Honours Project

The goal of this project is to characterize the photoconversion of dithienylethenes, a class of photoswitchable molecules that are potential targets for light-controlled organic electronic devices (see attached picture).  These molecules are interesting because the photoswitching process is non-destructive, can be selectively performed using different illumination regimes, and because the reactant and product states of the molecule have different conjugation lengths (and thus, different CONDUCTIVITY!).  

The project will involve the use of state-of-the art quantum chemistry calculations to characterize the relevant electronic states that mediate the photoswitching mechanism, non-adiabatic quantum dynamics simulations to identify the fundamental parameters controlling the branching ratios of the photoreaction, and the distillation of computational data into a lucid statistical model to describe the reaction.  The model will be used to infer what chemical modifications may be made to enhance the performance of these molecules in photoswitchable molecular electronic devices.

The research will involve collaboration and communication with experimental chemists within the group of Dr. George Vamvounis (School of Chemistry and Molecular Biosciences, UQ).