Structure and Bonding in [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5−
Angewandte Chemie International Edition
Wiley‐VCH Verlag GmbH & Co. KGaA
NSF, Division of Chemistry 1664379
NSF, Division of Chemistry
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.
Liu, C., Tkachenko, N. V., Popov, I. A., Fedik, N., Min, X., Xu, C.-Q., et al. (2019). Structure and Bonding in [Sb@In 8 Sb 12 ] 3− and [Sb@In 8 Sb 12 ] 5−. Angewandte Chemie International Edition, 58(25), 8367–8371. https://doi.org/10.1002/anie.201904109