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[Cu32(H)20{S2P(OiPr)2}12]: The Largest Number of Hydrides Recorded in a Molecular Nanocluster by Neutron Diffraction |
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| Authors: | Dr Rajendra S Dhayal Jian‐Hong Liao Dr Samia Kahlal Dr Xiaoping Wang Dr Yu‐Chiao Liu Dr Ming‐Hsi Chiang Prof Werner E van Zyl Prof Jean‐Yves Saillard Prof C W Liu |
| Institution: | 1. Department of Chemistry, National Dong Hwa University, No. 1, Sec. 2, Da Hsueh Rd., Shoufeng, Hualien 97401, Taiwan (R.O.C.);2. UMR‐CNRS, 6226 “Institut des Sciences Chimiques de Rennes”, Université de Rennes 1, 35042 Rennes Cedex (France);3. Chemical and Engineering Materials Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (USA);4. Institute of Chemistry, Academia Sinica, Nankang, Taipei, Taiwan 115 (R.O.C.);5. School of Chemistry and Physics, University of KwaZulu‐Natal, Private Bag X54001, Westville Campus, Durban 4000 (South Africa) |
| Abstract: | An air‐ and moisture‐stable nanoscale polyhydrido copper cluster Cu32(H)20{S2P(OiPr)2}12] ( 1H ) was synthesized and structurally characterized. The molecular structure of 1H exhibits a hexacapped pseudo‐rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2×9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu32 cluster is stabilized by 12 dithiophosphate ligands and a record number of 20 hydride ligands, which were found by high‐resolution neutron diffraction to exhibit tri‐, tetra‐, and pentacoordinated hydrides in capping and interstitial modes. This result was further supported by a density functional theory investigation on the simplified model Cu32(H)20(S2PH2)12]. |
| Keywords: | cluster compounds copper density functional calculations hydrides neutron diffraction |