Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis
KAUST DepartmentKAUST Catalysis Center (KCC)
King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering, Kaust Catalysis Center, Thuwal, 23955-6900, Saudi Arabia.
Physical Science and Engineering (PSE) Division
Chemical Science Program
Online Publication Date2020-05-16
Print Publication Date2020-05
Embargo End Date2021-05-16
Permanent link to this recordhttp://hdl.handle.net/10754/662867
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AbstractThe examination of cross metathesis reactions leading to the desired product has been conducted to uncover computationally the origin of the chemo-, regio- and stereoselectivity. The comparison between the relative stabilities of all involved intermediates and products, together with the transition states, links to the probability for the respective pathway. Particularly, the respective transition states for each reaction tune the regio- and stereoselectivity because they lead to define the energy barriers needed to be overcome to form the new olefin as final product. The broad range of studied reactions with the 2nd generation Grubbs catalysts allows concluding in detail the points to pay attention and thus helps to understand the chemo-, regio- and stereoselectivity in new olefin metathesis reactions. Here, a web-server joins all these mechanistic insights which is intended to support future predictive olefin metathesis catalysis.
CitationPump, E., Poater, A., Bahri-Laleh, N., Credendino, R., Serra, L., Scarano, V., & Cavallo, L. (2020). Regio, stereo and chemoselectivity of 2nd generation Grubbs ruthenium-catalyzed olefin metathesis. Catalysis Today. doi:10.1016/j.cattod.2020.04.071
SponsorsL.C. thanks the HPC team of Enea (www.enea.it) for using the ENEA-GRID and the HPC facilities CRESCO (www.cresco.enea.it) in Portici, Italy. E.P. gratefully acknowledges to King Abdullah University of Science and Technology (KAUST) for financial support of this work. A. P. is a Serra Húnter Fellow and ICREA Academia 2019 Prize, and thanks the Spanish MCIU for a project PGC2018-097722-B-I00, the Reference Network in Theoretical and Computational Chemistry (XRCTC) and Bosch i Gimpera Foundation for the project VALCHEM2016. N.B-L. thanks Iran National Science Foundation (INSF) for financial support of this work under the project No 96008930.