Catalytic aziridination via the C2+N1 pathway with iron-tetracarbene have seen major improvements in the synthesis of aziridines. The C2+N1 pathway provides a mean to synthesizing aziridines with minimal carbon biproducts. Tetracarbene catalysts that feature borate linking groups can catalyze both aryl and aliphatic aziridines. Efforts have been made to increase the enantioselectivity of various aziridination catalyst. The current study focuses on an effort to evaluate various tetracarbene ligands with various metals for catalytic performance and enantioselectivity. With the use of Density Functional Theory (DFT), DFT tight binding (DFTB) and Domain Localized Pair Natural Orbital Coupled Cluster (DLPNO-CC), the thermodynamic barriers of the rate-determining step and the ring-closure will be evaluated and later predicted via Machine Learning (ML).

High-throughput screening of metal tetracarbene complexes for the prediction of enantioselective aziridination catalysts

ACS Spring 2022

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