DOCSLIB.ORG

L This Thesis Comes Within Category D. Lj

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
L This Thesis Comes Within Category D. Lj REFERENCE ONLY 2 8 0 9 5 8 5 6 8 7 UNIVERSITY OF LONDON THESIS Degree Year S . o o ' l Name of Author £.»e£Y)/0 COPYRIGHT This is a thesis accepted for a Higher Degree of the University of London. It is an unpublished typescript and the copyright is held by the author. All persons consulting the thesis must read and abide by the Copyright Declaration below. COPYRIGHT DECLARATION I recognise that the copyright of the above-described thesis rests with the author and that no quotation from it or information derived from it may be published without the prior written consent of the author. LOAN Theses may not be lent to individuals, but the University Library may lend a copy to approved libraries within the United Kingdom, for consultation solely on the premises of those libraries. Application should be made to: The Theses Section, University of London Library, Senate House, Malet Street, London WC1E 7HU. REPRODUCTION University of London theses may not be reproduced without explicit written permission from the University of London Library. Enquiries should be addressed to the Theses Section of the Library. Regulations concerning reproduction vary according to the date of acceptance of the thesis and are listed below as guidelines. A. Before 1962. Permission granted only upon the prior written consent of the author. (The University Library will provide addresses where possible). B. 1962- 1974. In many cases the author has agreed to permit copying upon completion of a Copyright Declaration. C. 1975 - 1988. Most theses may be copied upon completion of a Copyright Declaration. D. 1989 onwards. Most theses may be copied. This thesis com es within category D. I I This copy has been deposited in the Library of ----------- l j [ ^ ^ -------- This copy has been deposited in the University of London Library, Senate □ House, Malet Street, London WC1E 7HU. Computational Studies of Molecular Actinide and Lanthanide complexes Kieran IM Ingram A dissertation submitted in partial fulfillment of the requirements for the degree of Doctor of Philosophy of the University of London. Department of Chemistry University College London July 8 , 2007 UMI Number: U592055 All rights reserved INFORMATION TO ALL USERS The quality of this reproduction is dependent upon the quality of the copy submitted. In the unlikely event that the author did not send a complete manuscript and there are missing pages, these will be noted. Also, if material had to be removed, a note will indicate the deletion. Dissertation Publishing UMI U592055 Published by ProQuest LLC 2013. Copyright in the Dissertation held by the Author. Microform Edition © ProQuest LLC. All rights reserved. This work is protected against unauthorized copying under Title 17, United States Code. ProQuest LLC 789 East Eisenhower Parkway P.O. Box 1346 Ann Arbor, Ml 48106-1346 I. Kieran I M Ingram, confirm that the work presented in this thesis is my own. Where information has been derived from other sources. I can confirm that his has been indicated in this thesis. Abstract This thesis reports computational DFT studies of three families of complexes (see below). Before presenting the results from these studies, the first chapter introduces the lanthanides and actinides and investigates their similarities and differences through a discussion of selected compounds of each of the series of metals. The second chapter introduces the electronic structure methods that were used in this research and mentions some of the relevant computational utilities. C hapter 3 discusses DFT studies of mixed water/hydroxide uranyl systems, [UO^HiO),, T- T)' for jt - 0 ♦ 5 with a = 5. and some a = 3, 4. The reasons for the observed lengthening, and resultant weakening, of U O v/ as jr increases are investigated. These studies show that this lengthening appears to be predominantly due to a reduction in ionic character stemming from charge build up on the U centre, and not from hydroxide / Ov/ competition for U 6J, as has been previously suggested. Time-Dependent DFT is used in chapter 4 to simulate the electronic spectra of [UO-jfNCN^] and [UOjiNPNfj] in order to investigate why these complexes are coloured red rather than the normally