CHEM3007 The Chemistry of Reactions

Credit
6 points
Offering
(see Timetable)
AvailabilityLocationMode
Semester 2UWA (Perth)Face to face
Details for undergraduate courses
  • The area of knowledge for this unit is Mathematical and Physical Sciences
  • Category B broadening unit for students
  • Level 3 elective
Content
This unit covers several topics all related to the understanding the underlying reasons for why chemical reactions and interactions occur, from a molecular quantum mechanical point of view. The topics (with approximate number of lectures in brackets) are as follows:

- Quantum chemistry: concepts (5). molecular orbitals, Hartree-Fock, density functional theory, and Wavefunction methods. Visualization: isosurfaces, decorated isosurfaces, electrostatic potentials, frontier orbitals, Woodward-Hoffman rules, bond orders.

- Quantum chemistry: practicalities (4). Accuracy of methods for calculating frequencies, dissociation energies, barrier heights, and intermolecular interaction energies. Artificial intelligence (AI) methods.

- Chemistry of power generation (7). Band structure and Bloch orbitals. Semiconductors and computer chips. Doped materials. Sustainability considerations. Solar cells: the various types. Electrochemistry: Butler-Volmer equation, Tafel plots, and corrosion. Pourbaix diagrams and speciation.

- Earth chemistry (3). Origin of the oceans and atmosphere, and the role of life. Atmospheric energy balance, the ozone layer, and the carbon cycle.

- Crystal engineering (5). Unit cells and Miller indices. Diffraction and Bragg's law. X-ray, neutron and electron diffraction. Synchrotrons. Symmetry and spacegroups. Solving a crystal structure. Molecular packing: synthons. Crystals under pressure: polymorphism and drugs.
Outcomes
Students are able to (1) demonstrate a conceptual understanding of how electrons behave in molecules, solids, and at solid liquid interfaces, and how they electrons drive chemical reactions to occur in the different cases.; (2) succinctly describe how quantum mechanical methods work, including a knowledge of how to choose basis sets and method to calculate various properties to a given accuracy
; (3) apply practical experience in using modern quantum chemical software to do chemical calculations
; (4) describe how solar cells and fuel cells work, and an ability to describe different types of solar cells
; (5) apply practical experience in solving a crystal structure using modern software
; (6) construct simple Pourbaix diagrams, and use them to predict species stability in solution
; (7) describe the processes by which the Earth, its oceans, and atmosphere, have come to be over time
; and (8) describe what a crystal is, and how it may be characterised experimentally.
Assessment
Indicative assessments in this unit are as follows: (1) final examination; (2) ongoing assessment of four modules; and (3) six laboratory sessions. Further information is available in the unit outline.

Supplementary assessment is not available in this unit except in the case of a bachelor's pass degree student who has obtained a mark of 45 to 49 overall and is currently enrolled in this unit, and it is the only remaining unit that the student must pass in order to complete their course.
Unit Coordinator(s)
Associate Professor Dylan Jayatilaka
Unit rules
Prerequisites:
CHEM2002 Physical and Analytical Chemistry
and
CHEM2001 Core Chemical Concepts and Techniques
Co-requisites:
CHEM3001 Essential Chemical Skills
Incompatibility:
CHEM3304 Analytical and Physical Chemistry
Contact hours
lectures: 2 hours per week; laboratories: 36 hours total in blocks of 6 hours; tutorials: 1 hour per week
Texts

Atkins, P. W. Atkins’ Physical Chemistry, 10th edn: Oxford University Press (chapters 7, 10, 15 and 21)

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