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MALTA Courses B.Sc. (Honours) The B.Sc. (Honours) degree of the Faculty of Science is a 4 year full-time course in two science subjects. There are a number of subject combinations that a student can chose to take. Chemistry has been combined with Biology, Physics, Mathematics and Computer Science. The most popular combination in this respect has been Chemistry and Biology. The Chemistry course is designed to provide students with an understanding of the facts and concepts on which modern chemistry is based, and to train them in experimental and problem-solving techniques and in the logical application of scientific methods, as well as giving them an introduction to recent research and developments in particular areas of Chemistry. The study units offered by the Department of Chemistry for the B.Sc. (Hons) programme are listed and documented as PDFs in the Chemistry Study Units Section of the Faculty of Science website. The entry requirements for the B.Sc. (Hons) course are normally the general entry requirements of the university for a first degree course (Matsec certificate grade C) and there are special course requirements for those applying to do Chemistry as one of their main subjects. These are A-Level grade C in Chemistry and a C in Intermediate Physics. For further details see the regulations on the Faculty of Science website or contact our department. DEPARTMENT OF CHEMISTRY Programme of Study in Chemistry for the BSc(Hons)degree (Bye-Laws of 2003) ACADEMIC YEAR 2005-2006 The following programme of study is offered within the framework of the B.Sc (Hons) degree regulated by the Bye-Laws of 2003 and applies only to students registering for the first year of the degree on or after October 2003. Notice that the programme requires students to take a few study units in areas other than chemistry: these are required to support the programme in the main area of study. Study units in chemistry are generally assessed by an assignment or spot test(s) and an end-of-unit examination paper. Unless otherwise indicated the assignment or spot test(s) carry a total of 15% of the marks while the end-of-study unit examination paper is assigned 85% of the mark. The practical study units are compulsory and cannot be obtained by compensated pass. Failure to attend practical sessions may lead to failure in the study unit and consequent dismissal from the degree course. Year 1 Type of unit Compulsory Code Title of unit CHE1700 Compulsory CHE 1330 Compulsory CHE1340 Compulsory CHE1360 Compulsory CHE1200 Compulsory CHE1240 Chemistry Practical I Principles of physical chemistry Principles of inorganic chemistry Principles of organic chemistry Mathematics for chemists Introduction to analytical chemistry and radiochemistry Credit value 4 Semester Lecturer/s Remarks 1 and 2 JNG & AJV 4 1 and 2 ES 4 1 NZA 6 1 and 2 RMB Noncompensatable Noncompensatable Noncompensatable Noncompensatable 4 1 and 2 JNG 4 1 GP & ES Year 2 Type of unit Compulsory Code Title of unit CHE2700 Compulsory CHE 2370 Compulsory CHE2080 Compulsory CHE2220 Compulsory CHE2380 Compulsory CHE2060 Compulsory CHE1210 Compulsory CHE1220 Chemistry Practical II Chemical thermodynamics and kinetics Introductory environmental chemistry and metrology in chemistry Chemical spectroscopy Chemistry of coordination compounds Principles and perspectives of science Data treatment and probability for chemists Elementary statistical theory for chemists Credit value 6 Semester Lecturer/s Remarks 1 and 2 Staff Noncompensatable 4 2 JNG 4 1 GP & AJV 6 1 and 2 RMB & GP 4 2 NZA 2 2 FV 2 1 Common with SOR 0210 2 2 Common with SOR 0220 Credit value 6 Semester Lecturer/s Remarks 1 and 2 Staff Noncompensatable Year 3 Type of unit Compulsory Code Title of unit CHE3700 Chemistry Practical III Compulsory CHE 3160 6 1 and 2 RMB & AJV Compulsory CHE3130 Aromatic and heteroaromatic chemistry and organic photochemistry Physical chemistry of liquids and solutions 5 2 ES Compulsory CHE3240 Separation techniques and analytical chemistry 4 1 GP Compulsory CHE3260 Chemistry of main group elements and heterogeneous catalysis 4 2 NZA Compulsory CHE3100 Statistical mechanics and molecular modelling 5 1 JNG Credit value 20 Semester Lecturer/s Remarks 1 and 2 Staff Noncompensatable Year 4 Type of unit Elective Code Title of unit CHE3900 Chemistry Project Compulsory CHE 3410 Polymers, colloids and interfaces 4 1 ES Compulsory CHE3420 Environmental chemistry and natural products 6 1 and 2 AJV Compulsory CHE3460 Organometallics, structural determination of inorganic materials 6 1 and 2 GP & NZA and analytical techniques Elective Elective Elective CHE3500 CHE3600 CHE3230 Chemistry seminar (I) Chemistry seminar (II) Statistical analysis and practice using SPSS 8 6 2 2 2 Staff Staff Common with SOR 0230 Note 1: Key to names of lecturers: RMB = Dr RM Borg; JNG = Dr J.N. Grima; GP = Dr G. Peplow; ES = Dr E. Sinagra; AJV = Prof. AJ Vella; FV = Prof. F Ventura; NZA = Prof. N. Zarb Adami. Note 2: In the first year, students choose 8 optional credits from amongst those designated as such in any programme of study within the university. (i) Students taking biology with chemistry may consider taking optional study units from the following list: LIN1163 Academic reading and writing in English (2 credits); semester 2 CIS 1004 Computing for chemists and pharmacists (4 credits); semester 2 (ii) Students taking physics with chemistry may consider taking optional study units from the following list: LIN 1163 Academic reading and writing in English (2 credits); semester 2 CIS 1004 Computing for chemists and pharmacists (4 credits); semester 2 CIS 1003 Programming for scientists (2 credits); semester 1 CIS 1031 Introduction to programming (4 credits); semester 1 BIO 1060 Introductory environmental science (2 credits); semester 2 (iii) Students taking subjects other than biology or physics with chemistry are advised to consult with the Head of Chemistry if any help is required with the choice of optional credits. Note 3: The fourth year study unit CHE 3900 is intended for students taking 36 credits in chemistry as a first subject while CHE 3500 or alternatively, the 8-credit combination CHE 3600 and CHE3230, is intended for those taking 24 credits in chemistry as a second subject. COURSE DESCRIPTIONS OF CHEMISTRY STUDY UNITS (Note: Only course descriptions for first, second and third year study units are included in this catalogue.) First Year Study Units CHE 1700 – Chemistry Practical I Tutor: Credits: Semester: Dr J N Grima and Prof AJ Vella 4 1 and 2 A course of 20 three-hour practical sessions intended to supplement the theoretical material introduced in the first year of the degree programme. Practical reports are required to be handed in on time and in the prescribed format. This study unit is compulsory and cannot be obtained by compensated pass. Failure to attend for a sufficient number of sessions for whatever reason will preclude credit in this study unit. Method of Assessment: Course work This study unit cannot be obtained by compensated pass. CHE 1240 – Introduction to analytical chemistry and radiochemistry Credit: Tutor: Lectures: Tutorials: Year: Semester: 4 Dr G. Peplow and Dr E. Sinagra 28 4 1 1 Section 1: Introduction to analytical chemistry (Tutor: GP) 1. Fundamentals of chemical analysis: ionization and dissociation, equilibrium, stability constants, pH and buffers. 2. Titrimetry: acid-base titrations, primary standards, indicators, titration curves, complex formation titrations, stability of complexes, EDTA equilibria, the effect of pH on aqueous EDTA complexes, tha Ca-EDTA complex, conditional formation constants, EDTA titration curves, water hardness, indicators for complexometric titrations. 3. Gravimetry: quantitative precipitation, precipitating reagents. 