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Title: [Cu 32(H) 20{S 2P(O i Pr) 2 } 12 ]: The Largest Number of Hydrides Recorded in a Molecular Nanocluster by Neutron Diffraction

An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu 32(H) 20{S 2P(O i Pr) 2 } 12 ] (1 H) was synthesized and structurally characterized. The molecular structure of 1 H exhibits a hexacapped pseudo-rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2x9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu 32 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. We conclude that this result was further supported by a density functional theory investigation on the simplified model [Cu 32(H) 20(S 2PH 2) 12].
 [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [4] ;  [5] ;  [2] ;  [1]
  1. National Dong Hwa Univ., Shoufeng (Taiwan)
  2. Univ. de Rennes, Rennes (France). Inst. of Chemical Sciences
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
  4. Academia Sinica Nankang, Taipei (Taiwan). Inst.of Chemistry
  5. Univ. of KwaZulu-Natal, Durban (South Africa). School of Chemistry and Physics,
Publication Date:
Grant/Contract Number:
AC05-00OR22725; MOST 103-2113-M-259-003-MY3
Accepted Manuscript
Journal Name:
Chemistry - A European Journal
Additional Journal Information:
Journal Volume: 21; Journal Issue: 23; Journal ID: ISSN 0947-6539
ChemPubSoc Europe
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); Ministry of Science and Technology of Taiwan
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; cluster compounds; copper; density functional calculations; hydrides; neutron diffraction; copper cluster; X-ray crystal structure; ligands
OSTI Identifier: