Ruthenium Olefin Metathesis Catalysts Systematically Modified in Chelating Benzylidene Ether Fragment: Experiment and Computations

Adam Zieliński, Grzegorz Szczepaniak, Roman Gajda, Krzysztof Woźniak, Bartosz Trzaskowski, Dragoslav Vidović, Anna Kajetanowicz, Karol Grela

Research output: Contribution to journalArticleResearchpeer-review

4 Citations (Scopus)

Abstract

Five Hoveyda–Grubbs-type complexes bearing cyclopropyl to cycloheptyl ether moieties in the chelating benzylidene ligand have been synthesized and investigated by spectroscopic and crystallographic methods. Their experimentally measured catalytic activity in model ring-closing metathesis (RCM) reactions was studied at catalyst loading down to 10 ppm and compared with DFT calculations. The latter can be used as a reliable and accurate guidance in the fast and inexpensive design of new metathesis catalysts, as we were able to find a good correlation between the initiation rate and free-energy barrier of the reaction.

Original languageEnglish
Pages (from-to)3675-3685
Number of pages11
JournalEuropean Journal of Inorganic Chemistry
Volume2018
Issue number32
DOIs
Publication statusPublished - 31 Aug 2018
Externally publishedYes

Keywords

  • Computations
  • Homogeneous catalysis
  • Metathesis
  • Ring-Closing Metathesis
  • Ruthenium

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