observed green/yellow of uranyl systems. This chapter involves some preliminary benchmarking calculations on three other uranyl complexes. [UC^CLfTBP^J, [UC^C^CTHFfj], [UO-jiNO;})-2 (TBP )-2 ], as there is as yet no literature suggesting suitable exchange potentials and/or basis sets for TD-DFT calculations on actinides. The conclusion was reached that the unusual colour of the nitrogen donor complexes is due to a small FIOMO-LUMO gap resulting from the relatively low energy nitrogen based ligand MOs compared with usual uranyl ligands such as O and Cl. Chapter 5 systematically investigates [M(N(EPR. 2 )2 h], M = Ln (Ln = La, Ce, Pr, Pm, Eu), An (An = U, Np, Pu, Am, Cm); E = O, S, Se, Te; R = H to investigate the ligands’ suitability for extraction of An(III) from Ln(Ill), and also to test the suitability of La and U as models for Eu and Am/Cm respectively. The results lead me to conclude that chalcogen donor ligands are extremely promising for successful separation of Cm from Am and Eu, but good separation factors of Am from Eu seem unlikely. Furthermore 1 conclude that La and U are not suitable models for Eu and Am/Cm as the 2+ capability of Eu seems present in with S, Se, Te; U shows considerable covalency in M E with the heavier chalcogens and there is no evidence of covalency in any Am E or Cm E. Acknowledgements Firstly I would like to thank my supervisor, Nik Kaltsoyannis, for his constant encourage­ ment, advice, and help in untangling my results, without which this thesis would not have been possible. I would like to extend my thanks to the chemistry department, specifically the members of G 19 past and present. I feel very lucky to have spent 3 years working with such intelligent and interesting people and will miss them all. A special thank you must go to my three good friends Luke, Andrea, and Dervise, who have played a larger role in my PhD than anyone else; their constant enthusiasm for science has been inspirational and their (almost!) unfailing good humour, not to mention the excellent technical help from Luke in particular, has been a huge comfort to me. I have received an enormous amount of support from my family and would like to specifically thank Mix and Julia as well as Bill, Jean, Marty and Clare, each of whom has helped me financially at some point and made the whole experience a lot easier than it would otherwise have been. My brothers Rendel and Estel have both listened with enthusiasm to endless accounts of my work and for this 1 am grateful, 1 only hope my words w ill filter down and influence my nieces' career choices! Finally I wish to thank my dear friends, you’re the reason I’ve loved living in London and therefore you’re a large part of this thesis. Kate, Helen, Sarah, Maria, Noel, Richard, John. Jamie, Greg, Andy, and finally Ed, thanks. I love you all. Contents 1 Introduction 17 1.1 The electronic structures of the/ elements ..................................................... 18 1.1.1 Lanthanides ............................................................................................ 18 1.1.2 A ctin id es ................................................................................................ 21 1.1.3 Comparing Ln with An compounds ................................................. 24 1.2 Research Projects................................................................................................ 27 1.2.1 A Density Functional Theory investigation of the geometric and electronic structures of [U0 2 (H2 0 )a x(OH ) x ] ( 2 x)+ for x — 0 —> 5 with a = 5, and some a = 3 ,4 ............................................................ 28 1.2.2 The Performance of Time-Dependent Density Functional Theory in the simulation of the electronic spectra of molecular uranium complexes ............................................................................................... 28 1.2.3 Covalency in the/ -element-chalcogen bond. Computational stud­ ies of [M(N(EPR2)2)3], M = Ln (Ln = La, Ce, Pr, Pm, Eu), An (An = U, Np, Pu, Am, Cm); E = O, S, Se, Te; R = H, Me, * P r 29 2 Electronic Structure Theory 31 2.1 Density Functional Theory (D F T ) .................................................................. 31 2.1.1 Exchange-Correlation Functionals ..................................................... 34 2.1.2 Time Dependent-Density Functional Theory (TD-DFT) ................. 