Monatshefte für Chemie - Chemical Monthly

, Volume 146, Issue 7, pp 1131–1141 | Cite as

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

Original Paper

Abstract

This work was conducted to provide an overview on the position of the thermodynamic cistrans 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

Keywords

Olefin metathesis Ruthenium Catalysis Density functional theory 

Supplementary material

706_2015_1433_MOESM1_ESM.xyz (959 kb)
Supplementary material 1 (XYZ 958 kb)

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Copyright information

© Springer-Verlag Wien 2015

Authors and Affiliations

  1. 1.Institute of Chemistry and Technology of MaterialsGraz University of Chemistry and Technology, NAWI GrazGrazAustria
  2. 2.KAUST Catalysis CenterKing Abdullah University of Science and Technology (KAUST)ThuwalSaudi Arabia

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