4. Quality of analytical measurements: modern terms in analytical evaluation, errors in analytical chemistry data, precision and accuracy, standard deviation for a small set of results, significant figures. 5. Metrology in analytical chemistry: measurements, quantifying errors, regression analysis, rejection of results, linear least squares, use of spreadsheet for regression analysis, limits of detection. Section 2: Introduction to radiochemistry (Tutor: ES) 1. The Atom: The structure of the atom; nucleus and electrons. Nucleons; protons, neutrons, a particles. The Periodic Table. Weighing atoms; mass spectrometry; isotopes. Separation of isotopes; chemical techniques, physical techniques. 2. Nuclear Reactions: Particles involved in nuclear reactions; protons, neutrons, electrons, b particles, positrons, Properties of particles involved in nuclear reactions. Balancing nuclear reactions. 3. Nuclear Stability: General rules for nuclear stability; magic numbers, odd/even numbers of nucleons, belt of stability. Nuclear binding energy. Energy changes during nuclear reactions. 4. Nuclear Energy: Nuclear fission reactors. Nuclear fusion reactors. Nuclear weapons. 5. Radioactivity: Detection of radioactivity; gas chambers, Geiger counters, other counters. Kinetics of radioactive decay. Dating of geological and archaeological samples. 6. Analytical Applications of Isotopes: Tracers; applications in medicine. Neutron activation analysis; neutron cross sections. Radiochemical analysis; determination of concentration of elements, determination of volumes. Method of Assessment: Spot assessment and examination Recommended Texts • Cox P.A., The Elements, Oxford University Press • Kellner R (ed.)Analytical Chemistry – Approved Text to the Federation European Chemical Society Curriculum, Publ: Wiley-VCH (1998) • Prichard E (Co-ordinating Author) Quality in the Analytical Chemistry Laboratory, Publ: John Wiley (1997) Supplementary Reading: • Taylor B.N., Kuyatt C.E., Guidelines for evaluating and expressing the uncertainty of NIST measurement results, http://www.physics.nist.gov.Pubs/guidelines/contents.html United States Department of Commerce Technology Administration. National Institute of Standards and Technology. Technical Note 1297(1994) • Christian Gary D., Analytical Chemistry, 5th Edn (1994) • Skoog Douglas A. & West Donald M., Analytical Chemistry, 6th Edn CHE 1360 – Principles of Organic Chemistry Tutor: Credit: Lectures: Tutorials: Year: Semester: Dr R.M. Borg 6 42 6 1 1 and 2 Section A: 1. Electronic Theory of Organic Chemistry: Atomic Theory, hybridisation, bonding, conjugation, delocalisation and resonance, homolysis and heterolysis, electron availability in organic molecules, electron density, inductive and mesomeric effects, hyperconjugation, electronic and classical steric effects. 2. Organic Acids and Bases: Factors affecting acidity and basicity including structural and electronic considerations. Effects of delocalisation and electronegativity on the basic nature of molecules containing lone pairs of electrons. 3. Stereochemistry: Conventions for drawing 3-D structures, dotted-linewedge, sawhorse, and Newman conventions, rotamers and potential-energy diagrams, staggered, eclipsed and gauche forms, ring systems, chair and boat forms of cyclohexane, axial and equatorial substituents, bond angle strain, transannular interactions, other ring systems, cyclopentane, cyclobutane and cyclopropane. 4. Stereoisomerism: Chiral molecules, asymmetric carbon atoms, enantiomers, chirality in nature, examing a molecule for chirality, optical activity and its detection using planepolarised light, specific rotation, dextro-and levorotatory molecules, racemates, enantiomeric purity, absolute configuration and the R/S (CIP) sequence rules for nomenclature, Fisher projections and their use and manipulation, diastereomers, tartaric acid, meso compounds, resolution of enantiomers - chemical and physical methods. 5. Stereochemical aspects of organic reactions: Retention, inversion, racemisation, enantiotopic and diastereotopic atoms and faces, asymmetric synthesis. 6. Optical activity in molecules prossessing no chiral centres: Allenes, biphenyls and related structures. Section B: 1. Nucleophilic Substitution Reaction: SN1 and SN2 reactions: kinetic evidence; stereochemical implications of mechanism: Walden inversion; SNi and retention of configuration. 2. Elimination Reactions: E1, E2 and E1cB reactions; factors favouring one type of mechanism over the other, stereochemistry of E2 reactions: SYN- and ANTI-elimination; elimination vs substitution. 3. Electrophilic and Nucleophilic Addition to C=C Bond: E/Z convention for double bond compounds; Anti addition and halonium intermediates, Markownikov’s Rule and the peroxide effect, hydroboration; addition to conjugated dienes: Diels Alder reaction (pericyclic mechanism). Nucleophilic addition: Michael reaction; 1,4addition to - unsaturated carbonyl groups. 4. Nucleophilic Addition to C=O Bonds: Electronic and steric effects and acid/base catalysis of carbonyl addition reactions. Hemi-acetal, acetal and ketal formation and other additions including those involving metallohydrides and alkoxides; Cannizzaro reaction, pinacol formation and rearrangement; condensation reactions of aldehydes and carboxylic derivatives; addition of carbanions, including aldol type reactions: Claisen-Schmidt, Perkin etc., benzoin condensation. 5. Free Radical Mechanisms: Factors affecting the stability of free radicals. Formation of free radicals. Reactions: initiation, propagation and termination modes of chain reactions. Important free radical reactions, including allylic bromination by NBS. Method of Assessment: Spot assessments and examination. This study unit cannot be obtained by compensated pass. Recommended Texts: • Vollhardt P.K., Organic Chemistry, [3rd ed, 1998] W.H. Freeman & Co. • Sykes P., A Guidebook to Mechanisms in Organic Chemistry, [6 ed, 1986] Longman Publishing Group • Edenborough M., Writing Organic Reaction Mechanisms. A practical guide, Taylor and Francis, 1994. CHE 1200 – Mathematics for chemists Lecturer: Credits: Prerequisite: Lectures: Tutorials: Year: Semester: Dr Joseph N. Grima 4 SEC Level Mathematics 28 4 1 1 and 2 Web-site: http://staff.um.edu.mt/jgri1/teaching/che1332 1. Elementary algebra: Evaluation of expressions: brackets, factorising, solving quadratic equations, solving simultaneous equations, partial fractions, inequalities, sigma and pi notation; functions: trigonometric, exponential, logarithmic, inverse functions, essential co-ordinate geometry, complex numbers; Series. 2. Calculus (Theory): Differentiation: Differentiation of basic functions, product rule, quotient rule, minima and maxima, function of a function, chain rule, curve sketching and essential coordinate geometry, complex numbers, Maclaurin and Taylor Series. Integration: Integration of basic functions. Integration by substitution, integration by parts, finite integration, numerical integration. Functions of several variables and partial differentiation. Differential equations: First and second order differential equation, boundary conditions. 3. Calculus (Applications): Application of differentiation to locate and identify turning points. The role of calculus in thermodynamics. The use of integration to calculate p-V work (i.e. to find the area under p-V graphs). Integration as a means to obtain a ‘measurable’ change in a quantity, Δx, from infinitesimally small changes, dx. Partial differentiation and state functions. The use of partial derivatives to differentiate expressions of the sort G = H – TS, and then use these to find how, for example, G varies with T at constant p. The role of differential equations in: Chemical kinetics; Quantum mechanics. 