Chromium(V) Oxide Fluorides. APPROVEO BY MEMBERS OF THE THESIS CO'"o\l TIEE: y . • Ii . ' I : • • • • • New preparative routes to chromyl fluoride were sought. It was found that chlorine ironofluoride reacts with chromium trioxide and chromyl chlo ride to produce chromyl fluoride. Attempts were ~ade to define a mechan ism for the reaction of ClF and Cr0 in light of by-products observed 3 and previous investigations. Carbonyl fluoride and chromium trioxide react to fom chro·yl fluoride and carbo:i dioxide. A mechanism was also proposed for this react10n. Chromium trioxide 11itl\ l~F6 or WF5 reacts to produce chromyl fluoride and the respective oxide tetrafluoride. 2 Sulfur hexafluoride did not react with Cr03. -
A Dicationic Iminophosphane Ying Kai Loh, Chitra Gurnani, Rakesh Ganguly, and Dragoslav Vidović*
A Dicationic Iminophosphane Ying Kai Loh, Chitra Gurnani, Rakesh Ganguly, and Dragoslav Vidović* Department of Chemistry and Biological Chemistry, Nanyang Technological University, 21 Nanyang Link, Singapore, 637371. Supporting Information Placeholder ABSTRACT: A novel dicationic system containing a PN frag- ment has been synthesized and structurally characterized. Accord- ing to the solid state analysis and theoretical investigation the dica- tionic iminophosphane resonance from is the most appropriate de- scription for the dication. However, the contribution from the phos- phorus mononitride resonance form is not negligible. Neutral two-eletron donor carbenes have proven to be quite versatile ligands for isolation of a wide variety of novel main group 1-4 species. Examples include diatomic allotropes (L-E2-L; L = car- bene, E = B, Si, Ge, P, As, etc)1a of boron, silicon, germanium, phosphorus, arsenic, etc.2-4 Nevertheless, these interesting mole- cules, among numerous other main group species, sparked a debate about the most appropriate way to describe bonding in these com- Figure 1. Recently isolated neutral (A) and radical cationic (B) 5,6 pounds. In particular, the arguments have been focused on phosphorus mononitrides, and general structure for carbones (C). whether the carbene moieties form typical covalent bonds or the Dipp = 2,6-diisopropylphenyl. use of dative bond analogy is also valid. The latest evidence showed that the L-E bonds for L-B2-L are quite strong suggesting a sub- stantial covalent character.6 However, Frenking argued that dative The overall synthesis of the target dication is summarized in bonds could be also very strong by the combination of -donation Scheme 1. -
Safety Data Sheet
SAFETY DATA SHEET Preparation Date: 05/19/2015 Revision Date: 05/08/2017 Revision Number: G2 1. IDENTIFICATION Product identifier Product code: B1100 Product Name: BISMUTH METAL, GRANULAR, REAGENT Other means of identification Synonyms: Bismuth-209 Bismuth, elemental CAS #: 7440-69-9 RTECS # EB2600000 CI#: Not available Recommended use of the chemical and restrictions on use Recommended use: In safety devices in fire detection and extinguishing systems; Catalyst for making acrylic fibers; In production of malleable irons; carrier for radioactive uranium fuel in atomic reactor; In printing industry; alloying agent; chemical intermediate for pharmaceuticals and other chemicals; In cosmetics. Uses advised against No information available Supplier: Spectrum Chemical Mfg. Corp 14422 South San Pedro St. Gardena, CA 90248 (310) 516-8000. Order Online At: https://www.spectrumchemical.com Emergency telephone number Chemtrec 1-800-424-9300 Contact Person: Martin LaBenz (West Coast) Contact Person: Ibad Tirmiz (East Coast) 2. HAZARDS IDENTIFICATION Classification This chemical is not considered hazardous by the 2012 OSHA Hazard Communication Standard (29 CFR 1910.1200) Not a dangerous substance or mixture according to the Globally Harmonized System (GHS) Label elements Not classified Hazards not otherwise classified (HNOC) Not Applicable Other hazards May be harmful if swallowed Product code: B1100 Product name: BISMUTH METAL, 1 / 11 GRANULAR, REAGENT 3. COMPOSITION/INFORMATION ON INGREDIENTS Components CAS-No. Weight % Bismuth Metal 7440-69-9 100 4. FIRST AID MEASURES First aid measures General Advice: National Capital Poison Center in the United States can provide assistance if you have a poison emergency and need to talk to a poison specialist. -
Naming Molecular Compounds General Instructions: Please Do the Activities for Each Day As Indicated
