Digitally-guided catalytic strategies for complex molecule synthesis

This proposal aims to develop digitally-guided catalytic strategies to prepare valuable chiral amine compounds used as medicines and polymers. It will use electron density of molecules as a universal descriptor to predict catalytic pathways for synthesis of such compounds and establish designer features of catalysts and reaction conditions required to achieve high stereoselectivity. The expected outcomes will be implementation of digitally enabled chemical technology that can assemble chiral amine compounds from simple, sustainable, and low-cost building blocks. This should provide major benefits to the chemical industry globally and support advances in chemical sciences by training the next generation of digitally fluid synthetic chemists.