Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts

Mona O. Albalawi, Laura Falivene, Abdesslem Jedidi, Osman I. Osman, Shaaban A. Elroby, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Ruthenium based catalysts remain among the more successful complexes used in the catalysis of metathesis processes for the synthesis of new carbon-carbon bonds. The investigation of the influence of the different system moieties on its catalytic performance has led to important improvements in the field. To this extent, density functional theory (DFT) calculations have contributed significantly providing fundamental understandings to develop new catalysts. With this aim, we presented here a detailed computational study of how the nature of the anion ligand binding to the metal affects the global properties and reactivity of the catalyst. Geometric, energetic and electronic analysis have been performed to reach the key insights necessary to build structure-performance correlations.
Original languageEnglish (US)
Pages (from-to)111612
JournalMolecular Catalysis
StatePublished - Jun 26 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-06-08
Acknowledgements: Funding sources from the King Abdulaziz University and the King Abdullah University of Science and Technology, Thuwal, Saudi Arabia. Computation for the work presented in this paper was supported by KAU's High Performance Computing Center (Aziz Supercomputer) ( and by the KAUST Super-computing Laboratory (KSL) at KAUST.


Dive into the research topics of 'Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts'. Together they form a unique fingerprint.

Cite this