Work has focussed on three areas:
i) Construct a universal building block library of POM sub-units, clusters and methods for their programmed synthesis.
We were able to design catalytically active systems or multi-functional materials that can have several roles ‘encoded’ into a single compound. The design was done by selecting wheel-shaped POMs, metal ion linkers, and we engineered the assembly in an efficient and high yielding manner. ALso, the ability to build these materials was critically limited by the obscure nature of the synthesis of many POMs. However, thanks to recent advancements during our grant regarding mechanistic control, and system automation, it is now much easier to reliably build such building blocks, whereas before this is a big barrier. This enhanced synthetic access, combined with the new building block libraries, and emerging taxonomy, has established polyoxometalate frameworks as a new class of metal oxides.
ii) Establish the concept of using algorithms, feedback control, and in-line spectroscopies to enable synthesis and explore reaction parameter-spaces.
In this area several versatile systems have been designed and implemented to serve functions ranging from chemical exploration to reproducibility. Through the development of this work, chemical synthesis has undergone a revolution in automation and control. From the development of combinatorial chemistry in big pharma, aiming to expand compound libraries, to the development of flow chemistry for manufacturing, the prospect of smart automation in chemistry has been much anticipated. Until recently, the average chemical research laboratory looks no different to that of a half a century ago, and automation has had little if any impact with limited payback. The key reason was that the assessment of chemical reactivity aiming at new chemical discoveries is a laborious problem requiring experts able to deal with the inherent complexity of chemical mixtures i.e. for humans to make decisions. This WP allowed us to build a chemical system capable of assessing chemical reactivity without any prior chemical knowledge, and using this assessment to make decisions about which reactions to perform in a sequence in real time
iii) Combine fundamental chemistry with digital control and algorithmic approaches to develop a new approach to Chemical Synthesis and discovery.
Here we have developed a fundamentally new approach to ‘automatic’ chemical synthesis. This is important if fine chemical production is to move from large volume, centralized manufacture prone to supply disruption, to a small‐scale end-user focused manufacturing approach. The current paradigm of fine chemical manufacture and distribution is based on a model whereby virtually all manufacturing is located at large plant locations. Our approach explores the digital synthesis of the desired products on‐demand, using standardised synthesis engines which have the potential to be able to perform any chemical operation. This allows the digital encoding of chemical synthesis into formats that are easily reproducible, and could ultimately allow the digitization of access to pharmaceuticals. This will lead to new supply chains, distributed manufacture, and will change the way organic synthesis and process chemistry are developed together to manufacture at small scale, but in a highly reliable and distributed manner.
