CHEM30230 Symmetry and Computational Chemistry

Academic Year 2022/2023

The first section of this course will introduce the concept of symmetry elements and operations, point groups, 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 through simple mechanics, and applying the basic principles of quantum mechanics (Hartree-Fock method) to modelling compounds. 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.
Three associated workshops help bridge theoretical material presented in the lectures with the practical implementation of symmetry and computational chemistry.

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Curricular information is subject to change

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. Perform a vibration and electronic absorption analysis along with the construction of 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 systems (i.e. enzymes).
Undertake a two-person group project, interpret computational data and create a presentation on computational aspects of a specified molecule. Use of 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 Open Book Exam Component Scale Must Pass Component % of Final Grade
Assignment: Continuous assessent Varies over the Trimester n/a Graded No

10
Lab Report: workshops, group presentation (weeks 9-12) Varies over the Trimester n/a Graded No

30
Examination: 2h written assessment - carried out on brightspace. 2 hour End of Trimester Exam No Graded No

60

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