Description

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.

OCLC

1259517104

Document Type

Dataset

DCMI Type

Dataset

File Format

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

Viewing Instructions

Files will need to be unzipped.

Publication Date

6-16-2021

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

See the README.txt file/

Referenced by

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

Language

eng

Code Lists

N/A

Comments

Total 21 data files included, zipped into their original directories. Chemical bonding analysis files, optimization files, ELF analysis files, NICS analysis files, Supplementary Information file.

License

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

Identifier

https://doi.org/10.26078/8sn6-v467

Checksum

8bd423e20d4f14880cc3e2c1ac92ccec

Additional Files

README.txt (2 kB)
MD5: 1586efd9c72e4e72a5ec58b8e7cb1609

[Bi@In8Bi12]3-_calculations.zip (9358 kB)
MD5: 40b7eeda9142f0f3e3092231fab3961d

[Bi@In8Bi12]4-_calculations.zip (137 kB)
MD5: ee8087080dce8199513297410617831a

[Bi@In8Bi12]5-_calculations.zip (32681 kB)
MD5: 9a9f6d10a6301ecedabe65d0833d041c

Bonding_files_LANL.zip (213 kB)
MD5: 7930f9ac1d30562ef19ffde98fbfc057

Supplementary_Information.pdf (1621 kB)
MD5: 459f441a82dd049fbd56a60544a5401e

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