Data-driven catalyst design: methodological development and mechanistic studies

Abstract

In this research project, we will explore the methodological development as well as the use of chemo-informatics and other physical- organic chemistry tools applied to catalyzed organic reactions. We will seek in an integrated way the mechanistic understanding, the design of catalysts aiming to increase efficiency and selectivity, as well as the exploration of structural diversity/chemical space of substrates and ligands in a more efficient way. We intend to ex-plore olefin metathesis reactions using Ru and Mo, investigating increased efficiency and se-lectivity. We will also investigate a strategy for the synthesis of ketone derivatives from dihy-dropyrazoic scaffolds. In a fourth project, we aim to create unified models of reactivity involv-ing chiral enamines that take into account non-covalent interactions and their structural diver-sity. Finally, we will continue the exploration of homogeneous catalysis toward to lignin depol-ymerization reactions using Co(salen) catalysts. (AU)