Dalton Transactions, volume 42, issue 20, pages 7312-7317

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

Laura Falivene ¹

Albert Poater ^{2, 3}

Catherine S. J. Cazin ⁴

Christian Slugovc ⁵

Luigi Maria Cavallo ^{1, 6}

Dipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, Fisciano, Italy |

Catalan Institute for Water Research (ICRA), H2O Building, Scientific and Technological Park of the University of Girona, Emili Grahit 101, E-17003 Girona, Spain

Institut de Química Computacional, Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Spain |

⁴

EastCHEM School of Chemistry, University of St Andrews, St Andrews, UK |

⁵

Graz University of Technology, Institute for Chemistry and Technology of Materials, Stremayrgasse 9, A 8010 Graz, Austria |

⁶

King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering, Kaust Catalysis Center, Thuwal 23955-6900, Saudi Arabia |

Publication type: Journal Article

Publication date: 2013-01-01

Royal Society of Chemistry (RSC)

Journal: Dalton Transactions

scimago Q1

SJR: 0.697

CiteScore: 6.6

Impact factor: 3.5

ISSN: 14779226, 14779234

DOI: 10.1039/c2dt32277c

Copy DOI

PubMed ID: 23235534

Inorganic Chemistry

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.

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Publisher

Royal Society of Chemistry (RSC)

Journal

Dalton Transactions

scimago Q1

SJR

0.697

CiteScore

6.6

Impact factor

3.5

ISSN

14779226 (Print)

14779234 (Electronic)

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

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