4. Vectors, Matrices and determinants: Notation, vectors, elementary matrix operations and properties, determinants, the matrix inverse, eigenvalues and eigenvectors. 5. Probability and statistics: Permutations and combinations, Introduction to statistics, Regression analysis, Applications. 6. Mathematics through computers: Plotting of curves, data analysis, etc. Method of Assessment: Course work and examination Recommended Texts: • Gormally J., Essential Mathematics for Chemists, Pearson Education Ltd., 2000, ISBN: 0130-86345-9. Supplementary Reading: • Mathematics in Chemistry Degree Courses, RSC, Sept. 1996. • Atkins P.W., Physical Chemistry, 6th ed., OUP, 1997, ISBN: 0-19-855963-1. CHE 1340 – Principles of Inorganic Chemistry Tutor: Credits: Lectures: Tutorial: Year: Semester: Professor N. Zarb Adami 4 28 4 1 1 1. Introduction to modern inorganic chemistry Planck’s constant; Wave functions; Schroedinger’s equation; Uncertainty principle; Quantum numbers; Atomic orbitals; Pauli’s exclusion principle; Hund’s rules; Atomic orbitals; Shielding effects; Ionic radii; Ionization energies; Electronegativity; Hardness/softness; Perturbations. 2. Molecular structures Octet rule; Lewis structures; Valency shell electron pair repulsion theory (VSEPR). 3. Molecular orbital theory Molecular orbitals of Homonuclear and hetronuclear diatomic molecules. 4. Symmetry Symmetry elements and operations; Point groups. 5. Group Theory Matrix algebra; Definition of a symmetry point group; Matrix equivalents of symmetry operations; Group representation; Irreversible representations; Character tables; Linear combination of atomic orbitals for water, methane and ethylene. 6. Molecular Vibrations Degrees of freedom; Vibrations; Reducible representations; Principles of infra red and Raman spectroscopies; Selection rules. 7. Solid State Structures of solids; Packing; Lattices and lattice points; Coulombic attractions; Madelung’s constant; Born Mayer and Kapustinski’s equations; Born Haber cycles; Enthalpy, entropy and Gibb’s equation; Rationalization of structures; Structure of salt, Wurzite, Rutile, perovskite, nickel arsenide; Effects of enthalpy on solubility and dissociation. 8. Acid and Base reactions Bronsted-Lowry acids and bases; Solvent levelling effects; Lewis acids and bases; Hard and soft acids and bases; Lewis acids and bases; Oxo acids; Pauling’s rules. Method of Assessment: Coursework and examination. This study unit cannot be obtained by compensated pass. Recommended Text: • Shriver, Atkins & Langford, Inorganic Chemistry, (1993, 2 ed.) Oxford University Press. Supplementary Reading: • Cotton F.A. & Wilkinson G., Advanced Inorganic Chemistry, (5 ed.) Interscience. • Butler & Harrod, Inorganic Chemistry, Principles and Applications, (1989) Benjamin/Cummings. CHE 1330 – Principles of Physical Chemistry Tutor: Credits: Lectures: Tutorials: Year: Semester: Dr E. Sinagra 4 28 4 1 1 and 2 1. Atoms and ions: Atoms, atomic structure, electrons in atoms and quantum mechanics, the hydrogen atom, quantum numbers, hydrogen-like atoms, many electron atoms, shells sub-shells and orbitals, ionisation energies, electron affinities, the periodic table, atomic ions. 2. The states of matter: The gaseous state, the gas laws, real and ideal gases, the liquid state, the solid state, solids of metals, ionic solids, covalent solids. 3. Molecules and bonding: Bonds between atoms, the covalent bond, VSEPR theory, molecular orbital theory, first row homonuclear diatomic molecules, bonding and antibonding orbitals, sigma and pi bonds, second row homonuclear diatomics, heteronuclear orbitals, hybrid orbitals, molecular structure and the electromagnetic spectrum. 4. Chemical Energetics: Enthalpy and chemical reactions, Hess’ Law, standard enthalpy changes of formation: ΔHf for allotropes (a look at phase diagrams for a pure substance), bond enthalpies, ΔHf and reactivity, entropy changes, enthalpy changes vs. entropy changes and the free energy change, dissolution of enthalpies and lattice energies. 5. Chemical Kinetics: Reaction pathways, intermediates and transition states, quantifying the rate of a chemical reaction, determination of rate laws, mechanisms of chemical reactions, reactions in solution, gas phase reactions, Lindemann mechanism, the temperature dependence of reaction rates, collision theory, the Arrhenius equation, catalysis. 6. Chemical equilibria: The equilibrium state, predicting the equilibrium state, the equilibrium composition, factors influencing the magnitude of equilibrium constants, Le Chatalier’s principle, equilibrium constants for gas-solid reactions. 7. Special equilibria: Acid-base equilibria, pH and pKa buffer solutions, pKw, sparingly soluble salts, the common ion effect, predicting precipitation, redox equilibria, use of electrochemical cells in the study of redox equilibria, use of electrochemistry in the study of ionic solution equilibria, the liquid-vapour equilibrium of a pure compound (another look at phase diagrams), the liquid vapour equilibrium of a binary solution, Raoult’s Law, vapour pressure lowering, determination of acid dissociation constants from vapour pressure lowering, vapour pressure of ionic solutions, ideal dilute solutions, Henry’s law. Method of Assessment: Spot assessments and examination. This study unit cannot be obtained by compensated pass. Recommended Texts: • Essential: Lawrence C.P., Rodger A. & Compton R.G., Foundations of Physical Chemistry, Oxford University Press (Used as course notes.) • Lawrence N., Wadhawan J. & Compton R. Foundations of Physical Chemistry: Worked Examples, Oxford University Press Further Reading: • Atkins P.W., The Elements of Physical Chemistry, Oxford University Press. [These books are essential for the study of Physical Chemistry throughout the rest of the B.Sc.(Hons.) course.] Second Year Study Units CHE 2080 – Introductory environmental chemistry and metrology in chemistry Tutors: Credit: Lectures: Tutorials: Year: Semester: Dr G Peplow and Professor Alfred J. Vella 4 28 4 2 1 This unit considers the environment from a chemical perspective and it also requires the student to study basic principles of chemical metrology: these two themes are intimately connected because the basis of environmental chemistry is good practice in chemical measurement. (a) Introduction to environmental chemistry (Tutor: AJV): 1. Review of basic chemical concepts. 2. Distribution of elements on earth.; 3. Earth materials including minerals and rocks. 4. Geochemical cycles of oxygen, hydrogen, sulfur, carbon and silicon. 5. Chemical pollution and geochemical cycles of minor elements exemplified by that of lead. (b) Metrology in chemistry (Tutor GP) 1. General introduction to metrology in chemistry: the SI units in chemical metrology and ISO guides. 2. Validation of methods and instrumentation: method and instrument validation. 3. Traceability: the precursor to measurement uncertainty. 4. Measurement uncertainty: measurement equation, cause and effect diagrams, combined uncertainties, control charts. 5. Applied statistics: performance tests, confidence limit and interval, tests of significance, comparing two sets of data, comparing a set of data with a true value, comparing several sets of data. 6. Reference materials: calibration, use of reference materials. 7. Inter-laboratory comparisons. Method of Assessment: Spot assessment, coursework and examination. Recommended Texts: O’Neill P., Introduction to Environmental Chemistry, George, Allen and Unwin, 3rd edition. Manahan S., Environmental Chemistry, 7th Edition, 2000, Lewis Robert Kellner (Ed) Analytical chemistry – $$$$approved text of the Federation of European Chemical Society CHE 2060 – Principles and Perspectives of Science Tutor: Credit: Lectures: Tutorials: Year: Semester: Professor F. Ventura 2 14 2 2 2 Learning Objectives The unit introduces students to various views about the nature of science and the scientific process. The ideas of Popper, Kuhn and Lakatos about the growth of scientific knowledge are presented and illustrated with historical perspectives from various fields of science. Content 1. The dimensions of science: science as a body of knowledge, a process, a set of values, a problem-solving activity. 