Title

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

Document Type

Article

Journal/Book Title

Angewandte Chemie International Edition

Publication Date

6-17-2019

Publisher

Wiley‐VCH Verlag GmbH & Co. KGaA

Award Number

NSF, Division of Chemistry 1664379

Funder

NSF, Division of Chemistry

Volume

58

Issue

25

First Page

8367

Last Page

8371

Abstract

We report the characterization of the compound [K([2.2.2]crypt)]4[In8Sb13], which proves to contain a 1:1 mixture of [Sb@In8Sb12]3− and [Sb@In8Sb12]5−. The tri‐anion displays perfect Th symmetry, the first completely inorganic molecule to do so, and contains eight equivalent In3+ 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.

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