Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

Laura Falivene; Albert Poater; Catherine S. J. Cazin; Christian Slugovc; Luigi Cavallo

doi:10.1039/c2dt32277c

Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

Laura Falivene, Albert Poater, Catherine S. J. Cazin, Christian Slugovc, Luigi Cavallo

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Abstract

A DFT analysis of the strength of the Ru-halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru-halide bond energies span the rather broad window of 25-43 kcal mol-1. This indicates that in many systems dissociation of the Ru-halide bond is possible and is actually competitive with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event. © 2013 The Royal Society of Chemistry.

Original language	English (US)
Pages (from-to)	7312-7317
Number of pages	6
Journal	Dalton Trans.
Volume	42
Issue number	20
DOIs	https://doi.org/10.1039/c2dt32277c
State	Published - 2013

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The authors are grateful to the European Commission (FP7 grant CP-FP 211468-2 EUMET and CIG09-GA-2011-293900 to AP), to the Spanish MICINN (Ramon y Cajal contract RYC-2009-05226 to AP) and to the Royal Society (University Research Fellowship to CSJC). LC thanks 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).

ASJC Scopus subject areas

Inorganic Chemistry

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@article{15615afbfa7544de958f734069eeaf09,

title = "Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts",

abstract = "A DFT analysis of the strength of the Ru-halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru-halide bond energies span the rather broad window of 25-43 kcal mol-1. This indicates that in many systems dissociation of the Ru-halide bond is possible and is actually competitive with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event. {\textcopyright} 2013 The Royal Society of Chemistry.",

author = "Laura Falivene and Albert Poater and Cazin, {Catherine S. J.} and Christian Slugovc and Luigi Cavallo",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors are grateful to the European Commission (FP7 grant CP-FP 211468-2 EUMET and CIG09-GA-2011-293900 to AP), to the Spanish MICINN (Ramon y Cajal contract RYC-2009-05226 to AP) and to the Royal Society (University Research Fellowship to CSJC). LC thanks 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).",

year = "2013",

doi = "10.1039/c2dt32277c",

language = "English (US)",

volume = "42",

pages = "7312--7317",

journal = "Dalton Trans.",

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publisher = "Royal Society of Chemistry",

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T1 - Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

AU - Falivene, Laura

AU - Poater, Albert

AU - Cazin, Catherine S. J.

AU - Slugovc, Christian

AU - Cavallo, Luigi

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The authors are grateful to the European Commission (FP7 grant CP-FP 211468-2 EUMET and CIG09-GA-2011-293900 to AP), to the Spanish MICINN (Ramon y Cajal contract RYC-2009-05226 to AP) and to the Royal Society (University Research Fellowship to CSJC). LC thanks 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).

PY - 2013

Y1 - 2013

N2 - A DFT analysis of the strength of the Ru-halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru-halide bond energies span the rather broad window of 25-43 kcal mol-1. This indicates that in many systems dissociation of the Ru-halide bond is possible and is actually competitive with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event. © 2013 The Royal Society of Chemistry.

AB - A DFT analysis of the strength of the Ru-halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru-halide bond energies span the rather broad window of 25-43 kcal mol-1. This indicates that in many systems dissociation of the Ru-halide bond is possible and is actually competitive with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event. © 2013 The Royal Society of Chemistry.

UR - http://hdl.handle.net/10754/562496

UR - http://xlink.rsc.org/?DOI=C2DT32277C

UR - http://www.scopus.com/inward/record.url?scp=84877308828&partnerID=8YFLogxK

U2 - 10.1039/c2dt32277c

DO - 10.1039/c2dt32277c

M3 - Article

SN - 1477-9226

VL - 42

SP - 7312

EP - 7317

JO - Dalton Trans.

JF - Dalton Trans.

IS - 20

ER -

Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts

Abstract

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