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

doi:10.1016/j.mcat.2021.111612

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 journal › Article › peer-review

6 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	111612
Journal	Molecular Catalysis
Volume	509
DOIs	https://doi.org/10.1016/j.mcat.2021.111612
State	Published - 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) (http://hpc.kau.edu.sa) and by the KAUST Super-computing Laboratory (KSL) at KAUST.

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10.1016/j.mcat.2021.111612

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title = "Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts",

abstract = "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.",

author = "Albalawi, {Mona O.} and Laura Falivene and Abdesslem Jedidi and Osman, {Osman I.} and Elroby, {Shaaban A.} and Luigi Cavallo",

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) (http://hpc.kau.edu.sa) and by the KAUST Super-computing Laboratory (KSL) at KAUST.",

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month = jun,

day = "26",

doi = "10.1016/j.mcat.2021.111612",

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T1 - Influence of the anionic ligands on properties and reactivity of Hoveyda-Grubbs catalysts

AU - Albalawi, Mona O.

AU - Falivene, Laura

AU - Jedidi, Abdesslem

AU - Osman, Osman I.

AU - Elroby, Shaaban A.

AU - Cavallo, Luigi

N1 - 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) (http://hpc.kau.edu.sa) and by the KAUST Super-computing Laboratory (KSL) at KAUST.

PY - 2021/6/26

Y1 - 2021/6/26

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/669430

UR - https://linkinghub.elsevier.com/retrieve/pii/S2468823121002297

UR - http://www.scopus.com/inward/record.url?scp=85106947653&partnerID=8YFLogxK

U2 - 10.1016/j.mcat.2021.111612

DO - 10.1016/j.mcat.2021.111612

M3 - Article

SN - 2468-8231

VL - 509

SP - 111612

JO - Molecular Catalysis

JF - Molecular Catalysis

ER -

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

Abstract

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