37 2.2 Basis F unctions ................................................................................................... 38 2.2.1 Satisfying the Pauli Principle ............................................................... 38 2.2.2 Slater Type Orbitals ............................................................................ 41 2.2.3 Gaussian Type O rbitals ......................................................................... 41 2.2.4 Basis Sets and Nomenclature ............................................................... 42 2.2.5 Effective Core Potentials and the Frozen Core Approximation . 44 2.3 R elativ ity............................................................................................................. 45 Contents 2.3.1 Relativistic E C P s ................................................................................... 47 2.3.2 Quasi-Relativistic methods .................................................................. 47 2.4 Computational Methods
Load more

Recommended publications
  • T a B L E O F C O N T E N
    T A B L E O F C O N T E N T S Page PREFACE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ v EXPLANATORY NOTES ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ vii Terminology ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ vii Use of specific terms and characters ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ vii Glossary on chemical terms ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ix Abbreviations ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ x Sample Monograph (PART ONE) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xi Chemical information and regime of control ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xii Other common names ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xiii Salts and derivatives ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xiv Cross-Index (PART TWO) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xv Bilingual Lists (PART THREE) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xv International Regime of Control (PART FOUR) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xvi Scheduling History and Current Control Status ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xvi Scope and Regime of Control of Substances, their Salts, Isomers, Esters and Ethers ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ xvii PART ONE Monographs on Narcotic Drugs and Psychotropic
    [Show full text]
  • Structure / Nomenclature Guide
    Structure / Nomenclature Guide A Guide to the Graphic Representation and Nomenclature of Chemical Formulae in the European Pharmacopoeia European Pharmacopoeia European Directorate for the Quality of Medicines & HealthCare 2011 2nd Edition © Council of Europe, 67075 Strasbourg Cedex, France - 2011 All rights reserved Making copies of this fi le for commercial purposes or posting this fi le on a website that is open to public consultation is strictly prohibited. S/N GUIDE 2011, European Pharmacopoeia 2011:2nd Edition NOMENCLATURE AND GRAPHIC REPRESENTATION OF CHEMICAL FORMULAE CONTENTS PREAMBLE SECTION A – General rules for graphic representation SECTION B – Graphic rules specific to the Ph. Eur. SECTION C – Main structural classes SECTION D – Nomenclature and application of IUPAC rules SECTION E – Frequently asked questions (FAQ) REFERENCES PREAMBLE The guide on nomenclature and graphic representation of chemical formulae has been prepared to reply to a number of questions from the European Pharmacopoeia Commission and users of the Ph. Eur. I. CHEMICAL NAME OR GRAPHIC REPRESENTATION? In principle, a chemical structure or name alone can be used to define a chemical compound. However, the Ph. Eur. uses both to facilitate checking and to remove ambiguities. Each system has its advantages and disadvantages, which are summarised below. 1. STRUCTURES Advantages: molecules are immediately recognisable and their structures are easily compared. Limits: there is a risk of some inaccuracy with any representation of a chemical structure because it involves drawing a molecule with a 3–dimensional structure in 2 dimensions; bond angles and lengths are not necessarily depicted accurately. 2. NAMES Advantages: stereochemistry is specified directly with no need to interpret the structure.
