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Title: Structure and Bonding in [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5−

Journal Article · · Angewandte Chemie
 [1];  [2];  [3];  [2];  [4];  [5];  [5];  [6]; ORCiD logo [2]; ORCiD logo [7]
  1. School of Materials Science and Engineering State Key Laboratory of Elemento-Organic Chemistry Tianjin Key Lab for Rare Earth Materials and Applications Centre for Rare earth and inorganic functional materials Nankai University Tianjin 300350 China, College of Chemistry and Chemical Engineering Central South University Changsha 410083 Hunan P. R. China
  2. Department of Chemistry and Biochemistry Utah State University 0300, Old Main Hill Logan Utah 84322-0300 USA
  3. Theoretical Division Los Alamos National Laboratory Los Alamos New Mexico 87545 USA
  4. State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of Sciences 5625 Renmin Street Changchun Jilin 130022 China
  5. Department of Chemistry and Key Laboratory of Organic Optoelectronics &, Molecular Engineering of Ministry of Education Tsinghua University Beijing 100084 China
  6. Department of Chemistry University of Oxford South Parks Road Oxford OX1 3QZ UK
  7. School of Materials Science and Engineering State Key Laboratory of Elemento-Organic Chemistry Tianjin Key Lab for Rare Earth Materials and Applications Centre for Rare earth and inorganic functional materials Nankai University Tianjin 300350 China, State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of Sciences 5625 Renmin Street Changchun Jilin 130022 China

Abstract We report the characterization of the compound [K([2.2.2]crypt)] 4 [In 8 Sb 13 ], which proves to contain a 1:1 mixture of [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5− . The tri‐anion displays perfect T h symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In 3+ centers in a cube. The gas‐phase potential energy surface of the penta‐anion has eight equivalent minima where the extra pair of electrons is localized on one In + center, and these minima are linked by low‐lying transition states where the electron pair is delocalized over two adjacent centers. The best fit to the electron density is obtained from a model where the structure of the 5− cluster lies close to the gas‐phase transition state.

Sponsoring Organization:
USDOE
Grant/Contract Number:
89233218CNA000001
OSTI ID:
1525542
Journal Information:
Angewandte Chemie, Journal Name: Angewandte Chemie Journal Issue: 25 Vol. 131; ISSN 0044-8249
Publisher:
Wiley Blackwell (John Wiley & Sons)Copyright Statement
Country of Publication:
Germany
Language:
English

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