title: [Cu32 (H)20 {S2 P(OiPr)2 }12 ]: The Largest Number of Hydrides Recorded in a Molecular Nanocluster by Neutron Diffraction.
abstract: An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu32 (H)20 {S2 P(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 (S2 PH2 )12 ].
authors.affiliation: Department of Chemistry, National Dong Hwa University, No. 1, Sec. 2, Da Hsueh Rd., Shoufeng, Hualien 97401, Taiwan (R.O.C.).
authors.forename: Rajendra S
authors.initials: RS
authors.lastname: Dhayal
authors.affiliation: Department of Chemistry, National Dong Hwa University, No. 1, Sec. 2, Da Hsueh Rd., Shoufeng, Hualien 97401, Taiwan (R.O.C.).
authors.forename: Jian-Hong
authors.initials: JH
authors.lastname: Liao
authors.affiliation: UMR-CNRS, 6226 "Institut des Sciences Chimiques de Rennes", Université de Rennes 1, 35042 Rennes Cedex (France).
authors.forename: Samia
authors.initials: S
authors.lastname: Kahlal
authors.affiliation: Chemical and Engineering Materials Division, Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (USA).
authors.forename: Xiaoping
authors.initials: X
authors.lastname: Wang
authors.affiliation: Institute of Chemistry, Academia Sinica, Nankang, Taipei, Taiwan 115 (R.O.C.).
authors.forename: Yu-Chiao
authors.initials: YC
authors.lastname: Liu
authors.affiliation: Institute of Chemistry, Academia Sinica, Nankang, Taipei, Taiwan 115 (R.O.C.).
authors.forename: Ming-Hsi
authors.initials: MH
authors.lastname: Chiang
authors.affiliation: School of Chemistry and Physics, University of KwaZulu-Natal, Private Bag X54001, Westville Campus, Durban 4000 (South Africa).
authors.forename: Werner E
authors.initials: WE
authors.lastname: van Zyl
authors.affiliation: UMR-CNRS, 6226 "Institut des Sciences Chimiques de Rennes", Université de Rennes 1, 35042 Rennes Cedex (France).
authors.forename: Jean-Yves
authors.initials: JY
authors.lastname: Saillard
authors.affiliation: Department of Chemistry, National Dong Hwa University, No. 1, Sec. 2, Da Hsueh Rd., Shoufeng, Hualien 97401, Taiwan (R.O.C.). chenwei@mail.ndhu.edu.tw.
authors.forename: C W
authors.initials: CW
authors.lastname: Liu
keywords: cluster compounds; copper; density functional calculations; hydrides; neutron diffraction