The intriguing modeling of cis–trans selectivity in ruthenium-catalyzed olefin metathesis

Scholarly Works

• Martínez, J. P.; Trzaskowski, B. An Anthracene-Thiolate-Ligated Ruthenium Complex: Computational Insights into Z-Stereoselective Cross Metathesis. The journal of physical chemistry. A 2023, 127, 9465–9472. doi:10.1021/acs.jpca.3c05021
• Freindorf, M.; Kraka, E. Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach. Chemical Reactivity; Elsevier, 2023; pp 301–346. doi:10.1016/b978-0-32-390257-1.00017-6
• Pump, E.; Poater, A.; Bahri-Laleh, N.; Credendino, R.; Serra, L.; Scarano, V.; Cavallo, L. Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis. Catalysis Today 2022, 388-389, 394–402. doi:10.1016/j.cattod.2020.04.071
• 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
• Reim, I.; Occhipinti, G.; Törnroos, K. W.; Fogg, D. E.; Jensen, V. R. Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts. Topics in Catalysis 2021, 65, 448–461. doi:10.1007/s11244-021-01468-3
• Reim, I.; Occhipinti, G.; Törnroos, K. W.; Fogg, D. E.; Jensen, V. R. Toward E-selective Olefin Metathesis: Computational Design and Experimental Realization of Ruthenium Thio-Indolate Catalysts. Topics in Catalysis 2021, 1–14.
• Patra, S. G.; Das, N. K. Recent advancement on the mechanism of olefin metathesis by Grubbs catalysts: A computational perspective. Polyhedron 2021, 200, 115096. doi:10.1016/j.poly.2021.115096
• Nowalk, J. A.; Fang, C.; Short, A. L.; Weiss, R. M.; Swisher, J. H.; Liu, P.; Meyer, T. Y. Sequence-Controlled Polymers Through Entropy-Driven Ring-Opening Metathesis Polymerization: Theory, Molecular Weight Control, and Monomer Design. Journal of the American Chemical Society 2019, 141, 5741–5752. doi:10.1021/jacs.8b13120
• Kędziorek, M.; Grela, K. doi:10.1002/9783527651733.ch24
• Quigley, B. L.; Grubbs, R. H. Ligand Design in Metal Chemistry - Catalyst Structure and Cis–Trans Selectivity in Ruthenium‐based Olefin Metathesis. Ligand Design in Metal Chemistry; Wiley, 2016; pp 15–45. doi:10.1002/9781118839621.ch2
• Torker, S.; Koh, M. J.; Khan, R. K. M.; Hoveyda, A. H. Regarding a Persisting Puzzle in Olefin Metathesis with Ru Complexes: Why are Transformations of Alkenes with a Small Substituent Z-Selective?. Organometallics 2016, 35, 543–562. doi:10.1021/acs.organomet.5b00970
• Zago, E.; Dubreucq, E.; Lecomte, J.; Villeneuve, P.; Fine, F.; Fulcrand, H.; Aouf, C. Synthesis of bio-based epoxy monomers from natural allyl- and vinyl phenols and the estimation of their affinity to the estrogen receptor α by molecular docking. New Journal of Chemistry 2016, 40, 7701–7710. doi:10.1039/c6nj00782a
• Motta, A.; Szeto, K. C.; Taoufik, M.; Nicholas, C. P. Energetic pathways and influence of the metallacyclobutane intermediates formed during isobutene/2-butene cross-metathesis over WH3/Al2O3 supported catalyst. Catalysis Science & Technology 2016, 6, 3386–3393. doi:10.1039/c5cy02154e
• Zhu, B.-L.; Pang, X.-Y.; Wang, G.-C. Reaction mechanism and Z-selectivity for chelated Ru-catalyzed AROCM of endic anhydride and propene: A DFT study. International Journal of Quantum Chemistry 2015, 116, 35–41. doi:10.1002/qua.25033
• Liu, P.; Taylor, B. L. H.; Garcia‐Lopez, J.; Houk, K. N. Handbook of Metathesis; Wiley, 2015; pp 199–252. doi:10.1002/9783527674107.ch7
• de Brito Sá, É.; de Matos, J. M. E. Ring closing metathesis by Hoveyda–Grubbs catalysts: A theoretical approach of some aspects of the initiation mechanism and the influence of solvent. Inorganica Chimica Acta 2015, 426, 20–28. doi:10.1016/j.ica.2014.11.007
• Naeimeh, B. L.; Laura, F.; Luigi, C.
• Marx, F. T. I.; Jordaan, J. H. L.; Lachmann, G.; Vosloo, H. C. A molecular modeling study of the changes of some steric properties of the precatalysts during the olefin metathesis reaction. Journal of computational chemistry 2014, 35, 1457–1463. doi:10.1002/jcc.23641
• Poater, A.; Falivene, L.; Cavallo, L. Olefin Metathesis; Wiley, 2014; pp 483–494. doi:10.1002/9781118711613.ch19
• Occhipinti, G.; Koudriavtsev, V.; Törnroos, K. W.; Jensen, V. R. Theory-assisted development of a robust and Z-selective olefin metathesis catalyst. Dalton transactions (Cambridge, England : 2003) 2014, 43, 11106–11117. doi:10.1039/c4dt00409d

Explore citations to this article at