Project period: 2017-2021
Funding: NCN Sonata Bis 6, UMO-2016/22/E/ST4/00573
PI: dr hab. Bartosz Trzaskowski
The main part of this project consists of the design and modelling of new anionic, cationic and mesoionic N-heterocyclic carbene derivatives, which can be used as transition metal complexing agents to produce new catalysts. We will focus on ruthenium-based complexes as candidates for efficient metathesis, hydrogenation, transfer hydrogenation and hydrosilylation catalytic reactions. For these complexes we will computationally explore all possible catalytic reactions paths and degradation paths and select the best candidates for efficient catalysts for the synthesis. The second theme of this proposal is the development of new computational methods to accurately describe newly designed complexes not only at the atomic level but also at the nano/mesoscale level. 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.
Selected publications
M. Jawiczuk, A. Marczyk, B. Trzaskowski, "Decomposition of ruthenium olefin metathesis catalyst; a review", Catalysts, 10, 887 (2020). doi: 10.3390/catal10080887
M. Jawiczuk, A. Marczyk, K. Młodzikowska-Pieńko, B. Trzaskowski, "Impact of the Carbene Derivative Charge on the Decomposition Rates of Hoveyda-Grubbs-Like Metathesis Catalysts", J. Phys. Chem. A, 124, 6158-6167 (2020). doi: 10.1021/acs.jpca.0c03096
M. Jawiczuk, K. Młodzikowska-Pieńko, B. Trzaskowski, "Impact of the olefin structure on the catalytic cycle and decomposition rates of Hoveyda-Grubbs metathesis catalyst", Phys. Chem. Chem. Phys., 22, 13062-13069 (2020). doi: 10.1039/D0CP01798A
K. Młodzikowska-Pieńko, B. Trzaskowski, "Rate-Limiting Steps in the Intramolecular C-H Activation of Ruthenium N-Heterocyclic Carbene Complexes", J. Phys. Chem. A, 124, 3609-3617 (2020). doi: 10.1021/acs.jpca.0c01354