A team of researchers from the University of Melbourne, RMIT, CSIRO and Ludwig-Maximilians-Universität (Germany) have designed, prepared and described the first reported example of a particular, light-reactive chemical compound using a mix of experimental observations and computational models run on the NCI Australia supercomputer.

This highly interdisciplinary work led by Dr Chris Ritchie was supported by computational insights from the group of Dr Lars Goerigk (both from the University of Melbourne). Dr Goerigk's calculations helped reveal the structure of the compound beyond what could be determined using only experimental measurements.

An artist's impression of the dumb-bell shaped compound that can change its shape when exposed to light.

Dr Goerigk says, "Computational chemistry needs high-performance computing, as our methods are quite resource demanding. With the right facility, we can tackle real-life systems such as this compound to better understand how they interact with light and to reveal their structure."

The compound changes its shape by being exposed to visible light, which converts its colour from pale green to an intense blue. Such shape-shifting molecules with predictable compositions and structures will be important components of advanced materials of the future. Light-reactive compounds can act like sensors, responding to a change in the light around them. This means that they can be used as switches to turn parts of a device on or off.

This work highlights how new molecules could be used as components in next-generation light-responsive materials. These kinds of materials could be used in medical or communications technologies that use light to function. Time will tell where the technology goes in the future.

For more detail about the research and the compound they designed, you can read the whole paper here: https://doi.org/10.1021/jacs.8b04900.