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

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

Cite this

Zieliński, Adam ; Szczepaniak, Grzegorz ; Gajda, Roman ; Woźniak, Krzysztof ; Trzaskowski, Bartosz ; Vidović, Dragoslav ; Kajetanowicz, Anna ; Grela, Karol. / Ruthenium Olefin Metathesis Catalysts Systematically Modified in Chelating Benzylidene Ether Fragment : Experiment and Computations. In: European Journal of Inorganic Chemistry. 2018 ; Vol. 2018, No. 32. pp. 3675-3685.
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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.",
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Ruthenium Olefin Metathesis Catalysts Systematically Modified in Chelating Benzylidene Ether Fragment : Experiment and Computations. / Zieliński, Adam; Szczepaniak, Grzegorz; Gajda, Roman; Woźniak, Krzysztof; Trzaskowski, Bartosz; Vidović, Dragoslav; Kajetanowicz, Anna; Grela, Karol.

In: European Journal of Inorganic Chemistry, Vol. 2018, No. 32, 31.08.2018, p. 3675-3685.

Research output: Contribution to journalArticleResearchpeer-review

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T1 - Ruthenium Olefin Metathesis Catalysts Systematically Modified in Chelating Benzylidene Ether Fragment

T2 - Experiment and Computations

AU - Zieliński, Adam

AU - Szczepaniak, Grzegorz

AU - Gajda, Roman

AU - Woźniak, Krzysztof

AU - Trzaskowski, Bartosz

AU - Vidović, Dragoslav

AU - Kajetanowicz, Anna

AU - Grela, Karol

PY - 2018/8/31

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AB - 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.

KW - Computations

KW - Homogeneous catalysis

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KW - Ring-Closing Metathesis

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