2. The growth of scientific knowledge including the role of induction, deduction and falsification in the development and demise of scientific theories. 3. The social construction of knowledge in science: scientific communities, paradigms, normal science, revolutionary science, research programmes. 4. Historical perspectives: the scientific revolution of the 16th-17th centuries; atomic theory and the revolution in chemistry; the biological explanation of the generation of living things and their variety. Method of Assessment: Either an essay of 1500-2000 words or a written examination paper as advised at the start of study unit. Recommended Reading: • Chalmers A.F. (1982) What is this thing called science? (2nd edition), Milton Keynes, Open University Press. Selected Bibliography: • Boyd R., Gasper P. & Trout J.D. (eds.) (1991) The philosophy of Science, Cambridge, Mass.: The M.I.T. Press. • Kuhn T.S. (1969) The Structure of Scientific Revolutions, (2nd Ed.), International Encyclopedia of Unified Sciences, Vol. II, no.2. Lakatos, I. & Musgrave, A. (eds.) (1970) Criticism and the growth of knowledge, Cambridge: C.U.P. • Popper K.R. (1981) Science: conjectures and refutations (4th ed.), London: Routledge and Kegan Paul. CHE 2220 – Chemical spectroscopy Tutors: Dr Robert M. Borg and Dr G. Peplow Credit: 6 Prerequisites: CHE 1200 Lectures: 42 Tutorials: 6 Year: 2 Semester: 1&2 (a) Analytical spectroscopy (Tutor: GP) 1. Overview of spectroscopic theory and techniques. Absorption and emission of electromagnetic radiation; components of spectroscopic instrumentation. 2. Ultra-violet and visible spectroscopy. Electronic transitions absorption spectra; UV/vis spectrophotometers, sample handling, applications. 3. Atomic Absorption and Emission. Atomic excitation absorption vs emission, AA spectrophotometers, AE spectrophotometers. 4. Infra-red spectroscopy. vibration transitions absorption spectra, IR spectrophotometers, sample handling applications. (b) Organic spectroscopy (Tutor: RMB) 1. Introduction: Methods used to characterise organic/inorganic compounds. Brief overview of IR, UV, & NMR spectroscopy, Mass spectrometry, X-ray crystallography, and elemental analysis. 2. Infrared Spectroscopy: Theory: Region of interest in the electromagnetic spectrum; units; definition of stretching and bending modes of vibration; IR active/IR inactive (Raman) modes; vibrational degrees of freedom of a linear & non-linear molecule; CO2, H2O, CH2; definition of degenerate, combination, and overtone bands; simple application of Hooke’s law to predict IR frequencies; isotope effects. Instrumentation: Block diagram of a conventional (scanning) IR spectrometer, including a brief description of components and their functions; modern FTIR - brief overview including advantages; sample handling and preparation, including demonstration of cells used - gasses, liquids and solids. Interpretation of spectra: Areas of primary interest - functional group and fingerprint regions; IR spectra of different classes of compounds with examples - Alkanes, alkenes, alkynes, aromatic hydrocarbons, alcohols, phenols, ethers, ketones, aldehydes, conjugated carbonyls, carboxylic acids - H-bonding effects, carboxylate, esters, anhydrides, amides, amines, nitriles, nitro group, and halides. 3. Ultraviolet Absorption Spectroscopy: Theory: Origin of UV absorption; electronic transitions; molecular orbitals; —>*, n>*, n—>*, —>*; relationship between energy and frequency; quantum nature of absorption; appearance of UV bands; BeerLambert law and quantitative UV spectroscopy; terminology - R, K, B, & E bands; definition of chromophore, auxochrome, batho- hypso-, hyper-, and hypochromic shifts; characteristics of n>* and —>* bands, including solvent effects. Instrumentation: Block diagram, describing components and their functions; sample handling and cell requirements; typical procedure for the measurement of UV spectra of unknown compounds; useful solvents. Characteristic UV spectra of organic compounds: Saturated hydrocarbons; ethylenic chromophores - alkenes, conjugated dienes, homo- and heteroannular dienes, Fieser rules for prediction of max, carbonyl chromophores, substituent effects, B-diketones, -unsaturated carbonyls, Woodward rules, aromatic compounds, benzene, substituted benzenes, auxochromic effects, phenols and anilines, isosbestic point, conjugated aromatics, and polynuclear aromatic hydrocarbons. 4. Mass Spectrometry: Instrumentation and use: Block diagram of components and their functions; low and high resolution mass spectrometers; data presentation; molecular ions; base peaks; isotope peaks; determination of molecular formulae; the nitrogen rule; rules for predicting major fragmentation modes. Characteristic mass spectra: Saturated hydrocarbons; alkenes; aromatics; alcohols; ethers; ketones; aldehydes; the McLafferty rearrangement; carboxylic acids, esters, amines, amides, and halogen compounds. 5. Theory of Nuclear Magnetic Resonance (NMR) phenomena. Spin quantum numbers. Conditions for resonance, and relation to field strengths. Equilibrium and relaxation processes. Instrumentation. Field-and frequency sweep spectra. Sample requirements. Chemical shifts, definition and theory. High resolution NMR. Presentation of data and terminology. Shielding. Ring currents. Resonance of aromatic, alkene, and alkyne protons. Theory and magnitude of spin-spin coupling. Geminal and vicinal protons. Splitting patterns. Pascal’s triangle and the N+1 rule. Non first-order spectra. Coupling to non-equivalent neigbours. Protons on hetero-atoms. Deuterium exchange. Cis/trans and long-range coupling. Typical spectra of substituted aromatics. Spin-spin decoupling techniques. 13C NMR. Problems and advantages. Brief FT NMR theory and instrumentation. 13C chemical shifts and coupling constants. Broad band and off-resonance decoupling. Integration in 13C spectra. Examples in interpretation of 1H and 13C spectra. Method of assessment: Coursework and examination. Recommended Texts: For section (a): Any one from the following: • Christian Gary D., Analytical Chemistry, 5th Edition (1994) • Skoog Douglas A. & West Donald M., Analytical Chemistry, • Silverstein R.M., Bassler G.C. & Morrill T.C., Spectrometric identification of organic compounds Supplementary Reading • Kellner Robert, Analytical Chemistry - Approved Text to the Federation of European Chemical Society Curriculum, Ed. Publ: Wiley-VCH (1998) • Willard H.H., Merritt L.L., Dean J.A. & Settle F.A., Instrumental methods of analysis For section (b): • Silverstein R.M., Webster F.X., Spectrometric Identification of organic compounds, 6th Edition (Wiley, 1997) • Vollhardt K.P.C. & Schore N.E., Organic Chemistry, 3rd edition (Freeman, 1998) CHE 2370 – Chemical Thermodynamics and Kinetics Tutor: Credits: Prerequisites: Lectures: Tutorials/Labs: Year: Semester: Dr Joseph N. Grima 4 CHE 1330 and CHE1200 28 4 2 2 Web-site: http://staff.um.edu.mt/jgri1/teaching/che2372 1. Internal energy: open, closed and isolated systems; heat and work - the sign conventions; internal energy and internal energy changes, U and U; state functions; the first law of thermodynamics 2. Enthalpy: definition of enthalpy and enthalpy changes, H and H; thermochemical equations, standard conditions and conventions of standard conditions; relationship between U and H; Hess’s law; H for various processes; heats of formation; combustion; bond dissociation; phase change; solution; calculation of H(reaction) from enthalpy changes of formation, bond energies, Hess cycles; variation of H with temperature; heat capacities: constant volume heat capacity, Cv , and constant pressure heat capacity, Cp; Kirchoff’s equation; applications; measurement of H. 3. Entropy: The second law of thermodynamics, Clausius inequality; quantitative measures of S: entropy changes during the phase change, Trouton’s rule, changes in entropy during isothermal expansions of an ideal gas, changes in entropy during the heating of an ideal gas; variation of S with temperature; combining the first and second laws of thermodynamics - the fundamental equations of thermodynamics the third law of thermodynamics - absolute entropies; entropy and chemical processes; S in chemical reactions; the use of S of the universe to predict chemical reactivity. 