ArticleThe journal of physical chemistry. A2023
An Anthracene-Thiolate-Ligated Ruthenium Complex: Computational Insights into Z-Stereoselective Cross Metathesis.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Construction of quaternary stereocenters via Ru-catalyzed asymmetric ring-closing metathesis.Nature communications · 2026Article
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Authors and funding
2 authors.
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Abstract
Stereoselective control of the cross metathesis of olefins is a crucial aspect of synthetic procedures. In this study, we utilized density functional theory methods to calculate thermodynamic and kinetic descriptors to explore the stereoselectivity of cross metathesis between allylbenzene and 2-butene-1,4-diyl diacetate. A ruthenium-based complex, characterized primarily by an anthracene-9-thiolate ligand, was designed in silico to completely restrict the E conformation of olefins through a bottom-bound mechanism. Our investigation of the kinetics of all feasible propagation routes demonstrated that Z-stereoisomers of metathesis products can be synthesized with an energy cost of only 13 kcal/mol. As a result, we encourage further research into the synthetic strategies outlined in this work.
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