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

Kiran Kumarvarma Chakrahari (1) , Jian-Hong Liao (1) , Samia Kahlal (2) , Yu-Chiao Liu (3) , Ming-Hsi Chiang (3) , Jean-Yves Saillard (2) , C.W. Liu (1)

1 NDHU - National Dong Hwa University
2 ISCR - Institut des Sciences Chimiques de Rennes
3 Academica Sinica

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.

Keywords: centered cuboctahedra; copper; nanoclusters; superatoms; X-ray diffraction

Domains: Chemical Sciences

Kiran Kumarvarma 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, 2016, 55 (47), pp.14704--14708. ⟨10.1002/anie.201608609⟩. ⟨hal-01416451⟩