As a central pillar of chemical sciences, a considerable amount of research effort is placed into developing and tuning catalytic processes with the aim of further expanding their utility in diverse areas ranging from pharmaceuticals, commodity chemicals to transportation fuels. Demand for new and better catalysts means developing species with higher activities, longer lifetimes, higher turnover frequencies, and increased control of selectivity (i.e. which product is preferentially formed) over an increasingly broad range of chemical reactions. Within this context, a special class of catalysts that are photoswitchable constitutes an exciting alternative to standard catalysts. Through the utilisation of a molecular switching unit, photoswitchable catalysts respond to light with a change of shape or orientation which can in principle afford enhanced control of the spatial orientation of the reagents to be chemically transformed. Yet, “smart” catalysis is an emerging field raising many technical and scientific questions associated with both the ability to control the switching between different configurational (ON/OFF, i.e. active/inactive) states and with the erosion of the activity or selectivity after incorporation of the molecular switch. Some of these challenges are ideally suited to be resolved in silico under the conditions that new computational chemistry approaches are developed.
The goal of PushQChem is to leverage these smart catalytic systems to drive modern quantum chemistry out of its comfort zone in order to tackle the complexities of characterising, understanding, controlling, and discovering smart catalytic systems.
