A theoretical view on the thermodynamic cis-trans equilibrium of dihalo ruthenium olefin metathesis (pre-)catalysts

Eva Pump, Luigi Cavallo, Christian Slugovc

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Abstract: This work was conducted to provide an overview on the position of the thermodynamic cis–trans equilibrium of 85 conventional and X-chelated alkylidene-ruthenium complexes (X=O, S, Se, N, P, Cl, I, Br). The reported energies (ΔE) were obtained through single-point calculations with M06 functional and TZVP basis set from BP86/SVP-optimized cis- and trans-dichloro geometries and using the polarizable continuum model to simulate the influence of the solvent. Dichloromethane and toluene were selected as examples for solvents with high and low dielectric constants. The obtained relative stabilities of the cis- and trans-dihalo derivatives of the respective alkylidene complexes will serve for a better explanation of their catalytic activity as has been disclosed herein with selected examples.Graphical abstract: [Figure not available: see fulltext.]
Original languageEnglish (US)
Pages (from-to)1131-1141
Number of pages11
JournalMonatshefte für Chemie - Chemical Monthly
Volume146
Issue number7
DOIs
StatePublished - Feb 24 2015

ASJC Scopus subject areas

  • Chemistry(all)

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