    [Show full text]
  • Nomenclature of Tetrapyrroles
    Pure & Appi. Chem. Vol.51, pp.2251—2304. 0033-4545/79/1101—2251 $02.00/0 Pergamon Press Ltd. 1979. Printed in Great Britain. PROVISIONAL INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY and INTERNATIONAL UNION OF BIOCHEMISTRY JOINT COMMISSION ON BIOCHEMICAL NOMENCLATURE*t NOMENCLATURE OF TETRAPYRROLES (Recommendations, 1978) Prepared for publication by J. E. MERRITT and K. L. LOENING Comments on these proposals should be sent within 8 months of publication to the Secretary of the Commission: Dr. H. B. F. DIXON, Department of Biochemistry, University of Cambridge, Tennis Court Road, Cambridge CB2 1QW, UK. Comments from the viewpoint of languages other than English are encouraged. These may have special significance regarding the eventual publication in various countries of translations of the nomenclature finally approved by IUPAC-IUB. PROVISIONAL IUPAC—ITJB Joint Commission on Biochemical Nomenclature (JCBN), NOMENCLATUREOF TETRAPYRROLES (Recommendations 1978) CONTENTS Preface 2253 Introduction 2254 TP—O General considerations 2256 TP—l Fundamental Porphyrin Systems 1.1 Porphyrin ring system 1.2 Numbering 2257 1.3 Additional fused rings 1.4 Skeletal replacement 2258 1.5 Skeletal replacement of nitrogen atoms 2259 1.6Fused porphyrin replacement analogs 2260 1.7Systematic names for substituted porphyrins 2261 TP—2 Trivial names and locants for certain substituted porphyrins 2263 2.1 Trivial names and locants 2.2 Roman numeral type notation 2265 TP—3 Semisystematic porphyrin names 2266 3.1 Semisystematic names in substituted porphyrins 3.2 Subtractive nomenclature 2269 3.3 Combinations of substitutive and subtractive operations 3.4 Additional ring formation 2270 3.5 Skeletal replacement of substituted porphyrins 2271 TP—4 Reduced porphyrins including chlorins 4.1 Unsubstituted reduced porphyrins 4.2 Substituted reduced porphyrins.
    [Show full text]
  • Appendix 13 Trivial Names Still in Common Use for Selected Inorganic and Organic Compounds, Inorganic Ions and Organic Substituents
    Appendix 13 Trivial names still in common use for selected inorganic and organic compounds, inorganic ions and organic substituents Many of the trivial names are accepted by the IUPAC. The list is selective but includes many chemicals used in routine laboratory work. Trivial name IUPAC namea Formula or structure Acetamide Ethanamide O Me NH2 Acetic acid Ethanoic acid O Me OH Acetone Propanone Me Me O Acetonitrile Ethanenitrile Me C N Acetylacetone (Hacac) Pentane-2,4-dione OO Acetyl chloride Ethanoyl chloride O Me Cl Acetylene Ethyne HH Allene Propadiene H2CCHC 2 Aniline Phenylamine NH2 Anisole Methoxybenzene OMe # Pearson Education Limited, 2002 2 APPENDIX 13 . Trivial names still in common use Trivial name IUPAC namea Formula or structure Arsine Arsane As H H H Bicarbonate Hydrogentrioxocarbonate(IV) O O C OH Boric acid (orthoboric acid, boracic acid) Trioxoboric acid OH HO B OH Borohydride Tetrahydroborate(1±) H B H H H tButyl (tert-butyl) (substituent) 1,1-Dimethylethyl CMe3 Carbon tetrachloride Tetrachloromethane Cl C Cl Cl Cl Carbonate Trioxocarbonate(IV) O O C O Chloroform Trichloromethane H C Cl Cl Cl 18-Crown-6 1,4,7,10,13,16- Hexaoxacyclooctadecane O O O O O O Cumene Isopropylbenzene Dimethylacetylene But-2-yne Me Me Ethylene Ethene HH H H # Pearson Education Limited, 2002 APPENDIX 13 . Trivial names still in common use 3 Trivial name IUPAC namea Formula or structure Ethylenediamine (en) 1,2-Ethanediamine H2NNH2 Ethylene glycol Ethane-1,2-diol HO OH Formaldehyde Methanal O H H Formamide Methanamide O H NH2 Formic acid Methanoic acid O H OH Hydrogen sul®de Sulfane S H H Isopropyl (substituent) 2-Methylethyl CHMe2 Mesitylene 1,3,5-Trimethylbenzene Me Me Me Methylene chloride Dichloromethane H C H Cl Cl Nitrate Trioxonitrate(V) O ON O Nitrite Dioxonitrate(III) N O O Nitronium Nitryl OON Perchlorate Tetraoxochlorate(VII) O Cl O O O Permanganate Tetraoxomanganate(VII) O Mn O O O # Pearson Education Limited, 2002 4 APPENDIX 13 .
    [Show full text]
  • IUPAC. Natural Products and Related Compounds
    Pure Appl. Chem., Vol. 71, No. 4, pp. 587–643, 1999. Printed in Great Britain. ᭧ 1999 IUPAC INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY ORGANIC CHEMISTRY DIVISION COMMISSION ON NOMENCLATURE OF ORGANIC CHEMISTRY (III.1) REVISED SECTION F: NATURAL PRODUCTS AND RELATED COMPOUNDS (IUPACRecommendations1999) Prepared for publication by P. M. GILES, Jr Chemical Abstracts Service, Columbus, OH 43210, USA Membership of the Working Party (1982–1997): J. R. Bull (Republic of South Africa), H. A. Favre (Canada), M. A. C. Kaplan (Brazil), L. Maat (Netherlands), A. D. McNaught (UK), G. P. Moss (UK), W. H. Powell (USA), R. Schoenfeld† (Australia), O. Weissbach (Federal Republic of Germany). Membership of the Commission on Nomenclature of Organic Chemistry during the preparation of this document was as follows: Titular Members: O. Achmatowicz (Poland) 1979–1987; J. Blackwood (USA) 1996–1998; H, J. T. Bos (Netherlands) 1987– 1995, Vice-Chairman, 1991–1995; J. R. Bull (Republic of South Africa) 1987–1993; F. Cozzi (Italy) 1996–; H. A. Favre (Canada) 1989–, Chairman, 1991–; P. M. Giles, Jr. (USA) 1989–1995; E. W. Godly (UK) 1987–1993, Secretary, 1989–1993; D. Hellwinkel (Federal Republic of Germany) 1979–1987, Vice-Chairman, 1981–1987; B. J. Herold (Portugal) 1994–; K. Hirayama (Japan) 1975–1983; M. V. Kisaku¨rek (Switzerland) 1994–, Vice-Chairman, 1996–; A. D. McNaught (UK) 1979– 1987; G. P. Moss (UK) 1977–1987, Chairman, 1981–1987, Vice-Chairman, 1979–1981; R. Panico (France) 1981–1991, Vice- Chairman, 1989–1991; W. H. Powell (USA), Secretary, 1979–1989; J. C. Richer (Canada) 1979–1989, Vice-Chairman, 1987–1989; P.
    [Show full text]
  • Nomenclature IUPAC Nomenclature for Organic Chemistry What Is IUPAC Nomenclature?
    Nomenclature IUPAC nomenclature for organic chemistry What is IUPAC nomenclature? • A systematic method of naming organic chemical compounds as recommended by the International Union of Pure and Applied Chemistry (IUPAC). • It provides an unambiguous structure. • Official IUPAC naming recommendations are not always followed in practice, and the common or trivial name may be used. rules for alkane nomenclature • Find and name the longest carbon chain • Name the groups attached to the longest carbon chain • Number the chain consecutively, starting at the end nearest a substituted group • Designate the location of each substituent group • Assemble the name by listing groups in alphabetical order and the main chain last Main chain and alkyl group names # of # of Name Name Main chain names AlkylCarbons group names Carbons methyl 1 butyl 4 Name # of Carbons Name # of Carbons ethyl 2 pentyl 5 methane 1 hexane 6 propyl 3 Hexyl 6 ethane 2 heptane 7 propane 3 octane 8 (CH3)2CH butane 4 nonane 9 Group (CH3)2CH– CH3CH2CH(CH3)– (CH3)3C– CH2– Name Isopropyl Isobutyl sec-Butyl tert-Butyl pentane 5 decane 10 Example • Longest chain/main chain: • 7 carbons (circled) • Name: heptane • Side chain groups: • 1-carbon group at position 3 Answer: • Name: 3-methyl 4-ethyl-3• -methylheptane2-carbon group at position 4 • Name: 4-methyl Naming ring compounds • Same rules as alkane nomenclature except: • A cyclo- prefix is added to the root name • Groups are numbered to give multiple substituents the lowest possible numbers • When there is only one substituent, it
    [Show full text]
