Title:	Mechanistic and electronic investigation of [8]-annulene metal complexes
DNr:	NAISS 2025/22-839
Project Type:	NAISS Small Compute
Principal Investigator:	Robin Ekberg <robin.ekberg@chem.lu.se>
Affiliation:	Lunds universitet
Duration:	2025-06-03 – 2026-07-01
Classification:	10405
Keywords:

Abstract

The development of new catalytic processes in organic chemistry is crucial, as it can significantly impact how molecules are made, both methodologically and environmentally. Transition metal catalysis, a major field used in industry and academia, is facing a challenge due to the low abundance of these metals. This necessitates the development of more efficient catalytic systems. Our group has previously developed catalytic systems based on [8]-annulene ligands with remarkable catalytic activity and selectivity. We aim to develop these catalytic systems further by employing function-oriented synthesis (FOS). FOS allows us to synthesize ligands that provide optimal catalytic activity and selectivity. To understand the optimal parameters for a ligand, the key to FOS, we aim to use both empirical data and computational methods. In combination, it could provide a powerful tool for predicting the ligand design and thus give an optimized FOS strategy. By providing structural and electronic information, the computational methods can deepen the mechanistic understanding of ligand synthesis, catalytic activity, and selectivity.