Ontology highlight
ABSTRACT:
SUBMITTER: Mlodzikowska-Pienko K
PROVIDER: S-EPMC7590980 | biostudies-literature | 2020 May
REPOSITORIES: biostudies-literature
Młodzikowska-Pieńko Katarzyna K Trzaskowski Bartosz B
The journal of physical chemistry. A 20200424 18
Ruthenium (II) complexes with N-heterocyclic carbenes (NHC) are commonly used as efficient catalysts in hydrogenation of olefins with simultaneous intramolecular C-H activation. Using the DFT approach, we have investigated the entire hydrogenation reaction pathway for four new potential catalysts and ethylene, a model substrate. Our calculations imply that the dissociation of phosphine is the rate-limiting step of hydrogenation, contrary to recent computational results. We also found that cataly ...[more]