Macrocyclic NHC Ligands in Hoveyda-Type Ru Alkene Metathesis Catalysts: Only Sterics?

ABSTRACT: The integration of macrocyclic structures within N-heterocyclic carbene (NHC) ligands in Hoveyda-type catalysts presents a pioneering strategy to enhance selectivity in cross-alkene metathesis. This approach falls within a promising paradigm for avoiding undesired homocouplings between reacting alkenes and introducing site-selectivity into the cross metathesis process. This paper presents a computational study that aims to provide an improved understanding of the impact of these ligand modifications on stability, sterics, and activity, focusing on the precatalyst activation and cross-metathesis. The traditional Hoveyda-type catalyst is compared alongside two recent macrocyclic systems for which experimental data is available. Higher activation barriers in the macrocyclic systems are

SUBMITTER: Brotons-Rufes A 

PROVIDER: S-EPMC12486211 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature