The influence of the cationic carbenes on the initiation kinetics of ruthenium-based metathesis catalysts; a DFT study

• Magdalena Jawiczuk,
• Angelika Janaszkiewicz and
• Bartosz Trzaskowski

Beilstein J. Org. Chem. 2018, 14, 2872–2880, doi:10.3762/bjoc.14.266

• Magdalena Jawiczuk Angelika Janaszkiewicz Bartosz Trzaskowski Centre of New Technologies, University of Warsaw, Banacha 2c, 02-097 Warszawa, Poland 10.3762/bjoc.14.266 Abstract Cationic carbenes are a relatively new and rare group of ancillary ligands, which have shown their superior activity in

• a number of challenging catalytic reactions. In ruthenium-based metathesis catalysis they are often used as ammonium tags, to provide water-soluble, environment-friendly catalysts. In this work we performed computational studies on three cationic carbenes with the formal positive charge located at

• investigated cases the partial charge of the carbene carbon atom is similar, resulting in comparable Ccarbene–Ru bond strengths and Ru–P/O dissociation Gibbs free energies. Keywords: catalysts; cationic carbenes; DFT; initiation; metathesis; Introduction The isolation of the first stable N-heterocyclic