  • Principles of Chemical Nomenclature a GUIDE to IUPAC RECOMMENDATIONS Principles of Chemical Nomenclature a GUIDE to IUPAC RECOMMENDATIONS
    Principles of Chemical Nomenclature A GUIDE TO IUPAC RECOMMENDATIONS Principles of Chemical Nomenclature A GUIDE TO IUPAC RECOMMENDATIONS G.J. LEIGH OBE TheSchool of Chemistry, Physics and Environmental Science, University of Sussex, Brighton, UK H.A. FAVRE Université de Montréal Montréal, Canada W.V. METANOMSKI Chemical Abstracts Service Columbus, Ohio, USA Edited by G.J. Leigh b Blackwell Science © 1998 by DISTRIBUTORS BlackweilScience Ltd Marston Book Services Ltd Editorial Offices: P0 Box 269 Osney Mead, Oxford 0X2 0EL Abingdon 25 John Street, London WC1N 2BL Oxon 0X14 4YN 23 Ainslie Place, Edinburgh EH3 6AJ (Orders:Tel:01235 465500 350 Main Street, Maiden Fax: MA 02 148-5018, USA 01235 465555) 54 University Street, Carlton USA Victoria 3053, Australia BlackwellScience, Inc. 10, Rue Casmir Delavigne Commerce Place 75006 Paris, France 350 Main Street Malden, MA 02 148-5018 Other Editorial Offices: (Orders:Tel:800 759 6102 Blackwell Wissenschafts-Verlag GmbH 781 388 8250 KurfUrstendamm 57 Fax:781 388 8255) 10707 Berlin, Germany Canada Blackwell Science KK Copp Clark Professional MG Kodenmacho Building 200Adelaide St West, 3rd Floor 7—10 Kodenmacho Nihombashi Toronto, Ontario M5H 1W7 Chuo-ku, Tokyo 104, Japan (Orders:Tel:416 597-1616 800 815-9417 All rights reserved. No part of Fax:416 597-1617) this publication may be reproduced, stored in a retrieval system, or Australia BlackwellScience Pty Ltd transmitted, in any form or by any 54 University Street means, electronic, mechanical, Carlton, Victoria 3053 photocopying, recording or otherwise, (Orders:Tel:39347 0300 except as permitted by the UK Fax:3 9347 5001) Copyright, Designs and Patents Act 1988, without the prior permission of the copyright owner.
    [Show full text]
  • The Periodic Table
    The Periodic Table 7. Families of the Periodic Table Some of these include: A. Alkali Metals B. Alkaline Earth Metals C. Halogens D. Noble Gases Definition of a Family: a group of elements with similar chemical and (often) physical properties. These groups are found in vertical columns in the periodic table, and note that these patterns emerge by listing the elements in order of atomic number. (This is sometimes referred to as the Periodic Law.) A The Alkali Metals Alkali is derived from an Arabic word alqaliy, meaning ashes of saltwort. Soon you'll understand the connection. 1. Physical Properties 3Li a) Do they have a common appearance?__________ 11Na b) Are they conductors of electricity?______________ K c) What can you generalize about their melting points?___________ 19 37Rb 2. Chemical Properties 55Cs a) What common ion is formed by alkali metals?__________ b) Outline the electron arrangement for the first three members of the family. 87Fr 36 Module 1: Matter: An Introduction to Chemistry c) What happens when one electron is removed from each of the above to form their common ion? d) Sodium is found in oceans, neurons and in minerals but always in the Na+1 form. Na would destroy living cells and cause explosive reactions in the ocean. To make neutral sodium, we pass electricity through molten NaCl, thus forcing Na+1 to take back its electron. What do you infer from the above? e) Specific Reactions of the Alkali Metals The members of this family react vigorously with acids, water, oxygen and halogens. The reaction with water generates hydrogen gas and a base.
