Computational Simulation of Chiral Molecules

(supervisor: Chris Finlayson)

Nature of project: theory, software

Available to full-time physicists or joint students.

Project description and methodology

The department has recently purchased the Gaussian quantum-chemistry software package.[1] The software can calculate and visualise the optimized geometries and electronic states of structures, as well as simulating the optical, infra-red and Raman spectra.

In this project, the student would develop the use of Gaussian beyond small molecules, and onto molecules with chiral centres,[2] such as amino acids. This would be in support of- (i) the Dept's research efforts in these areas, and also (ii) the application of Gaussian as a tool in UG/PG teaching programmes.

A successful project will develop beyond the above in one/some of the following directions:
Using add-on freeware, such as GaussSum, the relationship of molecule chirality to optical properties, such as circular dichroism,[2] may be additionally studied.

When considering where to take your project, please bear in mind the time available. It is preferable to do fewer things well than to try many and not get conclusive results on any of them. However, sometimes it is useful to have a couple of strands of investigation in parallel to work on in case delays occur.

Additional scope or challenge if taken as a Year-4 project: A more ambitious (and computationally expensive) goal for Y4 might be to study the effects of chirality in larger, modular units built from semiconducting chromophores (e.g. as in [3,4]).

Initial literature for students:

  1. http://gaussian.com/
  2. https://www.photophysics.com/systems/chirascan-systems/chirascan-technology/chirality-and-cd/
  3. G. Gottarelli et al., Chirality, vol.20, p471-85 (2008)
  4. E. Schwartz et al., Chem. Eur. J, vol.15, p2536-2547 (2009)

Novelty, degree of difficulty and amount of assistance required

The project is not designed to feature any experimental component, and is therefore suitable for students interested in theory and/or computation. A basic understanding of chemistry and bonding in molecules would be distinctly advantageous.

Project milestones and deliverables (including timescale)

milestoneto be completed by
Familiarisation with theory and softwareChristmas
Generation of target simulationsend of February
Simulation phasemid-March
Analysis/results phaseEaster