Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts
AuthorsAlbalawi, Mona O.
Osman, Osman I.
Elroby, Shaaban A.
KAUST DepartmentKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Chemical Science Program
Online Publication Date2021-05-26
Print Publication Date2021-06
Embargo End Date2023-05-26
Permanent link to this recordhttp://hdl.handle.net/10754/669430
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AbstractRuthenium 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.
CitationAlbalawi, M. O., Falivene, L., Jedidi, A., Osman, O. I., Elroby, S. A., & Cavallo, L. (2021). Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts. Molecular Catalysis, 509, 111612. doi:10.1016/j.mcat.2021.111612
SponsorsFunding 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) (http://hpc.kau.edu.sa) and by the KAUST Super-computing Laboratory (KSL) at KAUST.