    [Show full text]
  • IUPAC's 1996 Recommendations on Nomenclature of Carbohydrates
    IUPAC's 1996 Recommendations on Nomenclature of Carbohydrates INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY and INTERNATIONAL UNION OF BIOCHEMISTRY AND MOLECULAR BIOLOGY JOINT COMMISSION ON BIOCHEMICAL NOMENCLATURE" NOMENCLATURE OF CARBOHYDRATES (Recommendations 1996) Preparedfor publication by ALAN D. McNAUGHT The Royal Society of Chemistry, Thomas Graham House, Science Park, Milton Road, Cambridge CB4 4WF. UK "Members of the Commission (JCBN) at various times during the work on this document (1983-1996) were as follows; Chnirmen: H.B.F. Oilton (UK), J.F.G. Vliegenthart (Netherlands), A. Comish-Bowden (France); Sure· lariu: A. Cornish-Bowden (France), M.A. Chester (Sweden), AJ. Barrett (UK), J .C. Rigg (Netherlands); Membus: J.R. Bull (RSA), R. Cammack (UK), D. Coucouvanis (USA), D. Horton (USA). M.A.C. Kaplan (Brazil), P. Karlson (Germany), C. Liebecq (Belgium). K.L. Loening (USA), G.P. Moss (UK). J. Reedijk (Netherlands), K.F. Tipton (Ireland), S. Velick (USA). P. Venetianer (Hungary). Additional contributors to the formulation of these recommendations: Expert Panel: D. Horton (USA)(Convener), O. Achmatowicz (Poland), L. Anderson (USA), S.J. Angyal (Australia), R. Gigg (UK), B. Lindberg (Sweden). DJ. Manners (UK), H. Paulsen (Germany), R. Schauer (Germany). Nomenciarllre CommitreeoflUBMB (NC-lUBMB) (those additional tolCBN): A. Bairoch (Switzerland), H. Berman (USA), H. Bielka (Germany), C.R. Cantor (USA), W. Saenger (Germany). N. Sharon (Israel), E. van Lenten (USA). E.C. Webb (Australia). American Chemical Society Commillee for Carbohydrare Nomenciarure: D. Horton (Chairman), L. Anderson. D.C. Baker, H.H. Baer, J.N. BeMiller, B. Bossenbroek, R. W. Jeanloz, K.L. Loening. W. A. Szarek. R.S. Tipson.
    [Show full text]
  • Appendix A: Chemical Nomenclature
    BUILDING CHEMISTRY – LABORATORY SESSIONS APPENDIX A: CHEMICAL NOMENCLATURE Chemical elements are substances which contain atoms that have the same atomic number (number of protons in the atomic nucleus). Each element is described by an international UIPAC name and corresponding symbol. The combination of two or more atoms results in the formation of compounds. Their chemical formulae are always composed of symbols of the elements which the compound contains and indices which indicate the number of corresponding atoms of a given element. E.g. H2SO4 (sulphuric acid) is a compound that contains 2 hydrogen atoms, 1 atom of sulphur and 4 oxygen atoms in its molecule. If an element or a group of elements bears an electric charge we call them ions. The charge of an ion is represented by a superscript just after the chemical formula. Positively charged ions + 2+ 2+ 3+ + – – 2– (Na , Ca , Fe , Fe , NH4 ) are called cations and negatively charged ions (Cl , CN , S , 2– SO3 ) are anions. The nomenclature of inorganic compounds is based on the oxidation states of elements. The oxidation state is an indicator of the degree of oxidation of an atom in a chemical compound. The formal oxidation state is the hypothetical charge that an atom would have if all bonds to atoms of different elements were 100% ionic. Oxidation states can be positive, negative, or zero. It should be remembered that the oxidation state of an atom does not represent the "real" charge on that atom: this is particularly true for high oxidation states, where the ionisation energy required to produce a multiple positive ion is far greater than the energies available in chemical reactions.