4. Free energy functions: prediction of chemical reactivity by concentrating on the system - the free energy functions; Helmholtz free energy; Gibbs free energy; properties of the Gibbs free energy, pressure dependence of the Gibbs free energy, temperature dependence of the Gibbs free energy (The GibbsHelmholtz equation.) 5. Chemical potential, simple mixtures, chemical reactions and equilibria: definition of chemical potential, chemical potential for a pure substances, pure ideal gases, pure liquids, pure real gases; chemical potential for mixtures of ideal gases - partial molar Gibbs free energy, the fundamental equation of chemical thermodynamics; mixtures, Gibbs-Duhem equation; gaseous mixtures, the chemical potential of gaseous solutions, Gibbs energy, entropy and enthalpy of mixing, liquid mixtures, chemical potential of ideal liquid solutions, ideal-dilute liquid solutions, real liquid solutions – activities, Gibbs energy, entropy and enthalpy of mixing for liquids, colligative properties, bhemical reactions and equilibria, reaction Gibbs energy and equilibria, response of equilibria to external disturbances: Le Chatelier’s principle, response of equilibria to pressure, response of equilibria to temperature (van’t Hoff equation), applications to selected systems: metal ore reduction (Ellingham diagrams), acids/bases. 6. Chemical Kinetics – Introduction, experimental techniques, temperature dependence of reaction rates (Arrhenius equation). 7. Empirical Reaction Kinetics: identification of the rate law and the calculation of k from experiments; the determination of the rate law from: the isolation method; method of initial rates; the integration method; fractional lifetime method, comparison of these methods. Reactions approaching equilibrium Relaxation techniques 8. Elementary reaction kinetics: definition of elementary reactions, molecularity of a reaction, molecularity vs. order, rate laws of elementary reactions , consecutive elementary reactions, variations of concentrations with time, the rate-determining step, the steady state approximation, pre-equilibria. 9. A theoretical approach to chemical kinetics: collision theory, reaction profile in the collision theory, derivation of the rate law through the collision theory, activated complex theory, the reaction profile in the ACT, derivation of the rate law through the ACT (the thermodynamic derivation), the activated complex theory and reactions between ions. 10. Chemical kinetics for various processes: enzyme reactions - The Michaelis-Menten mechanism (an example of consecutive elementary reactions); Lindemann-Hinshelwood Mechanism - First-order gas phase kinetics Unimolecular Reactions, relationship between the overall rate constant of a composite reaction (Exemplified through the Lindemann-Hinshelwood mechanism), Chain Reactions: the rate laws of chain reactions, example of a chain reaction having a simple rate law - The Rice-Herzfeld mechanism for the pyrolysis of ethanal in the absence of air, example of a chain reaction having a complicated rate law - The formation of HBr from hydrogen and bromine, special case: explosions, catalysis and oscillation: catalysis, autocatalysis , oscillating reactions. Method of Assessment: Course work / spot-test and examination Recommended Texts: • Atkins P.W., Physical Chemistry, 6th Ed., by Oxford University Press. • Thermodynamics of Chemical Processes, Oxford University Press. ISBN: 0-19-855963-1 • Physical Chemistry, 3rd Ed., by J.W. Noggle, Harper Collins. ISBN: 0-673-52341-1. Supplementary Reading: • Atkins P.W., The Elements of Physical Chemistry, 2nd Ed., Oxford University Press. • Smith E.B., Basic Chemical Thermodynamics, 3rd Ed., by Oxford University Press. ISBN: 0-19-855564-4 • Atkins P.W., Trapp C.A., Cady M.P. and Giunta C., Student’s Solution Manual for Physical Chemistry, 6th Ed., Oxford University Press. ISBN: 0-19-850319-9 CHE 2380 – Chemistry of Coordination Compounds Tutor: Professor N. Zarb Adami Credits: 4 Prerequisites: CHE 1340 Lectures: 28 Tutorial: 4 Year: 2 Semester: 2 This unit deals mostly with the principles underlying the physical and chemical properties of transition metal compounds, as well as the descriptive chemistry of the first row transition metals and the lanthanides. 1. Principles of coordination chemistry: Nature of ligands; Nomenclature; Coordination numbers; Isomerism. 2. Crystal field theory: Ligand field splitting; Electronic spectra; Magnetic properties; Spin orbit coupling; High Spin and low spin complexes; Jahn Teller effects; Spectrochemical series. 3. Molecular Orbital Theory: Linear combination of ligand orbitals; Symmetry description of Metal orbitals; Molecular orbital diagrams of metal complexes; Comparision of crystal field and molecular orbital approaches; Effect of π bonding. 4. Spectral properties: Free ion terms; Electronic configurations; Ligand field splitting; Correlation diagrams; Tanabe and Sugano diagrams; Selection rules and spectral intensities. 5. Reaction mechanisms in inorganic chemistry: Reactions of complexes; Classification of mechanism; Ligand substitution in square planar and octahedral complexes; Trans – effect. 6. Descriptive chemistry of first row transition metal series: Occurrence, extraction and metallurgy of the elements; Valence states; Aquo chemistry; Complex formation with ligands containing oxygen, nitrogen, sulphur and halogen atoms. 7. Brief descriptive chemistry of the 2nd and 3rd Row transition metal series. 8. Descriptive chemistry of the lanthanides: Occurrence, separation, extraction and metallurgy of the elements; Valence states within the series; Complex formation with ligands containing oxygen and halogen atoms; Comparative chemistry with alkaline earth and transition metal compounds. 9. Introduction to inorganic biochemistry: Ion pumps and transport proteins; Enzymes; Redox catalysis. Method of Assessment: Coursework and examination Recommended Texts: • Shriver, Atkins & Langford, (1995) Inorganic Chemistry, (3rd ed.) Oxford University Press • Cotton & Wilkinson, Advanced Inorganic Chemistry, (5th ed.) Wiley Interscience Supplementary Reading: • Butler & Harrod, (1989) Inorganic Chemistry, Principles and Applications, Benjamin/Cummings. CHE 2700– Chemistry Practical II Tutor: Credits: Year: Semester: Staff 6 2 1 and 2 A course of 20 six-hour practical sessions. The practical course is divided into four principal areas namely, physical, inorganic, organic and analytical chemistry. Students perform five practicals in each of the four principal areas, namely, physical, inorganic, organic and analytical chemistry. This study unit is compulsory and failure to attend for a sufficient number of sessions for whatever reason will preclude credit in this unit. Method of Assessment: Course work. This study unit cannot be obtained by compensated pass. Third year study units CHE 3700 – Chemistry Practical III Tutor: Credits: Staff 6 Semester: 1 and 2 A course of 20 six-hour practical sessions in the laboratory. The practical course is divided into four principal areas namely, physical, inorganic, organic and analytical chemistry. Students perform five practicals in each of the principal areas. This study unit is compulsory and failure to attend for a sufficient number of sessions for whatever reason will preclude credit in this unit. Method of Assessment: Coursework This study unit cannot be obtained by compensated pass. CHE 3160 Aromatic and heteroaromatic chemistry and organic photochemistry Tutors: Credit: Lectures: Tutorials: Prerequisite: Year: Semester: Prof AJ Vella and Dr R.M. Borg 6 42 6 CHE 1360 3 1 and 2 (a) Photochemistry of organic compounds (Tutor RMB) 1. The interaction of light with matter. Quantum theory for the absorption of electromagnetic radiation. Electronic transitions. (pi, pi*) and (n,pi*) states. Spin multiplicity of excited states. State (Jablonski) diagrams. 