CATALOOP

Closing the loop in stereoselective catalysis with data-driven approaches

01/10/2025 to 30/09/2028

Within the frame of a MSCA doctoral network we will focus of the investigation of relationship between structure of Ni(II) complexes with phosphine ligands and their function in C-S couplings. Complexes of type [Ni(P2)ArX] (P2 = bisphosphine ligand) were found to be suitable precatalysts in C–S and other couplings, but applications in enantioselective versions for the generation of axial and planar chiral products are unknown. Despite the rapid progress of nickel catalysis, the understanding of the influence of ligands on the reactivity and selectivity is lacking a systematic approach. Therefore, the main objectives of this project are: 1) Development of chiral ligands for C–S couplings according to the jointly developed data guidelines; 2) Investigation of the relationship between structure and overall catalytic performance by including data-driven analysis and identification of decisive structural elements (P- chiral vs. chiral backbone); 3) Study of the influence of steric and electronic parameters on the elemental catalytic steps; 4) Synthesis and evaluation of the new designed ligands and complexes. 5) Test the use of mixtures of monodentate phosphine ligands as alternative enantioselective catalytic systems and build predictive models with the dedicated descriptors developed in the consortium.