Download MALTA

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