Project period: 2019-2023
Funding: NCN Opus 15, UMO-2018/29/B/ST4/00805
PI: dr hab. Bartosz Trzaskowski
The main goal of this research project is a systematic study of homogenous catalysts based on mechanically interlocked molecules directed toward better understanding of the fundamental aspects of their action. The main part of this project consists of the design and computational modelling of new mechanically interlocked catalysts incorporating carbenes in their structure. We will focus on the use of such systems in both organocatalysis as well as transition metal catalysis, with particular emphasis on designing candidates for efficient stereoselective metathesis catalysts. Controlling stereoselectivity in metathesis reactions, and cross-metathesis in particular, has long been a goal of research, as there is a pressing need to develop reliable routes to stereopure internal olefin products. In this work we will use a combined molecular dynamics / reactive force-field / quantum chemistry approach to explore both the static and dynamic properties of the newly designed systems. This task will be carried out in an interdisciplinary team consisting of scientists - experts in rational design and modeling of transition metal complexes, organometallic chemistry and physics. The results of this project will allow for an accurate characterization of a series of new mechanically interlocked molecules, potential catalysts and allow to develop a general methodology, which will be used in the future to design new, better catalysts.
Selected publications
J.P. Martinez, B. Trzaskowski, "Olefin metathesis catalyzed by a Hoveyda-Grubbs-like complex chelated to bis(2-mercaptoimidazolyl) methane: a predictive DFT study", J. Phys. Chem. A, 126, 720-732 (2022). doi: 10.1021/acs.jpca.1c09336
J.P. Martinez, B. Trzaskowski, "On the Stereoselectivity of the Cross Metathesis of Olefins Catalyzed by a Second-Generation Catalyst", Cat. Commun., 172, 106552 (2022). doi: 10.1016/j.catcom.2022.106552