Teacher Name: Dwight Lillie Student Name: ________________________ Class: ELL Chemistry Period: Per 4 Assignment: Assignment week 2 Due: Friday, 5/8 Naming Molecular Compounds General Instructions: Please do the activities for each day as indicated. Any additional paper needed please attach. Submitted Work: 1) Completed packet. Questions: Please send email to your instructor and/or attend published virtual office hours. Schedule: Date Activity Monday (4/27) Read Sections 9.3, 9.5 in your textbook. Tuesday (4/28) Read and work through questions 1-9 Wednesday (4/29) Read and work through questions 10-14 Thursday (4/30) Read and work through questions 14-18 Friday (5/31) Read and work through questions 19-21 How are the chemical formula and name of a molecular compound related? Why? When you began chemistry class this year, you probably already knew that the chemical formula for carbon dioxide was CO2. Today you will find out why CO2 is named that way. Naming chemical compounds correctly is of paramount importance. The slight difference between the names carbon monoxide (CO, a poisonous, deadly gas) and carbon dioxide (CO2, a greenhouse gas that we exhale when we breathe out) can be the difference between life and death! In this activity you will learn the naming system for molecular compounds. Model 1 – Molecular Compounds Molecular Number of Atoms Number of Atoms in Name of Compound Formula of First Element Second Element ClF Chlorine monofluoride ClF5 1 5 Chlorine pentafluoride CO Carbon monoxide CO2 Carbon dioxide Cl2O Dichlorine monoxide PCl5 Phosphorus pentachloride N2O5 Dinitrogen pentoxide 1. Fill in the table to indicate the number of atoms of each type in the molecular formula. -
Injection of Meteoric Phosphorus Into Planetary Atmospheres
Planetary and Space Science 187 (2020) 104926 Contents lists available at ScienceDirect Planetary and Space Science journal homepage: www.elsevier.com/locate/pss Injection of meteoric phosphorus into planetary atmospheres Juan Diego Carrillo-Sanchez a, David L. Bones a, Kevin M. Douglas a, George J. Flynn b, Sue Wirick c, Bruce Fegley Jr. d, Tohru Araki e, Burkhard Kaulich e, John M.C. Plane a,* a School of Chemistry, University of Leeds, Woodhouse Lane, Leeds, LS2 9JT, UK b State University of New York at Plattsburgh, Department of Physics, 101 Broad Street, Plattsburg, NY, 12901, USA c Focused Beam Enterprises, Westhampton, NY, 11977, USA d Planetary Chemistry Laboratory, Department of Earth & Planetary Sciences and McDonnell Center for the Space Sciences, Washington University, St Louis, MO, 63130, USA e Diamond Light Source Ltd, Harwell Science & Innovation Campus, Didcot, OX11 0DE, UK ARTICLE INFO ABSTRACT Keywords: This study explores the delivery of phosphorus to the upper atmospheres of Earth, Mars, and Venus via the Cosmic dust ablation of cosmic dust particles. Micron-size meteoritic particles were flash heated to temperatures as high as Planetary atmospheres 2900 K in a Meteor Ablation Simulator (MASI), and the ablation of PO and Ca recorded simultaneously by laser Ablation induced fluorescence. Apatite grains were also ablated as a reference. The speciation of P in anhydrous chondritic Phosphorus thermodynamics porous Interplanetary Dust Particles was made by K-edge X-ray absorption near edge structure (XANES) spec- Zodiacal cloud troscopy, demonstrating that P mainly occurs in phosphate-like domains. A thermodynamic model of P in a sil- icate melt was then developed for inclusion in the Leeds Chemical Ablation Model (CABMOD). -
Operation Permit Application
Un; iy^\ tea 0 9 o Operation Permit Application Located at: 2002 North Orient Road Tampa, Florida 33619 (813) 623-5302 o Training Program TRAINING PROGRAM for Universal Waste & Transit Orient Road Tampa, Florida m ^^^^ HAZARDOUS WAb 1 P.ER^AlTTlNG TRAINING PROGRAM MASTER INDEX CHAPTER 1: Introduction Tab A CHAPTER 2: General Safety Manual Tab B CHAPTER 3: Protective Clothing Guide Tab C CHAPTER 4: Respiratory Training Program Tab D APPENDIX 1: Respiratory Training Program II Tab E CHAPTER 5: Basic Emergency Training Guide Tab F CHAPTER 6: Facility Operations Manual Tab G CHAPTER 7: Land Ban Certificates Tab H CHAPTER 8: Employee Certification Statement Tab. I CHAPTER ONE INTRODUCTION prepared by Universal Waste & Transit Orient Road Tampa Florida Introducti on STORAGE/TREATMENT PERSONNEL TRAINING PROGRAM All personnel involved in any handling, transportation, storage or treatment of hazardous wastes are required to start the enclosed training program