Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 136, Issue 39, Pages 13538-13541Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja507342a
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Funding
- NSF [CHE-1041748, DGE-0718123]
- DOE [DE-FG02-10ER16204]
- NIH NCRR [1S10RR024601-01]
- CNRS
- Univ. Bordeaux
- Aquitaine Region
- ANR
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The nickel hydride complex [Cp'Ni(mu-H)](2) (1, Cp' = 1,2,3,4-tetraisopropylcyclopentadienyl) is found to have a strikingly short Ni-Ni distance of 2.28638(3) angstrom. 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 pi* orbitals.
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