The nickel hydride complex [Cp'Ni(μ-H)]2 (1, Cp' = 1,2,3,4-tetraisopropylcyclopentadienyl) is found to have a strikingly short Ni-Ni distance of 2.28638(3) Å. Variable temperature and field magnetic measurements indicate an unexpected triplet ground state for 1 with a large zero-field splitting of +90 K (63 cm(-1)). Electronic structure calculations (DFT and CASSCF/CASPT2) explain this ground state as arising from half occupation of two nearly degenerate Ni-Ni π* orbitals.
|Number of pages||4|
|Journal||Journal of the American Chemical Society|
|Publication status||Published - 1 Oct 2014|