title: An "intermediate spin" nickel hydride complex stemming from delocalized Ni2(μ-H)2 bonding.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Wisconsin, Madison , 1101 University Avenue, Madison, Wisconsin 53706, United States.
authors.forename: Shu A
authors.initials: SA
authors.lastname: Yao
authors.forename: Amanda R
authors.initials: AR
authors.lastname: Corcos
authors.forename: Ivan
authors.initials: I
authors.lastname: Infante
authors.forename: Elizabeth A
authors.initials: EA
authors.lastname: Hillard
authors.forename: Rodolphe
authors.initials: R
authors.lastname: Clérac
authors.forename: John F
authors.initials: JF
authors.lastname: Berry
mesh_terms: D015394:Molecular Structure; D009532:Nickel / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013696:Temperature
chemical_list: D009942:Organometallic Compounds; D009532:Nickel