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CHEM30230

Academic Year 2024/2025

Symmetry and Computational Chemistry (CHEM30230)

Subject:
Chemistry
College:
Science
School:
Chemistry
Level:
3 (Degree)
Credits:
5
Module Coordinator:
Professor James Sullivan
Trimester:
Spring
Mode of Delivery:
On Campus
Internship Module:
No
How will I be graded?
Letter grades

Curricular information is subject to change.

The first section of this course will reintroduce the concept of symmetry elements and operations, point groups and introduce irreducible representations and character tables. The use of group theory to predict specific symmetries of vibrations, "allowed" spectroscopic transitions and bonding in simple molecules will also be covered.

The second part of the course introduces students to the area of computational chemistry. The section examines molecular modelling, both through classical mechanics and through the basic principles of quantum mechanics (Hartree-Fock method). The calculation of energy and the process of molecular geometry optimisation are detailed, followed by an examination of various calculated molecular properties including vibrational and electronic excitation. Moreover, the course details how computational data can be employed to build reaction profiles including the identification of transition states. The course concludes with a brief review on computer modelling of drugs and creating them using the de novo process.

About this Module

Learning Outcomes:

Recognise individual symmetry elements and operations. Determine the point group of a particular molecule. Generate a character table for a simple point group. Generate and reduce a reducible representation. Use symmetry arguments to discuss the vibrations of simple molecules. Use symmetry arguments to determine if particular spectroscopic transitions are allowed or forbidden. Use symmetry arguments to discuss the bonding in simple molecules.
Understand and discuss the different methods and terminology commonly used in modern computational chemistry. Construct a Z-matrix and perform simple calculations with commercial software such as Gaussian. Perform analyses of vibrational and electronic absorption and construct molecular orbital interaction diagrams. Discuss aspects of molecular charge and solvation properties to predict chemical reactivity. Understand how a chemical reaction is modelled and the methods used to obtain kinetic and thermodynamic data. Understand the parameters involved when modelling a drug and its interaction with various biological molecules (i.e. enzymes).
Undertake a two-person group project, interpret computational data and create a presentation on computational aspects of a specified molecule. Use the UCD library databases to source original literature relating to the molecule's preparation, properties and potential application.

Student Effort Hours:
Student Effort Type Hours
Lectures

24
Computer Aided Lab

24
Autonomous Student Learning

60
Total

108

Approaches to Teaching and Learning:
The 24 lectures in the module are given face-to-face.
The continuous assessment involves 2 in-class quizzes.
The laboratory component involves 2 symmetry workshops under the direction of the lecturer, 2 computer-aided workshops under the direction of the lecturer and a tutor and a final group presentation delivered to the two lecturers.

Formative feedback is provided through the workshops.

Requirements, Exclusions and Recommendations
Learning Requirements:

Three core 2nd year units chemistry units or equivalent

Learning Exclusions:

none


Module Requisites and Incompatibles
Not applicable to this module.
 

Assessment Strategy
Description Timing Component Scale Must Pass Component % of Final Grade In Module Component Repeat Offered
Exam (In-person): final exam End of trimester
Duration:
2 hr(s)
 Alternative linear conversion grade scale 40% No
60
 No
Quizzes/Short Exercises: 2 x in class tests Week 6, Week 14 Standard conversion grade scale 40% No
10
 No
Practical Skills Assessment: symmetry workshops / computer based workshops, group presentation Week 11, Week 12, Week 14, Week 15 Standard conversion grade scale 40% No
30
 No

Carry forward of passed components
Yes
 

Resit In Terminal Exam
Autumn Yes - 2 Hour
Please see Student Jargon Buster for more information about remediation types and timing. 

Feedback Strategy/Strategies

• Group/class feedback, post-assessment

How will my Feedback be Delivered?

Feedback on in class tests will be given within 2 weeks of the test's completion. Feedback on the laboratory component is given within 2 weeks of completion of the component. formative feedback is given by the lecturer during the workshops. Late submissions will not be accepted after feedback has been given.

Name Role
Dr Nadia Elghobashi-Meinhardt Lecturer / Co-Lecturer

Timetabling information is displayed only for guidance purposes, relates to the current Academic Year only and is subject to change.
Spring Lecture Offering 1 Week(s) - 20, 21, 23, 24, 25, 26, 29, 30, 31, 32 Mon 10:00 - 10:50
Spring Lecture Offering 1 Week(s) - 20, 21, 22, 23, 24, 25 Wed 10:00 - 10:50
Spring Lecture Offering 1 Week(s) - 26, 29, 30, 31, 32, 33 Wed 10:00 - 10:50
Spring Laboratory Offering 1 Week(s) - 30, 32 Tues 10:00 - 12:50
Spring Laboratory Offering 1 Week(s) - 31 Tues 10:00 - 12:50
Spring Laboratory Offering 2 Week(s) - 30, 32 Tues 14:00 - 16:50
Spring Laboratory Offering 2 Week(s) - 31 Tues 14:00 - 16:50
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