The influence of the cationic carbenes on the initiation kinetics of ruthenium-based metathesis catalysts; a DFT study

Magdalena Jawiczuk, Angelika Janaszkiewicz and Bartosz Trzaskowski
Beilstein J. Org. Chem. 2018, 14, 2872–2880. https://doi.org/10.3762/bjoc.14.266

Supporting Information

Supporting Information File 1: Mulliken partial charges, energy values and Cartesian coordinates for all investigated systems.
Format: PDF Size: 695.6 KB Download

Cite the Following Article

The influence of the cationic carbenes on the initiation kinetics of ruthenium-based metathesis catalysts; a DFT study
Magdalena Jawiczuk, Angelika Janaszkiewicz and Bartosz Trzaskowski
Beilstein J. Org. Chem. 2018, 14, 2872–2880. https://doi.org/10.3762/bjoc.14.266

How to Cite

Jawiczuk, M.; Janaszkiewicz, A.; Trzaskowski, B. Beilstein J. Org. Chem. 2018, 14, 2872–2880. doi:10.3762/bjoc.14.266

Download Citation

Citation data can be downloaded as file using the "Download" button or used for copy/paste from the text window below.
Citation data in RIS format can be imported by all major citation management software, including EndNote, ProCite, RefWorks, and Zotero.

Presentation Graphic

Picture with graphical abstract, title and authors for social media postings and presentations.
Format: PNG Size: 160.1 KB Download

Citations to This Article

Up to 20 of the most recent references are displayed here.

Scholarly Works

  • Jawiczuk, M.; Trzaskowski, B. Impact of the Olefin and Diazene Structure on the Heterofunctional Azo Metathesis Catalyzed by the First-Generation Grubbs Catalyst. Organometallics 2024. doi:10.1021/acs.organomet.4c00264
  • Marczyk, A.; Trzaskowski, B. Ruthenium Metathesis Catalysts Bearing Anionic N-Heterocyclic Carbenes: A Computational Study on Failed Approaches to Their Synthesis. Organometallics 2023, 42, 689–695. doi:10.1021/acs.organomet.3c00068
  • Jawiczuk, M.; Kuźmierkiewicz, N.; Nowacka, A. M.; Moreń, M.; Trzaskowski, B. Mechanistic, Computational Study of Alkene-Diazene Heterofunctional Cross-Metathesis Catalyzed by Ruthenium Complexes. Organometallics 2023, 42, 146–156. doi:10.1021/acs.organomet.2c00516
  • Młodzikowska-Pieńko, K.; Trzaskowski, B. Decomposition of Ruthenium Metathesis Catalysts: Unsymmetrical N-Heterocyclic Carbenes versus Cyclic Alkyl Amino Carbenes. Organometallics 2022, 41, 3627–3635. doi:10.1021/acs.organomet.2c00432
  • Martínez, J. P.; Trzaskowski, B. Electrophilicity of Hoveyda-Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates. Chemphyschem : a European journal of chemical physics and physical chemistry 2022, 23, e202200580. doi:10.1002/cphc.202200580
  • Saha, S.; Averkiev, B.; Sues, P. E. Ruthenium Phosphinimine Complex as a Fast-Initiating Olefin Metathesis Catalyst with Competing Catalytic Cycles. Organometallics 2022, 41, 2879–2890. doi:10.1021/acs.organomet.2c00487
  • Martínez, J. P.; Trzaskowski, B. Olefin Metathesis Catalyzed by a Hoveyda-Grubbs-like Complex Chelated to Bis(2-mercaptoimidazolyl) Methane: A Predictive DFT Study. The journal of physical chemistry. A 2022, 126, 720–732. doi:10.1021/acs.jpca.1c09336
  • Gras, E.; Chassaing, S. doi:10.1002/9781119531975.ch4
  • Jawiczuk, M.; Marczyk, A.; Młodzikowska-Pieńko, K.; Trzaskowski, B. Impact of the Carbene Derivative Charge on the Decomposition Rates of Hoveyda-Grubbs-like Metathesis Catalysts. The journal of physical chemistry. A 2020, 124, 6158–6167. doi:10.1021/acs.jpca.0c03096
  • Jawiczuk, M.; Młodzikowska-Pieńko, K.; Trzaskowski, B. Impact of the olefin structure on the catalytic cycle and decomposition rates of Hoveyda-Grubbs metathesis catalysts. Physical chemistry chemical physics : PCCP 2020, 22, 13062–13069. doi:10.1039/d0cp01798a
  • Młodzikowska-Pieńko, K.; Trzaskowski, B. Rate-Limiting Steps in the Intramolecular C-H Activation of Ruthenium N-Heterocyclic Carbene Complexes. The journal of physical chemistry. A 2020, 124, 3609–3617. doi:10.1021/acs.jpca.0c01354
  • Jawiczuk, M.; Młodzikowska-Pieńko, K.; Osella, S.; Trzaskowski, B. Molecular Modeling of Mechanisms of Decomposition of Ruthenium Metathesis Catalysts by Acrylonitrile. Organometallics 2020, 39, 239–246. doi:10.1021/acs.organomet.9b00372
  • Herndon, J. W. The chemistry of the carbon-transition metal double and triple bond: Annual survey covering the year 2018. Coordination Chemistry Reviews 2019, 401, 213051. doi:10.1016/j.ccr.2019.213051
  • Malinowska, M.; Kozlowska, M.; Hryniewicka, A.; Morzycki, J. W. New olefin metathesis catalyst bearing N-mesitylimidazole and nitrate ligands – Synthesis, activity, and performance in aqueous media. Journal of Organometallic Chemistry 2019, 896, 154–161. doi:10.1016/j.jorganchem.2019.06.018
Other Beilstein-Institut Open Science Activities