Synthesis and development of novel photoactuators and photoreactions by computer-aided design

Molecular organic photochemistry possesses a set of defined paradigms for simple, isolated chromophores.

However, especially for aromatic compounds, there is a need for a homogeneous treatment of the combined substituent effects, in order to provide an easily accessible and predictive method that can be compared to the established ground-state counterparts.The new developments in computational chemistry allow the application of fast and reliable semiempirical methods in combination with classical multireference approaches to study excited state properties of molecules.

This project aims to combine the predictive results obtained from computational chemistry with the full toolbox of physical organic chemistry, namely steady and transient spectroscopy and synthesis, to rationalise the substituent effects on simple aromatic compounds.

In particular, the computational effort will be directed to find alternative and simple rules to characterise the substituent effects of aromatic compounds at the excited state and use them to tune the properties of more complex scaffolds containing them, such as photoswitches and molecular motors.With these new designs at hand, the novel molecules will be synthesised and their photophysical and photochemical properties tested.This study will foster the rediscovery of the excited state synthetic photochemistry of aromatic derivatives, which we are recently witnessing, and facilitate a rational design of photoactuators from in silico prediction.