2. UV Absorption spectra: fine structure, solvent shifts, positions and intensity of bands. Selection rules. The Franck-Condon principle. 3. Emission spectra. Fluorescence and phosphorescence. Relationship to absorption spectra. Experimental measurement techniques: the spectrofluorimeter and spectrophosphorimeter. 4. Deactivation of excited states. Radiative and radiationless transitions. Internal conversion and inter-system crossing. Types and mechanisms of electronic energy transfer. 5. Kinetics of photochemical processes. Rate constants. Quantum yields and actinometry. Excited state lifetimes and their measurements. Flash photolysis. Quenching processes: the Stern-Volmer equation. Rates of energy transfer: the diffusion-controlled limit and the Debye equation. 6. Fundamental photochemical reaction types. Photo-reductions, -dimerisation, -additions, -oxidations, rearrangements, -dissociation, -elimination, and -isomerisations. Use of sensitisers. Norrish type I and II processes. Comparison of S1 and T1 biradicals. Photofragmentation reactions: the Barton reaction. (b) Aromatic and heteroaromatic chemistry (Tutor: AJV) 1. Chemistry of Aliphatic Nitrogen Compounds: Amines: methods of preparation including Gabriel and Ritter reactions and Hofmann degradation. Reactions of amines: basicity, Schiff bases; oxidation. Quaternary ammonium compounds: Hofmann exhaustive methylation. Ylids. Mannich reaction. Nitrosation of amines: Nnitrosamines and diazonium ions. Diazomethane, carbenes and cyclopropane synthesis. Amides, nitriles and isonitriles: preparative techniques and properties. 2. Chemistry of the Arenes: Mechanism of typical electrophilic substitutions: nitration, halogenation, FriedelCrafts reaction etc. Effect of substituents on reactivity and orientation in electrophilic substitutions: o/p ratios. Nucleophilic substitutions: SN2 (aromatic); arynes. Addition reactions and free radical substitutions. Oxidation of arenes. 3. Phenols: Preparative techniques. Naturally occurring phenols. Properties: acidity, ether and ester formation, Claisen rearrangement, Kolbe reaction Reimer-Tiemann, condensation polymerization and bakelite formation, oxidation, Quinones. 4. Sulfonic Acids: Preparation and reactions of sulfonic acids including desulfonation, formation of sulfonamides. Hinsberg method for separating amines. Saccharin. 5. Aryl Halides: Preparation. Properties: com;parison with vinyl halides; polyvalent iodine compounds. 6. Aromatic Nitro Compounds: rearrangement, pi-complexes. Methods of preparation; Reations: substitution, reduction benzidine 7. Aromatic Amines and Diazonium Salts: Methods of preparation of amines. Properties: basicity, acylation, ring substitution, reaction with nitrous acid, oxidation. Diazonium compounds: reactions including replacement, Gomberg, etc. Coupling reactions and azo dyes. 8. Polynuclear Aromatic Compounds: Isolated vs condensed systems. Naphthalene and derivatives. Haworth synthesis; Anthracene and phenanthrene. Carcinogenicity of PAHs. 9. Heteorocyclic Compounds: Pyrrole, furan and thiophene. Aromaticity; basic and acidic character, electrophilic substitution reactions. Addition reactions. Pyridine: electrophilic and nucleophilic substitution; basicity, reduction and oxidation. Derivatives: furfural, furoic acid, picolines, pyridinecarboxylic acids. Quinoline and isoquinoline. Synthetic approaches to selected heterocyclic compounds. Methods of Assessment: Coursework, spot tests and examination. Recommended Texts: • Gilbert A. & Baggot J., Essentials of Molecular Photochemistry, (1991) • Vollhardt P.K., Organic Chemistry. (3rd ed, 1998) W.H. Freeman & Co. • Sykes P.l., A Guidebook to Mechanisms in Organic Chemistry. (6th ed., 1986) Longman Publishing Group. CHE 3240 – Separation techniques and analytical chemistry Lecturer: Credits: Lectures: Tutorials: Year: Semester: Dr G. Peplow 4 28 4 3 1 Section A: Separation Techniques Principles and Introduction. Introduction to partition chromatography, principles of solute movement, capacity factor, selectivity factor, band resolution, theoretical plate, rate theory of chromatography, adsorption processes, band broadening, some common chromatographic techniques. Solvent extraction: partition coefficient, distribution ratio D, pH dependence of D, extraction efficiency, multiple extractions, solvent extraction equilibria, selective extraction of metal ions, some practical extraction techniques, solid phase extractions. Gas chromatography. Basic set-up, packed columns, capillary columns, column characteristics, support material, the liquid phase, temperature effects and programming, injection systems, universal detectors, modem detectors, column efficiency and conditions, qualitative and quantitative analysis, trouble shooting, Liquid chromatography. Classification of liquid chromatography (LC), bonded-phase partition LC, LC columns and support packings, the mobile phase, HPLC universal detectors, modern HPLC detectors, HPIC, column efficiency and conditions, qualitative and quantitative analysis, trouble shooting. Ion-exchange separations. Cation and anion exchange resins, resin characteristics, applications of ion-exchange chromatography, Section B: Analytical Chemistry Chromatographic/spectrophotometric hyphenated techniques. GC-MS: direct coupling interface, sample ionization: electron impact, chemical ionization, quadrupole and ion trap analysers, total ion chromatograms, selected ion monitoring, GC-FTIR: flow cell interface, cold trapping interface, data handling and processes, LC-MS: direct introduction, thermospray and particle beam introduction, atmospheric pressure ionization. LC-FTIR: flow cell interface, solvent elimination. Fourier Transform Spectroscopy Fourier transformation, Michaelson interferometer, FTIR. Performance tests Confidence limit and interval, tests of significance, comparing two sets of data, comparing a set of data with a true value, comparing several sets of data. Measurement uncertainty, traceability, validation Measurement equation, cause and effect diagram, combined uncertainties, control charts, calibration, use of reference materials, SI units in chemical metrology, method and instrument validation. Recommended Texts: • Analytical Chemistry - Approved Text to the Federation of European Chemical Society Curriculum, Ed. Robert Keilner Pubi: Wiley-VCH (1998) • Christian Gary D., Analytical Chemistry, 5th Edn., Wiley. (1994). • Quality in the Analytical Chemistry Laboratory. Co-ordinating Author: Elizabeth Prichard. Publ: John Wiley (1997) Supplementary Reading: • Skoog Douglas A. and West Donald M., Analytical Chemistry 6 th Edn Methods of Assessment: Coursework & examination CHE 3130 – Physical Chemistry of Liquids and Solutions Lecturer: Credits: Lectures: Tutorials: Year: Semester: Dr E. Sinagra 5 35 4 3 2 1. Liquids: A look at phase diagrams, order in liquids, classification of liquids, intermolecular forces, equations of state. 