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Issue 20, 2013
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Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT

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Abstract

Density functional theory calculations were used to predict the behaviour of a potential novel architecture of olefin metathesis catalysts, in which one of the neutral ligands of classical Ru-based catalysts, e.g. a phosphine or an N-heterocyclic carbene, is replaced by an alkylidene group. Introduction of a second alkylidene ligand favors dissociation of the remaining phosphine and the overall energy profile for the metathesis using ethylene as the probe substrate reveals that the proposed bis-alkylidene complexes might match the requirements of a good performing olefin metathesis catalyst.

Graphical abstract: Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT

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Publication details

The article was received on 02 Dec 2012, accepted on 06 Feb 2013 and first published on 07 Feb 2013


Article type: Communication
DOI: 10.1039/C3DT32884H
Citation: Dalton Trans., 2013,42, 7271-7275
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    Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT

    A. Poater, R. Credendino, C. Slugovc and L. Cavallo, Dalton Trans., 2013, 42, 7271
    DOI: 10.1039/C3DT32884H

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