Replication data of Buchmeiser group for: Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Catalyst

DFT calculations were carried out to explore all relevant pathways for the ring-closing metathesis (RCM) reaction of a cationic molybdenum imido alkylidene N-heterocyclic carbene (NHC) catalyst with α,ω-dienes.The 1H NMR spectrum of the reaction between [Mo(N-2,6-Me2-C6H3)(CHCMe2Ph)(IMes)(OCH(CF3)2)+ B(ArF)4–] and 1,7-octadiene confirms the absence of any β-H transfer. All NMR spectra of for the characterization of [Mo(N-2,6-Me2-C6H3)(CHCMe2Ph)(IMes)(OCH(CF3)2)+ B(ArF)4–] as well as the spectra of all NMR experiments discussed in the supporting information are included.

Used methods and instruments (with their parameters) for the aquisition of spectra can be found in the supporting information of the paper.