Synthesis and structure of a bis-trifluoromethylthiolate complex of nickel

Reaction of [(dippe)NiI2] (dippe = 1,2-bis(diisopropylphosphino)ethane) with excess [NMe4][SCF3] led to the formation of [(dippe)Ni(SCF3)2] (1) in 92% isolated yield. Complex 1 has been structurally characterized, and the data provides the first experimentally determined bond parameters of a nickel–trifluoromethylthiolate complex. The molecule lies on a two-fold axis, with nickel-phosphorus bonds of 2.1828(4) Å and nickel-sulfur bonds of 2.2395(4) Å. Density functional theory (DFT) calculations predict that the highest occupied molecular orbital (HOMO) is sulfur-centered and the lowest unoccupied molecular orbital (LUMO) is nickel-centered.