Project period: 2022-2026
Funding: NCN Opus 22, 2021/43/B/ST4/00122
PI: dr hab. Bartosz Trzaskowski
The main goal of this research project is a systematic study of new bis-N-heterocyclic carbene (bis-NHC) and other bis-carbene ruthenium complexes as olefin metathesis catalysts for reactions, which are difficult to perform using standard ruthenium metathesis catalysts. The main part of this project consists of the design and computational modelling of ruthenium complexes incorporating not one carbene (as in standard metathesis catalysts), but two carbenes and their potential use in demanding olefin metathesis reactions such as ring opening metathesis polymerization (ROMP) and selective ring closing metathesis (RCM) to yield tetrasubstituted double bonds. In this work, we will use a quantum chemistry approach to a) obtain a better understanding of the structural and electronic features of ruthenium complexes and carbenes that allow the formation of such bis-NHC systems in contrast to systems containing a single NHC moiety, b) explore the vast chemical space of potential bis-NHC ruthenium complexes with respect to their stability, c) study the entire catalytic pathways of selected olefin metathesis reactions catalyzed by bis-carbene ruthenium complexes to test their applicability to perform such reactions, and d) synthesize selected bis-NHC and bis-carbene complexes to validate out computational results. The results of this project will allow for a thorough characterization of a series of novel metal complexes, potential catalysts, able to perform olefin metathesis (one of the most important chemical reactions of the 21st century) and allow us to develop a general methodology, which will be used in the future to design more advanced catalysts
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