2. Thermodynamic properties of pure liquids: Thermodynamics of phase equilibria, chemical potential of gases, unary phase diagrams. 3. Liquid crystals: Order in liquid crystals, molecular structure and liquid crystals. 4. Mixtures of non-electrolytes: Thermodynamic properties of liquid mixtures, ideal mixtures, partial molar quantities, vapour pressure of liquid mixtures, colligative properties, thermodynamic measures of non-ideality, solubility and the supercritical state. 5. Phase diagrams for multicomponent systems: The phase rule, vapour-liquid equilibria in binary systems, liquid-solid equilibria in binary systems, ternary systems, partition coefficients. 6. Polar liquids: dielectric properties, water, structural properties of liquid water, non-aqueous polar liquids. 7. Solutions of electrolytes: hydration of ions, ionic transport, the ionic atmosphere, ionic association, ionic activities in solution. 8. Chemical equilibria in solution: Equilibrium electrochemistry, solubility of salts, acid and base strengths, equilibria in non-aqueous polar solvents. 9. Liquid interfaces: interfacial tension, adsorption at interfaces, surface active agents, adhesion and cohesion, wetting and contact angle, spreading, nucleation processes. 10. Colloidal systems: formation of colloidal dispersions, colloidal stability, aerosols, foams, emulsions. Method of Assessment: Spot Assessments and examination Recommended Texts: Essential: • Atkins P.W., Physical Chemistry, 6th ed. Oxford University Press or • Atkins P.W., The Elements of Physical Chemistry, 2nd ed. Oxford University Press Supplementary texts: • Murrell J.N. and Jenkins A.D., Properties of Liquids and Solutions, 2nd ed. by Wiley Interscience • Shaw D.J., Introduction to Colloid and Surface Chemistry, 4th ed. Butterworth and Heinemann (Worth considering for some of the topics.) CHE 3260 – Chemistry of the main group elements and heterogeneous catalysis. Lecturer: Credits: Prerequisite: Lectures: Tutorials: Year: Semester: Professor N. Zarb Adami 4 CHE 1340 28 4 3 2 This 4 credit study unit covers the chemistry of main group elements, as well as the principles and applications of heterogeneous catalysts. (a) Main Group Chemistry: The chemistry of the main group elements of the Periodic Table will be considered, including hydrogen and all the naturally-occurring elements, and their more important compounds, from Groups I through to Group VII and the noble gases. (b) Heterogeneous Catalysts: This part of the credit will cover: Surface properties of the solid state; Physical techniques for studying surface features; Activation Energy; Transition states; Kinetics and Collision rates; Physical structures of catalysts and industrial applications. Method of Assessment: Coursework and examination Recommended Reading: Shriver, Atkins and Langford, Inorganic Chemistry, Oxford university Press, Cotton, Wilkinson, Murillo and Bochmann Advanced Inorganic Chemistry, Wiley Interscience, 6th. Edition. CHE 3100 Statistical mechanics and molecular modelling Lecturer: Credits: Prerequisite: Lectures: Tutorials: Year: Semester: Dr J N Grima 5 CHE 2370 35 3 3 1 1. Potential energy surfaces: (a) Introduction (b) Energy minima and saddle points (c) Potential energy surfaces of simple processes 2. Introduction to molecular modelling: (a) Types and scales of modelling (b) Molecular modelling - the input / processing / output phases (c) Introduction to the three main types of molecular modelling methods: Ab initio simulations; Semi-empirical simulations; Empirical simulations 3. Force-field based molecular modelling: (a) Empirical fit to the energy surface: The energy expression; Introduction to Valence (bond), valence cross-terms and non-bond terms in a force-field; Introduction to force-fields (b) A closer look at force-fields: Types of force-fields; A review of a few force-fields; Atom typing; Charge assignment; Functional forms: valence (bond) terms; valence cross-terms; non-bond terms (c) Handling non-bonded interactions: The problem: number of non-bond terms; the significance of nonbond interactions beyond the cutoff distance; Aside - Periodic systems; The solutions: the step function; the spline function; the minimum-image convention; explicit-image model; the cell multipole method (CMM); the Ewald model 4. Energy minimisations (a) The minimisation process (b) Minimisation algorithms: Line searches; Steepest descent; Conjugate gradient; NewtonRaphson methods (c) Convergence criteria (d) Choosing the 'right' minimiser 5. Quantum mechanical calculations (a) Introduction (b) Semi-empirical calculations: Methods: Huckel methods, NDO semi-empirical methods: (CNDO, INDO, MINDO/3, MNDO, AM1, PM3, ZINDO/1, ZINDO/S) Applications of semi-empirical calculations 6. Introduction to statistical thermodynamics (a) What is statistical thermodynamics? (b) The distribution of molecular states (c) Instantaneous configurations, weight of configurations: The dominating configuration The Boltzmann distribution and the molecular partition function Energy states & energy levels The molecular partition function: translational contribution; rotational contribution; vibrational contribution; electronic contribution; overall partition function (d) Ensembles: Introduction (The concept of an ensemble, the canonical ensembles, the canonical partition function, other types of ensembles) The relationships/differences between the canonical partition function and the molecular partition function 7. Calculation of the various thermodynamic properties from the partition functions Internal energy Statistical entropy: S = k ln W ; Derivation of the statistical entropy in terms of the partition function ; Residual entropies Helmholtz energy Pressure Enthalpy Gibbs energy Heat capacities 8. Applications of statistical thermodynamics to perfect gases (a) Derivation of the equation of state of gas of independent particles from statistical thermodynamics. (b) Derivation of the thermodynamic properties for monoatomic perfect gasses. 9. Applications of statistical thermodynamics to chemical processes (a) The equilibrium constant Derivation of the equilibrium constant in terms of the partition function The physical basis for equilibrium constants (b) Activated complex theory Introduction The Eyring equation The experimental observation of the activated complex A thermodynamic approach to the Activated Complex Theory The activated complex theory and reactions between ions. (c) Aside: An alternative approach to studying reactions: Reactive encounters in the Gas Phase (The kinetic theory of gases, The Collision Theory) Reactive encounters in the Liquid Phase (Diffusion-controlled reactions, Activationcontrolled reactions) 10. Simulating chemical processes: Vibrational calculations Application of ‘energy minimisations’ to vibrational theory Calculation of the vibrational frequencies: Transition states; Binding 11. Molecular Dynamics and Monte Carlo Simulations (a) Introduction to Molecular Dynamics (MD) simulations (Deterministic approach): Integrators in MD Simulations; Introduction; Verlet integrators; What should we look for in an integrator; Choosing the right time-step; Integration Errors. (b) Ensembles in MD: NVT ensemble ; NVE ensemble; NPT ensemble; NPH ensemble. (c) Calculation and control of Temperature: Calculation of Temperature ; How temperature is controlled; Direct velocity scaling; Berendsen method of temperature-bath coupling. (d) Calculation and control of Pressure and stress: Introduction; Calculation of pressure and stress; Methods of controlling pressure (e) Types of MD simulations: Quenched dynamics; Simulated annealing; Consensus dynamics; Impulse dynamics; Langevin dynamics; Stochastic boundary dynamics (f) General methodology for dynamics calculations: Prerequisites ; Stages and duration of dynamics simulations; Equilibration stage; Production (data-collection) stage; How to run a simulation (g) Monte-Carlo Methods (Stochastic approach) 12. Molecular modelling in action (a) Applications of molecular modelling techniques to life sciences and materials science (b) An evaluation of commercially available molecular modelling packages Method of Assessment: Course work (40%) and examination (60%). Recommended texts: 1. 