HTE today, discovery tomorrow!

Our lab develops “Informed High-Throughput Experimentation” (I-HTE) for the discovery and development of sustainable catalysis. The employment of catalysts is one of the most impactful ways to meet sustainable development goals in synthesis. However, modern methods of selecting earth-abundant catalysts are time and cost intensive. In most first-row metal catalyzed transformations, rapid screening relies on the fast evaluation of ligand and metal pairs that might be viable in reactions. Frequently, this screening is conducted without validation that an effective pre-catalyst has been formed or is soluble in an organic reaction medium, resulting in 0% yield across a microtiter plate. Furthermore, plausible catalysts are not evaluated for simple physical parameters such as thermal, irradiative, or chemostability when exposed to commonly used organic conditions. Our lab streamlines the identification of first-row transition metal catalysts through collecting easy-to-use experimental metrics on catalysts, ensuring that only pre-catalysts that are accessible and viable are used in screening procedures. Using our lab’s high-throughput experimentation infrastructure, we have been able to evaluate thousands of experimental data that can be used to predict reaction yields with machine learning. This method has been successfully applied to cross couplings, metallaphotoredox promoted decarboxylative couplings, and dearomative functionalizations. As a result of this informed strategy fewer reactions must be conducted to successfully optimize a synthetic method.