文摘
The nickel hydride complex [Cp鈥睳i(渭-H)]2 (1, Cp鈥?= 1,2,3,4-tetraisopropylcyclopentadienyl) is found to have a strikingly short Ni鈥揘i distance of 2.28638(3) 脜. 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鈥?). Electronic structure calculations (DFT and CASSCF/CASPT2) explain this ground state as arising from half occupation of two nearly degenerate Ni鈥揘i 蟺* orbitals.