Data from: [Sn8]6−-Bridged Mixed-Valence ZnI/ZnII in {[K2ZnSn8(ZnMes)]2}4− Inverse Sandwich-Type Cluster Supported by a ZnI−ZnI Bond

Creators

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

Description

Since [Sn8]6− was discovered from the solid-state phase in 2000, its solution chemistry has been elusive due to the high charges and chemical activity. Herein, we report the synthesis and characterization of an inverse sandwich-type cluster dimer {[K2ZnSn8(ZnMes)]2}4− (1 a), in which the highly charged [Sn8]6− is captured by mixed-valence ZnI/ZnII to form the dimer {closo-[Zn2Sn8]}2 moieties bridged by a Zn-Zn bond. Such Zn-Sn cluster not only exhibits a novel example of mixed-valence ZnI/ZnII for stabilizing highly active anion species, but also indicates the [Sn8]6− cluster can act as a novel bridging ligand, like arene, with a η4:η4-fashion. Theoretical calculations indicate that a significant delocalization of electrons over Zn atoms plays a vital role in the stabilization of the [Sn8]6− species. The AdNDP and magnetic response analyses clearly showed the presence of local σ-aromaticity in three cluster fragments: two ZnSn4 caps and Sn8 square antiprism.

Author ORCID Identifier

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

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

OCLC

1259516840

Document Type

Dataset

DCMI Type

Dataset

File Format

.zip, .txt, .in, .log, .out, .data, .molden, .pdf

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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

See the README.txt file.

Referenced by

Xu, H., Tkachenko, N. V., Muñoz‐Castro, A., Boldyrev, A. I., & Sun, Z. (2021). [Sn 8 ] 6− ‐Bridged Mixed‐Valence Zn I /Zn II in {[K 2 ZnSn 8 (ZnMes)] 2 } 4− Inverse Sandwich‐Type Cluster Supported by a Zn I −Zn I Bond. Angewandte Chemie International Edition, 60(18), 9990–9995. https://doi.org/10.1002/anie.202102578

Language

eng

Code Lists

N/A

Comments

Total 19 data files included, zipped into their original directories. Chemical bonding analysis files, Charge distribution analysis files, Supplementary Information file.

License

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

Identifier

https://doi.org/10.26078/xzk1-qr44

Recommended Citation

Boldyrev, A. I., & Tkachenko, N. (2021). Data from: [Sn8]6−-Bridged Mixed-Valence ZnI/ZnII in {[K2ZnSn8(ZnMes)]2}4− Inverse Sandwich-Type Cluster Supported by a ZnI−ZnI Bond. Utah State University. https://doi.org/10.26078/XZK1-QR44

Checksum

9b1ae7f41ec6c9826e3d303e1ef423d6