Density functional studies of influences of Ni triad metals and solvents on oxidative addition of MeI to [M(CH3)2(NH3)2] complexes and C-C reductive elimination from [M(CH3)3(NH3)2I] complexes

►We investigated the oxidative additions of [M(CH3)2(NH3)2] complexes (M = Ni, Pd, Pt) with MeI. ►Solvation effects in these oxidative addition reactions were also investigated. ►The ethane reductive elimination from fac-[M(CH3)3(NH3)2I] are also studied. ►In contrast to the reductive elimination, the oxidative addition is less sensitive to the metal.