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

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

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.

Original language	English
Pages (from-to)	7312-7317
Number of pages	6
Journal	Dalton Transactions
Volume	42
Early online date	8 Nov 2012
DOIs	https://doi.org/10.1039/c2dt32277c
Publication status	Published - 2013

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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 competitivewith 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.",

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

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AU - Falivene, Laura

AU - Poater, Albert

AU - Cazin, Catherine S.J.

AU - Slugovc, Christian

AU - Cavallo, Luigi

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 competitivewith 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.

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 competitivewith 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.

U2 - 10.1039/c2dt32277c

DO - 10.1039/c2dt32277c

M3 - Article

SN - 1477-9226

VL - 42

SP - 7312

EP - 7317

JO - Dalton Transactions

JF - Dalton Transactions

ER -

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

Abstract

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