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[Cu13S2CNnBu26(acetylide)4]+: A Two-Electron Superatom

Abstract : The first structurally characterized copper cluster with a Cu centered cuboctahedral arrangement, a model of the bulk copper fcc structure, was observed in [Cu (S CN Bu ) (C≡CR) ](PF ) (R=C(O)OMe, C H F) nanoclusters. Four of the eight triangular faces of the cuboctahedron are capped by acetylide groups in μ  fashion, and each of the six square faces is bridged by a dithiolate ligand in μ ,μ fashion, which leads to a truncated tetrahedron of twelve sulfur atoms. DFT calculations are fully consistent with the description of these Cu clusters as two-electron superatoms, that is, a [Cu ] core passivated by ten monoanionic ligands, with an a HOMO containing two 1S jellium electrons.
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Kiran Chakrahari, Jian-Hong Liao, Samia Kahlal, Yu-Chiao Liu, Ming-Hsi Chiang, et al.. [Cu13S2CNnBu26(acetylide)4]+: A Two-Electron Superatom. Angewandte Chemie International Edition, Wiley-VCH Verlag, 2016, 55 (47), pp.14704--14708. ⟨10.1002/anie.201608609⟩. ⟨hal-01416451⟩

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