    [Show full text]
  • Standards and Conventions for Tdb Publications
    AGENCE DE L’OCDEPOUR L’ÉNERGIENUCLÉAIRE OECD NUCLEAR ENERGY AGENCY TDB-5 STANDARDS AND CONVENTIONS FOR TDB PUBLICATIONS Hans Wanner Erik Östhols May 2000 (Updated in May 2015) Le Seine-St. Germain 12, Bd. des Îles F-92130 Issy-les-Moulineaux FRANCE CONTENTS 1 Contents 1 Symbols, terminology and nomenclature 3 1.1 Abbreviations . ........................ 3 1.2 Symbols and terminology . .................... 3 1.3 Chemical formulae and nomenclature . ............. 6 1.4 Phase designators . ........................ 10 1.5 Processes . ........................ 12 1.6 Thermodynamic data ........................ 12 1.7 Equilibrium constants ........................ 14 1.8pH.................................. 22 1.9 Presenting numeric values of chemical quantities . ...... 24 1.10 Order of formulae . ........................ 25 1.11 Referenced publications . .................... 27 1.11.1 Titles . ........................ 27 1.11.2 Publication Information . ............. 27 2 Units and conversion factors 28 3 Standard and reference conditions 31 3.1 Standard state . ........................ 31 3.2 Standard state pressure . .................... 32 3.3 Reference temperature . .................... 35 4 Fundamental physical constants 35 References 37 Version of May 2015 LIST OF TABLES 2 List of Tables 1 Symbols and terminology . .................... 3 2 Abbreviations for experimental methods . ............. 7 3 List of organic compounds . .................... 8 4 Abbreviations for chemical processes . ............. 12 5 Unit conversion factors . ...................
    [Show full text]
  • ACD/Chemsketch Tutorial (CHEMSK T.PDF) and Reference Manual (CHEMSK R.PDF) Under Help > Documents
    Quick Start Guide ACD/ChemSketch Quick Start Guide Arvin Moser Version 2012 Advanced Chemistry Development, Inc. Toronto, ON, Canada www.acdlabs.com/chemsketch/ Introduction 1 The following document provides a basic guideline to the operation of ACD/ChemSketch , and is designed as a practical introduction for new users to become confident in utilizing the application to document chemical information. Modes of the Application There are two modes to ChemSketch, namely Structure and Draw . Structure mode enables you to draw chemical molecules, while in Draw mode you can create and edit graphical objects. Switching between the modes will cause the toolbars on the left, top, and right of the drawing space to change accordingly. Multiple page documents can be viewed using the Page scroll located at the bottom of the screen. Templates There are four templates available in ChemSketch located under the Templates menu, Template Window, Table of Radicals, Periodic Table and Dictionary. Note Table of Radicals, Periodic Table and Dictionary are only seen in Structure mode. The element list can be customized by clicking Periodic Table . The Table of Radicals contains the most common predefined radicals for chemical drawing, including carbon rings, carbon-based side chains, functional groups, protecting groups, and amino acids. By clicking on an entry in the table, the radical is selected and appears as a button on the right toolbar for future use. The Template window contains structures of complex molecules or illustrations, which would be otherwise difficult or time-consuming to draw by hand. The simplest way to navigate through the existing templates is to use the drop down boxes to select a template and then view the relevant pages relating to that template, i.e., in the example below there are 11 pages of structures for the alkaloid template Quick Start Guide Upon clicking on an atom of a structure in the template window, you are transferred to the ChemSketch window where the structure can be positioned and edited.
    [Show full text]