Computational and Advanced Organic Chemistry
Overview
In this unit, students will study computational chemistry and advanced organic chemistry, with particular emphasis on applications and reliability, as well as correlation between measurement and insight of physical properties of organic molecules and their structures. Computational chemistry package Gaussian will be a tool in this subject. This unit aims to introduce in a simple way of the hierarchy of computational chemistry tools used by organic chemists for searching for, rationalising and predicting structure and reactivity of organic and bio-organic molecules. This will broaden their expertise in the chemical sciences and prepare them for more advanced study in chemistry.
Requisites
Assumed Knowledge
CHE20008 Investigative Organic Chemistry
AND
CHE20009 Spectroscopy and Instrumentation
27-October-2024
02-November-2025
Learning outcomes
Students who successfully complete this unit will be able to:
- Appreciate computers as important tools for chemical discoveries
- Apply the basics of quantum mechanical methods to solve organic chemistry problems
- Demonstrate the chemistry golden rule of “structure dictates properties”
- Determine geometries and electronic structures of organic compounds
- Predict stabilities of organic compounds
- Compute spectral properties and structure identification
Teaching methods
Hawthorn
| Type | Hours per week | Number of weeks | Total (number of hours) |
|---|---|---|---|
| Live Online Lecture |
2.00 | 12 weeks | 24 |
| On Campus Lecture |
2.00 | 2 weeks | 4 |
| On Campus Lab |
4.00 | 6 weeks | 24 |
| Unspecified Activities Independent Learning |
8.50 | 12 weeks | 102 |
| TOTAL | 150 |
Assessment
| Type | Task | Weighting | ULO's |
|---|---|---|---|
| Final Examination | Individual | 20 - 40% | 1,2 |
| Online Quiz | Individual | 5 - 10% | 2,3,5 |
| Project | Individual | 20 - 40% | 1,2,3,4,5,6 |
| Mid-Semester Test | Individual | 10 - 20% | 1,2 |
Hurdle
As the minimum requirements of assessment to pass a unit and meet all ULOs to a minimum standard, an undergraduate student must have achieved:
(i) An aggregate mark of 50% or more, and
(ii) At least 40% across the tests and exams and
(iii) Completion of a specific fraction of 80% laboratory work based on the criteria for successful completion as explained in the lab handout(s).
Students who do not successfully achieve hurdle requirements (ii) and (iii) will receive a maximum of 45% as the total mark for the unit.
Content
- Chemistry by computers and computer modelling
- Quantum mechanics and computational methods
- Computational tools: Gaussian input and output
- Molecular properties and visualization
- Spectroscopic calculations
Study resources
Reading materials
A list of reading materials and/or required textbooks will be available in the Unit Outline on Canvas.