2. 3. 4. Atkins' Physical Chemistry, 7th edition, by P.W. Atkins & de Paula (OUP) Thermodynamics and Statistical Mechanics by J. M. Seddon and J.D. Gale (RSC publications) Molecular Modelling, Principles and Applications, 2nd Edition by Andrew R. Leach (Longman Ltd.) Computational Chemistry (Oxford Chemistry Primers), Guy H. Grant and W. Graham Richards (OUP) Study-Units offered to the Foundation Course Co-ordinator: Professor Alfred J. Vella Lecturers/tutors: Professor Alfred J. Vella, Dr. George Peplow, Dr Emmanuel Sinagra, Mr Mark Zerafa CHE 0011 - States, Quantity and Structure of Matter Tutor: Credits: Semester: Prof A J Vella 2 1 States of matter; fundamental particles and structure of the atom; isotopy, mass spectrometer; radioactivity and nuclear equations; electrovalent, covalent and dative bonding; lattice structures and co-ordination numbers; intermolecular forces; quantity of matter: moles and the Avogadro Constant. Method of Assessment Test and Coursework CHE 0021 - Energetics and Kinetics of Chemical Change Tutor: Credits: Semester: Dr E Sinagra 2 1 Energy change accompanying phase and chemical changes; Bomb calorimetry; thermometric titrations; concept of dynamic chemical equilibrium; Ionic equilibria; Redox equilibria; reaction kinetics. Method of Assessment Test and Coursework CHE 0031 - Introduction to Organic Chemistry Tutor: Credits: Semester: Prof A J Vella 2 2 Functional groups and homologous series in organic chemistry; hydrocarbons, alcohols, haloalkanes, aldehydes and ketones; carboxylic acids and derivatives, amines and diazonium compounds; mechanisms of organic reactions. Method of Assessment: Test and Coursework CHE 0041 - Introduction to Inorganic Chemistry Tutor: Credits: Semester: Dr G Peplow 2 2 Principles of chemical periodicity; overview of the chemistry of typical s and p block elements; chemistry of transition elements including complex ion formation. Method of Assessment: Test and Coursework CHE 0052 – Foundation Practical Chemistry Tutor: Mr Mark Zerafa Credits: 4 Semesters: 1&2 12 x 3-hour laboratory sessions. Students will manipulate chemicals and simple apparatus in quantitative and qualitative exercises; they will be expected to record their results and to draw inferences to interpret the data obtained. Method of Assessment: Continuous Assessment. 100% on practical sessions. Units offered to Other Faculties CHE 0704 - Chemistry for Engineers Credits: Lectures/Tut: Prerequisite: Semester: 4 ECTS 2 hrs/wk None 2 Objectives This unit aims to deliver a sound basis in chemistry to engineering students with and will serve to provide valuable support in materials related subjects, namely materials science, physical electronics and electronic materials. The course is designed to cater for beginners so that no previous background of chemistry is required at any level. In addition, it will certainly bridge the gap for graduate engineers who, very frequently, are engaged in tasks requiring at least an elementary knowledge of chemical principles. With the rapid development of technology in materials, biomedicine, the industrial sector and nano- technology, instruction in the fundamentals of chemistry at undergraduate level will, indeed, prove to be fruitful in your practice as a professional engineer. Syllabus The Nature of Matter: Matter, Mass, Elements and Compounds, The Periodic Table, Basic Structure of the Atom, Atomic and Mass Numbers, Isotopes, Chemical Nomenclature, Valencies and Formulae. Stoichiometry: Chemical Equations and Balancing, Relative Atomic Mass and the Mole Concept, Stoichiometric Calculations. Gases: Properties of Ideal Gases, Avogadro’s Law, Gas Densities and Molar Volumes, Boyle’s Law, Charles’ Law and the Pressure Law, Ideal Gas Equation, Gas Stoichiometry, Mixtures of Gases and Partial Pressures, Basic Kinetic Theory of Gases and the Maxwell–Boltzmann Distribution. Atomic Structure: The Rutherford Atom, Atoms and Electromagnetic Energy, Atomic Structure, Planck’s Quantum Theory, Bohr’s Model of the Atom, Ionisation Energy and Electron Affinity, Wave-Particle Duality, Quantum Numbers, Atomic Orbitals, Pauli’s Exclusion Principle, Hund’s Rule, Electronic Configurations of Atoms, Chemical Bonding: Electrostatic Potential Energy Profile for a Diatomic Molecule, Ionic Bonding, Covalent Bonding, Coordinate Bonding, Electron Dot Structures, Properties of Ionic and Covalent Compounds, Metallic Bonding and Crystal Lattices, Shapes of Simple Molecules, Allotropy. Assessment Test – 20% Exam – 80% Text Books Fine L. W. et al., Chemistry for Scientists and Engineers, Preliminary Ed., Saunders College Publishing, 2000, ISBN: 0-03-031291-4. Class Notes International Environment Institute Diploma in Environmental Science Code: Title: Credit Value Method of Teaching: Assessment: Pre-requisites: Lecturer: Semester: CHE0112 Environmental Chemistry I 2 Credits 14 hours of lectures. 15% by course work; 85% by test. None Dr. Emmanuel Sinagra (Department of Chemistry 1 The Environment The atmoshere The hydrosphere The geosphere The biosphere Environmental chemistry Energy Human impact Pollution Technology The Atmosphere Importance of the tmosphere Weather and climate Stratification Photochemical reactions The composition of the troposphere The biogeochemical cycles of nitrogen, carbon and oxygen The greenhouse effect The ozone layer Air Pollution Particles Lead Carbon monoxide Sulphur dioxide Oxides of nitrogen Acid rain Organic pollutants Photochemical smog Vehicle Engines Alternative fuels Ozone in the troposhere and the stratosphere Global warming Radon Accidental pollution The Hydrosphere The water cycle The water molecule Hydrogen bonding Solubility of inorganic and organic compounds in water Solubility product Complexing agents Ice Heat Capacity of Water The acid/base characteristics of water an pKw Salt hydrolysis Water hardness Pure water Solubilities gases Calcium carbonate and magnesium carbonate Bibliography Course text: Chemistry of the Environment by E.N. Ramsden, Nelson Thornes, 1996 Supplementary reading: Any A-level textbook eg. A-Level Chemistry 4th Ed. by E.N. Ramsden, Nelson Thornes, 2000 State of the Environment Report 2002 International Environment Institute Diploma in Environmental Science Code: Title: Credit Value Method of Teaching: Assessment: Pre-requisites: Lecturer: Semester CHE 0122 Environmental Chemistry II 2 Credits 14 hours of lectures. 15% by course work; 85% by test. Environmental Chemistry I Dr. Emmanuel Sinagra (Department of Chemistry 2 Water Treatment Drinking water Fluoridation Sewage treatment Sludge disposal Industrial wastewater Analysis Water Pollution Pure water Water borne diseases Biochemical oxygen demand Eutrophication Disolved organic compunds Acidic pollutants Cyanides Aluminium Heavy metals Arsenic Oil slicks at sea and dealing with them Radioactive pollutants Thermal pollution Movement of pollutants The Lithosphere The Earth Rocks Weathering Soil Clays and clay structure Humus Cation exchange Soil pH Control of pH Availability Soil management Land Pollution Pollutants travel Soil pollution Pesticides Insecticides Herbicides Chlorinated organic compounds Municipal and industrial waste management Accidental pollution Dumping at Sea Disposal of radioactive waste Bibliography Course text: Chemistry of the Environment by E.N. Ramsden, Nelson Thornes, 1996 Supplementary reading: Any A-level textbook eg. A-Level Chemistry 4th Ed. by E.N. Ramsden, Nelson Thornes, 2000 State of the Environment Report 2002