within one-week after the initiation of employment at Universal Waste & Transit. This training program includes the following: Safety Equipment Personnel Protective Equipment First Aid & CPR Waste Handling Procedures Release Prevention & Response Decontamination Procedures Facility Operations Facility Maintenance Transportation Requirements Recordkeeping We highly recommend that all personnel involved in the handling, transportation, storage or treatment of hazardous wastes actively pursue additional technical courses at either the University of South Florida, or Tampa Junior College. Recommended courses would include general chemistry; analytical chemistry; environmental chemistry; toxicology; and additional safety and health related topics. Universal Waste & Transit will pay all registration, tuition and book fees for any courses which are job related. The only requirement is the successful completion of that course. -
Revised Group Additivity Values for Enthalpies of Formation (At 298 K) of Carbon– Hydrogen and Carbon–Hydrogen–Oxygen Compounds
Revised Group Additivity Values for Enthalpies of Formation (at 298 K) of Carbon– Hydrogen and Carbon–Hydrogen–Oxygen Compounds Cite as: Journal of Physical and Chemical Reference Data 25, 1411 (1996); https://doi.org/10.1063/1.555988 Submitted: 17 January 1996 . Published Online: 15 October 2009 N. Cohen ARTICLES YOU MAY BE INTERESTED IN Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties The Journal of Chemical Physics 29, 546 (1958); https://doi.org/10.1063/1.1744539 Critical Evaluation of Thermochemical Properties of C1–C4 Species: Updated Group- Contributions to Estimate Thermochemical Properties Journal of Physical and Chemical Reference Data 44, 013101 (2015); https:// doi.org/10.1063/1.4902535 Estimation of the Thermodynamic Properties of Hydrocarbons at 298.15 K Journal of Physical and Chemical Reference Data 17, 1637 (1988); https:// doi.org/10.1063/1.555814 Journal of Physical and Chemical Reference Data 25, 1411 (1996); https://doi.org/10.1063/1.555988 25, 1411 © 1996 American Institute of Physics for the National Institute of Standards and Technology. Revised Group Additivity Values for Enthalpies of Formation (at 298 K) of Carbon-Hydrogen and Carbon-Hydrogen-Oxygen Compounds N. Cohen Thermochemical Kinetics Research, 6507 SE 31st Avenue, Portland, Oregon 97202-8627 Received January 17, 1996; revised manuscript received September 4, 1996 A program has been undertaken for the evaluation and revision of group additivity values (GAVs) necessary for predicting, by means of Benson's group additivity method, thermochemical properties of organic molecules. This review reports on the portion of that program dealing with GAVs for enthalpies of formation at 298.15 K (hereinafter abbreviated as 298 K) for carbon-hydrogen and carbon-hydrogen-oxygen compounds. -
Standard Thermodynamic Properties of Chemical
STANDARD THERMODYNAMIC PROPERTIES OF CHEMICAL SUBSTANCES ∆ ° –1 ∆ ° –1 ° –1 –1 –1 –1 Molecular fH /kJ mol fG /kJ mol S /J mol K Cp/J mol K formula Name Crys. Liq. Gas Crys. Liq. Gas Crys. Liq. Gas Crys. Liq. Gas Ac Actinium 0.0 406.0 366.0 56.5 188.1 27.2 20.8 Ag Silver 0.0 284.9 246.0 42.6 173.0 25.4 20.8 AgBr Silver(I) bromide -100.4 -96.9 107.1 52.4 AgBrO3 Silver(I) bromate -10.5 71.3 151.9 AgCl Silver(I) chloride -127.0 -109.8 96.3 50.8 AgClO3 Silver(I) chlorate -30.3 64.5 142.0 AgClO4 Silver(I) perchlorate -31.1 AgF Silver(I) fluoride -204.6 AgF2 Silver(II) fluoride -360.0 AgI Silver(I) iodide -61.8 -66.2 115.5 56.8 AgIO3 Silver(I) iodate -171.1 -93.7 149.4 102.9 AgNO3 Silver(I) nitrate -124.4 -33.4 140.9 93.1 Ag2 Disilver 410.0 358.8 257.1 37.0 Ag2CrO4 Silver(I) chromate -731.7 -641.8 217.6 142.3 Ag2O Silver(I) oxide -31.1 -11.2 121.3 65.9 Ag2O2 Silver(II) oxide -24.3 27.6 117.0 88.0 Ag2O3 Silver(III) oxide 33.9 121.4 100.0 Ag2O4S Silver(I) sulfate -715.9 -618.4 200.4 131.4 Ag2S Silver(I) sulfide (argentite) -32.6 -40.7 144.0 76.5 Al Aluminum 0.0 330.0 289.4 28.3 164.6 24.4 21.4 AlB3H12 Aluminum borohydride -16.3 13.0 145.0 147.0 289.1 379.2 194.6 AlBr Aluminum monobromide -4.0 -42.0 239.5 35.6 AlBr3 Aluminum tribromide -527.2 -425.1 180.2 100.6 AlCl Aluminum monochloride -47.7 -74.1 228.1 35.0 AlCl2 Aluminum dichloride -331.0 AlCl3 Aluminum trichloride -704.2 -583.2 -628.8 109.3 91.1 AlF Aluminum monofluoride -258.2 -283.7 215.0 31.9 AlF3 Aluminum trifluoride -1510.4 -1204.6 -1431.1 -1188.2 66.5 277.1 75.1 62.6 AlF4Na Sodium tetrafluoroaluminate