Specialized Ruthenium Olefin Metathesis Catalysts Bearing Bulky Unsymmetrical NHC Ligands: Computations, Synthesis, and Application Paweł Małecki Katarzyna Gajda Roman Gajda Krzysztof Woźniak Bartosz Trzaskowski Anna Kajetanowicz Karol Grela 10.1021/acscatal.8b04783.s002 https://acs.figshare.com/articles/dataset/Specialized_Ruthenium_Olefin_Metathesis_Catalysts_Bearing_Bulky_Unsymmetrical_NHC_Ligands_Computations_Synthesis_and_Application/7492355 Second-generation ruthenium olefin metathesis catalysts were investigated with systematic variation of the unsymmetrical uNHC ligands. Depending on the uNHC steric bulk, the catalysts exhibited different activity and selectivity in metathesis reactions. DFT calculations and X-ray crystallographic data were used to understand the influence of uNHC ligand structure on the catalyst properties. Furthermore, the catalysts were examined in the context of reactions that are problematic for general-purpose Ru catalysts, including industrially important self-cross metathesis of α-olefins and ethenolysis of ethyl oleate. 2018-12-20 15:34:08 catalyst properties unsymmetrical uNHC ligands Specialized Ruthenium Olefin Metathesis Catalysts Bearing Bulky Unsymmetrical NHC Ligands uNHC ligand structure self-cross metathesis Ru catalysts α- olefins DFT calculations Application Second-generation ruthenium olefin metathesis catalysts ethyl oleate metathesis reactions uNHC steric bulk