The chemical bonding of Zintl clusters is still an evolving and hot topic in modern chemistry. In this paper we synthesized a novel [K([2.2.2]crypt)]4[In8Bi13] complex in a condensed phase. The quantum chemical calculations and X-ray data revealed that the compound consists of the 1:1 mixture of [Bi@In8Bi12]3− and [Bi@In8Bi12]5− clusters. To the date, those clusters are the largest binary clusters composed of In and Bi elements. Herein, we introduce a spherical aromatic description of chemical bonding for such clusters. We show through AdNDP, ELF, and induced magnetic field and quantitative NICS analyzes that both clusters are spherically aromatic which explains their high symmetry, stability, and peculiar magnetic properties. We believe that this work will help researchers in the further development and understanding of chemical bonding in Zintl clusters.
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NSF, Division of Chemistry (CHE)
Utah State University
NSF, Division of Chemistry (CHE) 1664379
Deciphering Delocalized Bonding in Excited States, Solvated Species and Novel 0-, 1-, 2-, and 3-Dimensional Chemical Systems
See the README.txt file/
Tkachenko, N. V., Zhang, X., Qiao, L., Shu, C., Steglenko, D., Muñoz‐Castro, A., Sun, Z., & Boldyrev, A. I. (2020). Spherical Aromaticity of All‐Metal [Bi@In 8 Bi 12 ] 3−/5− Clusters. Chemistry – A European Journal, 26(9), 2073–2079. https://doi.org/10.1002/chem.201905264
This work is licensed under a Creative Commons Attribution 4.0 License.
Boldyrev, A. I., & Tkachenko, N. (2021). Data from: Spherical Aromaticity of All-Metal [Bi@In8Bi12]3−/5− Clusters. Utah State University. https://doi.org/10.26078/8SN6-V467
Additional FilesREADME.txt (2 kB)
[Bi@In8Bi12]3-_calculations.zip (9358 kB)
[Bi@In8Bi12]4-_calculations.zip (137 kB)
[Bi@In8Bi12]5-_calculations.zip (32681 kB)
Bonding_files_LANL.zip (213 kB)
Supplementary_Information.pdf (1621 kB)