Data from: Structure and Bonding in [Sb@In8Sb12]3− and [Sb@In8Sb12]5−

Creators

Alexander I. Boldyrev, Utah State UniversityFollow
Nikolay Tkachenko, Utah State UniversityFollow

Description

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.

Author ORCID Identifier

Alexander I. Boldyrev https://orcid.org/0000-0002-8277-3669

Nikolay Tkachenko https://orcid.org/0000-0002-7296-4293

OCLC

1259516989

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip., .txt, .log, .pdf

Viewing Instructions

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Publication Date

6-15-2021

Funder

NSF, Division of Chemistry (CHE)

Publisher

Utah State University

Award Number

NSF, Division of Chemistry (CHE) 1664379

Award Title

Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems

Methodology

All manipulations and reactions were performed in a nitrogen atmosphere using standard Schlenk or glovebox techniques. En (Aldrich, 99%) and DMF (Aldrich, 99.8%) were freshly distilled by CaH2 prior to use. Tol (Aldrich, 99.8%) was distilled from sodium/benzophenone under nitrogen and stored under nitrogen. 2,2,2-crypt (4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo (8.8.8) hexacosane, purchased from Sigma-Aldirich, 98%) was dried in vacuum for one day prior to use. K5Sb4 was synthesized by heating a stoichiometric mixture of the elements at 800℃ for two days in a niobium tube. In(benzyl)3 was prepared according to literature methodology.

Referenced by

Liu, C., Tkachenko, N. V., Popov, I. A., Fedik, N., Min, X., Xu, C., Li, J., McGrady, J. E., Boldyrev, A. I., & Sun, Z. (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

Language

eng

Code Lists

N/A

Comments

Total 4 data files included, zipped into their original directories: MO and NBO files of the investigated clusters, & Supplementary Information file.

Disciplines

Chemistry

License

This work is licensed under a Creative Commons Attribution 4.0 License.

Identifier

https://doi.org/10.26078/j4cm-pa56

Recommended Citation

Boldyrev, A. I., & Tkachenko, N. (2021). Data from: Structure and Bonding in [Sb@In8Sb12]3− and [Sb@In8Sb12]5−. Utah State University. https://doi.org/10.26078/J4CM-PA56

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