Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

Albert Poater; Luigi Cavallo

doi:10.1016/j.molcata.2010.02.023

Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

Albert Poater, Luigi Cavallo^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

61 Scopus citations

Abstract

Ru-complexes relevant to olefin catalysis suffer from deactivation reactions whose mechanism is often difficult to understand. We report here a detailed DFT study showing all the steps that convert the starting complex A into the product B first, and then to evolution of B into product C.

Original language	English (US)
Pages (from-to)	75-79
Number of pages	5
Journal	Journal of Molecular Catalysis A: Chemical
Volume	324
Issue number	1-2
DOIs	https://doi.org/10.1016/j.molcata.2010.02.023
State	Published - 2010
Externally published	Yes

Bibliographical note

Funding Information:
The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. CP-FP 211468-2 EUMET. We thank ENEA ( http://www.enea.it ) and the HPC team for support as for using the ENEA-GRID and the HPC facilities CRESCO ( http://www.cresco.enea.it ) Portici (Naples), Italy and BSC (Altamira Project QCM-2009-3-0006) for access to remarkable computational resources. A.P. thanks the Generalitat de Catalunya for a Beatriu de Pinós postdoctoral contract.

Keywords

Computational catalysis
Homogeneous catalysis
Olefin metathesis
Reaction mechanisms

ASJC Scopus subject areas

Catalysis
Process Chemistry and Technology
Physical and Theoretical Chemistry

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10.1016/j.molcata.2010.02.023

Cite this

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title = "Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst",

abstract = "Ru-complexes relevant to olefin catalysis suffer from deactivation reactions whose mechanism is often difficult to understand. We report here a detailed DFT study showing all the steps that convert the starting complex A into the product B first, and then to evolution of B into product C.",

keywords = "Computational catalysis, Homogeneous catalysis, Olefin metathesis, Reaction mechanisms",

author = "Albert Poater and Luigi Cavallo",

note = "Funding Information: The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. CP-FP 211468-2 EUMET. We thank ENEA ( http://www.enea.it ) and the HPC team for support as for using the ENEA-GRID and the HPC facilities CRESCO ( http://www.cresco.enea.it ) Portici (Naples), Italy and BSC (Altamira Project QCM-2009-3-0006) for access to remarkable computational resources. A.P. thanks the Generalitat de Catalunya for a Beatriu de Pin{\'o}s postdoctoral contract. ",

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doi = "10.1016/j.molcata.2010.02.023",

language = "English (US)",

volume = "324",

pages = "75--79",

journal = "Journal of Molecular Catalysis A: Chemical",

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T1 - Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

AU - Poater, Albert

AU - Cavallo, Luigi

N1 - Funding Information: The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. CP-FP 211468-2 EUMET. We thank ENEA ( http://www.enea.it ) and the HPC team for support as for using the ENEA-GRID and the HPC facilities CRESCO ( http://www.cresco.enea.it ) Portici (Naples), Italy and BSC (Altamira Project QCM-2009-3-0006) for access to remarkable computational resources. A.P. thanks the Generalitat de Catalunya for a Beatriu de Pinós postdoctoral contract.

PY - 2010

Y1 - 2010

N2 - Ru-complexes relevant to olefin catalysis suffer from deactivation reactions whose mechanism is often difficult to understand. We report here a detailed DFT study showing all the steps that convert the starting complex A into the product B first, and then to evolution of B into product C.

AB - Ru-complexes relevant to olefin catalysis suffer from deactivation reactions whose mechanism is often difficult to understand. We report here a detailed DFT study showing all the steps that convert the starting complex A into the product B first, and then to evolution of B into product C.

KW - Computational catalysis

KW - Homogeneous catalysis

KW - Olefin metathesis

KW - Reaction mechanisms

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SN - 1381-1169

VL - 324

SP - 75

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JO - Journal of Molecular Catalysis A: Chemical

JF - Journal of Molecular Catalysis A: Chemical

IS - 1-2

ER -

Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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