Molecular Modeling of Mechanisms of Decomposition of Ruthenium Metathesis Catalysts by Acrylonitrile
Magdalena Jawiczuk, Katarzyna Młodzikowska‐Pieńko, Silvio Osella, Bartosz Trzaskowski
Abstract
We report a computational mechanistic study explaining the low stability of Hoveyda–Grubbs catalyst in the presence of acrylonitrile. We show the atomistic and energetic basis of why recently synthesized cyclic alkyl amino carbene (CAAC) ruthenium catalyst is much more stable in the presence of acrylonitrile than the Hoveyda–Grubbs catalyst and the CAAC catalyst bearing phenyl group and how it affects the metathesis reaction.
Topics & Concepts
AcrylonitrileRutheniumCarbeneChemistryCatalysisMetathesisDecompositionSalt metathesis reactionAlkylCombinatorial chemistryOrganic chemistryPolymer chemistryPolymerizationCopolymerPolymerSynthetic Organic Chemistry MethodsChemical Synthesis and AnalysisOrganometallic Complex Synthesis and Catalysis