DATASET A Comparison of β–Phenyl Elimination in Nickel and Palladium Alkyl Complexes: A Potentially Relevant Process in the Mizoroki–Heck Reaction

The following supplementary information can be downloaded at https://www.mdpi.com/article/10.3390/inorganics12030089/s1, Computational results showing the energy of π–arene intereactions in isostructural Ni-neophyl complexes with DMPE, DiPPE and DtBPE,conformational isomers of neophyl-triflate complexes, energy component breakdown for all stationary points located in the β–Ph elimination and hydrolyses reactions of Ni and Pd neophyl species, and molecular drawings and atomic coordinates for all optimized geometries.