Quantum-Chemical Prediction of Enantioselectivity in Photocatalytic Transformations (B09*)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2026
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 444632635

In the project we will establish a protocol for the quantum-chemical prediction of enantioselectivity in assembly-controlled photocatalytic reactions. We distinguish between reactions where the ground-state assembly determines the enantioselectivity and those where the topology of the excited-state potential energy surface controls the preferred product. Based on these investigations, we will further improve the accuracy of our predictions with microkinetic modelling and leverage the insights obtained from these models to identify optimal catalysts for a given reaction and substrate.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 325: Assembly Controlled Chemical Photocatalysis
• Applicant Institution: Universität Regensburg
• Project Head: Professor Dr. Christopher J. Stein